FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2025-07-23

All entries: 44592

Number of unique PDB entries: 7794

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FMODB ID: 8N7VY

Calculation Name: 1E9S-L-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1E9S

Chain ID: L

ChEMBL ID:

UniProt ID: Q04230

Base Structure: X-ray

Registration Date: 2025-07-07

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptH
Protonation MOE:Protonate 3D
Complement MOE:Structure Preparation
Water No
Procedure Auto-FMO protocol ver. 2.20220422
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 795
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -7452547.280482
FMO2-HF: Nuclear repulsion 7287346.67894
FMO2-HF: Total energy -165200.601542
FMO2-MP2: Total energy -165686.20439


3D Structure
Snapshot
 
Ligand structure

ligand structure
Ligand Interaction
ligand interaction
Ligand binding energy
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
N/AN/AN/AN/AN/AN/A


Interactive mode: IFIE and PIEDA for fragment #1(L:72:ASN)


Summations of interaction energy for fragment #1(L:72:ASN)
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-10.545-6.7583.371-3.163-4-0.006
Interaction energy analysis for fragmet #1(L:72:ASN)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.071 / q_NPA : 0.023
Distance from base fragment(s) [Å]
Dist
Interaction energy by IFIE and PIEDA
[kcal/mol]
| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >
Fragment charge [e]
FCHARGE q_Mulliken
q_NPA q(I=>J)
Residue
Res #    RES   
Sort
Graph Options
X Axis Label
Y Axis Max Y Axis Min
Display   
frag_NumFragment number. ChainChain species. Res #Residue number. RES3-letter code of amino acid residue, ligand and solvent molecule. FCHARGEFormal charge [e]. q_MullikenFragment charge evaluated by Mulliken charge [e]. q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. DISTDistance from Ligand [Å]. TotalIFIE at MP2 level [kcal/mol]. ESElectro static interaction energy by PIEDA [kcal/mol]. EXExchange-repulsion energy by PIEDA [kcal/mol]. CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. DI(MP2)Dispersion energy by PIEDA [kcal/mol]. q(I=>J)Charge transfer value from I to J fragmens [e].
4L73SER0-0.0400.0544.2030.8001.0750.000-0.127-0.1470.000
5L74VAL00.117-0.1113.199-0.8781.0310.012-1.069-0.8530.003
6L74VAL0-0.0870.1203.697-0.0880.0610.003-0.053-0.1000.000
7L75GLY00.072-0.0735.155-1.111-1.074-0.0020.000-0.0360.000
8L76GLN00.0320.0287.2570.1940.1940.0000.0000.0000.000
9L76GLN0-0.0280.0965.2180.6030.596-0.001-0.0060.0140.000
10L77GLY00.036-0.0958.7040.1090.1090.0000.0000.0000.000
11L78GLU00.000-0.03311.4620.1620.1620.0000.0000.0000.000
12L78GLU-1-1.030-0.88810.549-0.273-0.2730.0000.0000.0000.000
13L79PHE00.094-0.09610.5830.1530.1530.0000.0000.0000.000
14L79PHE0-0.1470.0748.7250.0580.0580.0000.0000.0000.000
15L80GLY00.007-0.06911.093-0.166-0.1660.0000.0000.0000.000
16L81GLY00.0360.00911.023-0.017-0.0170.0000.0000.0000.000
17L82ALA00.107-0.0187.559-0.158-0.1580.0000.0000.0000.000
18L82ALA0-0.0800.1176.6500.0160.0160.0000.0000.0000.000
19L83PRO00.020-0.0963.2540.6540.3330.0020.489-0.1710.001
20L84PHE00.083-0.0293.526-1.947-1.7630.0340.060-0.278-0.001
21L84PHE0-0.0520.0644.961-0.0180.052-0.001-0.026-0.0440.000
22L85LYS00.122-0.0572.5030.8261.2103.080-2.144-1.320-0.007
23L85LYS10.8611.0643.483-8.342-7.9210.023-0.171-0.2720.001
24L86ARG00.063-0.1143.165-0.012-0.5180.0540.455-0.0040.000
25L86ARG10.8051.0487.328-1.459-1.4590.0000.0000.0000.000
26L87PHE00.136-0.0876.736-0.338-0.3380.0000.0000.0000.000
27L87PHE0-0.1460.0869.2670.0030.0030.0000.0000.0000.000
28L88LEU00.024-0.1199.4650.1300.1300.0000.0000.0000.000
29L88LEU0-0.1000.10310.5900.0090.0090.0000.0000.0000.000
30L89ARG00.065-0.11212.5780.0150.0150.0000.0000.0000.000
31L89ARG10.8421.05115.749-0.176-0.1760.0000.0000.0000.000
32L90GLY00.010-0.08114.729-0.039-0.0390.0000.0000.0000.000
33L91THR00.031-0.01017.0810.0540.0540.0000.0000.0000.000
34L91THR0-0.0120.10917.0600.0100.0100.0000.0000.0000.000
35L92ARG00.084-0.11214.169-0.035-0.0350.0000.0000.0000.000
36L92ARG10.8791.06312.268-0.343-0.3430.0000.0000.0000.000
37L93ILE00.110-0.06613.5850.0360.0360.0000.0000.0000.000
38L93ILE0-0.0420.12012.7180.0040.0040.0000.0000.0000.000
39L94VAL00.002-0.08613.232-0.020-0.0200.0000.0000.0000.000
40L94VAL0-0.1500.07114.3790.0160.0160.0000.0000.0000.000
41L95SER00.135-0.07015.141-0.044-0.0440.0000.0000.0000.000
42L95SER0-0.0060.09515.3310.0240.0240.0000.0000.0000.000
43L96GLY00.089-0.07416.7170.0520.0520.0000.0000.0000.000
44L97GLY00.000-0.00919.9190.0320.0320.0000.0000.0000.000
45L98LYS00.103-0.00117.5180.0320.0320.0000.0000.0000.000
46L98LYS10.9171.06613.648-0.195-0.1950.0000.0000.0000.000
47L99LEU00.121-0.10519.0240.0470.0470.0000.0000.0000.000
48L99LEU0-0.0370.14519.958-0.003-0.0030.0000.0000.0000.000
49L100LYS00.083-0.07620.9020.0230.0230.0000.0000.0000.000
50L100LYS10.8811.08223.7210.1220.1220.0000.0000.0000.000
51L101ARG00.032-0.11022.4770.0050.0050.0000.0000.0000.000
52L101ARG10.8751.05518.283-0.001-0.0010.0000.0000.0000.000
53L102MET00.032-0.09521.7530.0160.0160.0000.0000.0000.000
54L102MET0-0.1330.07218.917-0.002-0.0020.0000.0000.0000.000
55L103THR0-0.024-0.09322.9220.0170.0170.0000.0000.0000.000
56L103THR0-0.0520.05224.004-0.005-0.0050.0000.0000.0000.000
57L104ARG00.167-0.06025.922-0.003-0.0030.0000.0000.0000.000
58L104ARG10.8511.07327.1610.0070.0070.0000.0000.0000.000
59L105GLU00.065-0.11828.1980.0140.0140.0000.0000.0000.000
60L105GLU-1-0.927-0.82230.7400.0370.0370.0000.0000.0000.000
61L106LYS00.074-0.09331.122-0.006-0.0060.0000.0000.0000.000
62L106LYS10.7911.01433.064-0.051-0.0510.0000.0000.0000.000
63L107ALA00.099-0.06734.282-0.004-0.0040.0000.0000.0000.000
64L107ALA0-0.0850.06336.0880.0000.0000.0000.0000.0000.000
65L108LYS00.113-0.08435.317-0.001-0.0010.0000.0000.0000.000
66L108LYS10.8641.07338.9540.0040.0040.0000.0000.0000.000
67L109GLN0-0.021-0.12633.7070.0030.0030.0000.0000.0000.000
68L109GLN0-0.0650.10530.2600.0000.0000.0000.0000.0000.000
69L110VAL00.140-0.08534.542-0.001-0.0010.0000.0000.0000.000
70L110VAL0-0.0430.15234.4790.0010.0010.0000.0000.0000.000
71L111THR0-0.025-0.11031.5550.0060.0060.0000.0000.0000.000
72L111THR0-0.084-0.00431.0880.0020.0020.0000.0000.0000.000
73L112VAL00.100-0.08830.084-0.001-0.0010.0000.0000.0000.000
74L112VAL0-0.0520.10529.1230.0000.0000.0000.0000.0000.000
75L113ALA00.160-0.08628.2220.0000.0000.0000.0000.0000.000
76L113ALA0-0.0650.11627.443-0.003-0.0030.0000.0000.0000.000
77L114GLY0-0.018-0.11127.622-0.014-0.0140.0000.0000.0000.000
78L115VAL0-0.041-0.08726.2960.0100.0100.0000.0000.0000.000
79L115VAL0-0.0760.10724.598-0.002-0.0020.0000.0000.0000.000
80L116PRO0-0.050-0.09026.8030.0010.0010.0000.0000.0000.000
81L117MET00.164-0.00828.3050.0040.0040.0000.0000.0000.000
82L117MET0-0.1240.13230.636-0.004-0.0040.0000.0000.0000.000
83L118PRO0-0.019-0.10727.3580.0060.0060.0000.0000.0000.000
84L119ARG00.1320.00930.395-0.007-0.0070.0000.0000.0000.000
85L119ARG10.8421.09033.962-0.012-0.0120.0000.0000.0000.000
86L120ASP00.020-0.12432.872-0.006-0.0060.0000.0000.0000.000
87L120ASP-1-0.930-0.84230.8160.0410.0410.0000.0000.0000.000
88L121ALA00.078-0.13031.0120.0020.0020.0000.0000.0000.000
89L121ALA0-0.0770.10830.233-0.001-0.0010.0000.0000.0000.000
90L122GLU00.027-0.10232.341-0.007-0.0070.0000.0000.0000.000
91L122GLU-1-0.836-0.77534.524-0.005-0.0050.0000.0000.0000.000
92L123PRO0-0.032-0.11235.385-0.004-0.0040.0000.0000.0000.000
93L124ARG00.0910.04334.1700.0010.0010.0000.0000.0000.000
94L124ARG10.7751.00632.355-0.026-0.0260.0000.0000.0000.000
95L125HIS00.061-0.11734.398-0.001-0.0010.0000.0000.0000.000
96L125HIS0-0.0510.16936.057-0.004-0.0040.0000.0000.0000.000
97L126LEU00.195-0.10232.6420.0020.0020.0000.0000.0000.000
98L126LEU0-0.1460.10230.6220.0000.0000.0000.0000.0000.000
99L127LEU00.096-0.10832.1260.0020.0020.0000.0000.0000.000
100L127LEU0-0.0830.12032.0280.0000.0000.0000.0000.0000.000
101L128VAL00.056-0.13131.276-0.007-0.0070.0000.0000.0000.000
102L128VAL0-0.0690.11031.806-0.001-0.0010.0000.0000.0000.000
103L129ASN00.118-0.08830.9370.0060.0060.0000.0000.0000.000
104L129ASN0-0.0890.07630.4450.0080.0080.0000.0000.0000.000
105L130GLY0-0.024-0.11630.557-0.013-0.0130.0000.0000.0000.000
106L131ALA00.1720.05432.1190.0130.0130.0000.0000.0000.000
107L131ALA0-0.0700.08333.130-0.002-0.0020.0000.0000.0000.000
108L132THR0-0.012-0.11534.2360.0020.0020.0000.0000.0000.000
109L132THR00.0310.11838.2100.0000.0000.0000.0000.0000.000
110L133GLY0-0.008-0.09336.140-0.005-0.0050.0000.0000.0000.000
111L134THR00.0810.04832.108-0.004-0.0040.0000.0000.0000.000
112L134THR0-0.0500.08931.0790.0030.0030.0000.0000.0000.000
113L135GLY00.001-0.11131.554-0.008-0.0080.0000.0000.0000.000
114L136LYS00.102-0.03233.8160.0030.0030.0000.0000.0000.000
115L136LYS10.8101.05634.3350.1080.1080.0000.0000.0000.000
116L137SER00.036-0.06135.0990.0070.0070.0000.0000.0000.000
117L137SER0-0.0140.08138.534-0.002-0.0020.0000.0000.0000.000
118L138VAL00.068-0.11135.0290.0100.0100.0000.0000.0000.000
119L138VAL0-0.0260.12533.947-0.001-0.0010.0000.0000.0000.000
120L139LEU00.080-0.07733.2330.0060.0060.0000.0000.0000.000
121L139LEU0-0.0900.10030.472-0.001-0.0010.0000.0000.0000.000
122L140LEU00.098-0.11434.1960.0060.0060.0000.0000.0000.000
123L140LEU0-0.0420.13135.6740.0000.0000.0000.0000.0000.000
124L141ARG00.152-0.07037.3050.0080.0080.0000.0000.0000.000
125L141ARG10.8111.05838.3040.0810.0810.0000.0000.0000.000
126L142GLU00.087-0.12635.3030.0090.0090.0000.0000.0000.000
127L142GLU-1-0.855-0.71232.268-0.088-0.0880.0000.0000.0000.000
128L143LEU00.065-0.12835.8810.0070.0070.0000.0000.0000.000
129L143LEU0-0.1160.10634.1290.0000.0000.0000.0000.0000.000
130L144ALA00.094-0.08836.5200.0070.0070.0000.0000.0000.000
131L144ALA0-0.0130.10640.9690.0000.0000.0000.0000.0000.000
132L145TYR00.102-0.09039.7990.0060.0060.0000.0000.0000.000
133L145TYR0-0.1130.07238.677-0.001-0.0010.0000.0000.0000.000
134L146THR0-0.044-0.11937.1060.0050.0050.0000.0000.0000.000
135L146THR0-0.0410.08235.4130.0020.0020.0000.0000.0000.000
136L147GLY00.044-0.07238.6580.0060.0060.0000.0000.0000.000
137L148LEU00.1160.00140.2840.0060.0060.0000.0000.0000.000
138L148LEU0-0.0730.12243.6140.0000.0000.0000.0000.0000.000
139L149LEU00.036-0.10341.7420.0040.0040.0000.0000.0000.000
140L149LEU0-0.0630.11039.7140.0000.0000.0000.0000.0000.000
141L150ARG0-0.039-0.17141.1250.0040.0040.0000.0000.0000.000
142L150ARG10.5810.93936.8990.0090.0090.0000.0000.0000.000
143L151GLY0-0.037-0.13742.3630.0040.0040.0000.0000.0000.000
144L152ASP0-0.003-0.00343.2640.0030.0030.0000.0000.0000.000
145L152ASP-1-0.830-0.82541.159-0.011-0.0110.0000.0000.0000.000
146L153ARG00.134-0.07544.654-0.003-0.0030.0000.0000.0000.000
147L153ARG10.7290.99447.7880.0120.0120.0000.0000.0000.000
148L154MET00.008-0.13345.0350.0010.0010.0000.0000.0000.000
149L154MET0-0.1030.11243.574-0.001-0.0010.0000.0000.0000.000
150L155VAL00.152-0.08246.0220.0000.0000.0000.0000.0000.000
151L155VAL0-0.0660.11447.0480.0000.0000.0000.0000.0000.000
152L156ILE0-0.014-0.12045.390-0.001-0.0010.0000.0000.0000.000
153L156ILE0-0.0460.08043.900-0.001-0.0010.0000.0000.0000.000
154L157VAL00.078-0.06545.4670.0020.0020.0000.0000.0000.000
155L157VAL0-0.1170.09045.2370.0000.0000.0000.0000.0000.000
156L158ASP00.067-0.10445.427-0.004-0.0040.0000.0000.0000.000
157L158ASP-1-0.909-0.81346.584-0.052-0.0520.0000.0000.0000.000
158L159PRO00.092-0.07145.2190.0030.0030.0000.0000.0000.000
159L160ASN00.026-0.01747.611-0.002-0.0020.0000.0000.0000.000
160L160ASN0-0.0800.10047.6580.0020.0020.0000.0000.0000.000
161L161GLY00.052-0.09149.7690.0010.0010.0000.0000.0000.000
162L162ASP00.141-0.00846.0380.0030.0030.0000.0000.0000.000
163L162ASP-1-1.005-0.84645.196-0.069-0.0690.0000.0000.0000.000
164L163MET00.035-0.14045.384-0.001-0.0010.0000.0000.0000.000
165L163MET0-0.1070.09341.149-0.001-0.0010.0000.0000.0000.000
166L164LEU00.116-0.11746.0950.0020.0020.0000.0000.0000.000
167L164LEU0-0.0770.13150.7620.0000.0000.0000.0000.0000.000
168L165SER0-0.022-0.10549.7690.0030.0030.0000.0000.0000.000
169L165SER0-0.0460.08548.577-0.001-0.0010.0000.0000.0000.000
170L166LYS00.013-0.11846.0320.0010.0010.0000.0000.0000.000
171L166LYS10.7671.03444.7240.0630.0630.0000.0000.0000.000
172L167PHE0-0.061-0.14646.5180.0010.0010.0000.0000.0000.000
173L167PHE0-0.0890.07841.762-0.001-0.0010.0000.0000.0000.000
174L168GLY00.074-0.07447.6850.0030.0030.0000.0000.0000.000
175L169ARG00.0270.01651.194-0.001-0.0010.0000.0000.0000.000
176L169ARG10.7050.94550.0850.0230.0230.0000.0000.0000.000
177L170ASP00.164-0.07253.393-0.001-0.0010.0000.0000.0000.000
178L170ASP-1-1.002-0.85657.760-0.024-0.0240.0000.0000.0000.000
179L171LYS00.067-0.07156.1420.0000.0000.0000.0000.0000.000
180L171LYS10.8471.03252.9080.0140.0140.0000.0000.0000.000
181L172ASP00.030-0.11953.3030.0020.0020.0000.0000.0000.000
182L172ASP-1-0.848-0.77351.650-0.025-0.0250.0000.0000.0000.000
183L173ILE00.118-0.10254.2560.0000.0000.0000.0000.0000.000
184L173ILE0-0.0880.10054.9750.0000.0000.0000.0000.0000.000
185L174ILE00.050-0.11653.983-0.001-0.0010.0000.0000.0000.000
186L174ILE0-0.0130.12354.4070.0000.0000.0000.0000.0000.000
187L175LEU00.050-0.11254.6860.0020.0020.0000.0000.0000.000
188L175LEU0-0.0740.11754.3140.0000.0000.0000.0000.0000.000
189L176ASN00.196-0.09154.994-0.002-0.0020.0000.0000.0000.000
190L176ASN0-0.1140.08355.4520.0000.0000.0000.0000.0000.000
191L177PRO0-0.012-0.08857.2430.0010.0010.0000.0000.0000.000
192L178TYR00.0990.04959.3480.0010.0010.0000.0000.0000.000
193L178TYR0-0.1630.00859.161-0.001-0.0010.0000.0000.0000.000
194L179ASP00.156-0.05758.693-0.001-0.0010.0000.0000.0000.000
195L179ASP-1-0.844-0.76857.320-0.036-0.0360.0000.0000.0000.000
196L180GLN00.210-0.08760.0690.0010.0010.0000.0000.0000.000
197L180GLN0-0.1700.07062.8790.0000.0000.0000.0000.0000.000
198L181ARG0-0.017-0.11859.8060.0020.0020.0000.0000.0000.000
199L181ARG10.6140.91455.6500.0350.0350.0000.0000.0000.000
200L182THR0-0.029-0.09159.1700.0010.0010.0000.0000.0000.000
201L182THR0-0.0740.04659.006-0.001-0.0010.0000.0000.0000.000
202L183LYS00.009-0.09059.5920.0010.0010.0000.0000.0000.000
203L183LYS10.8891.06559.2170.0200.0200.0000.0000.0000.000
204L184GLY00.067-0.07261.397-0.001-0.0010.0000.0000.0000.000
205L185TRP00.064-0.00761.1960.0010.0010.0000.0000.0000.000
206L185TRP0-0.1320.03258.675-0.001-0.0010.0000.0000.0000.000
207L186SER00.090-0.05462.733-0.001-0.0010.0000.0000.0000.000
208L186SER00.0090.10065.1670.0000.0000.0000.0000.0000.000
209L187PHE00.073-0.07161.0560.0010.0010.0000.0000.0000.000
210L187PHE0-0.0410.08560.7270.0000.0000.0000.0000.0000.000
211L188PHE00.099-0.11661.9470.0010.0010.0000.0000.0000.000
212L188PHE0-0.0710.09766.5160.0000.0000.0000.0000.0000.000
213L189ASN00.077-0.08763.4300.0020.0020.0000.0000.0000.000
214L189ASN0-0.1010.07662.4630.0000.0000.0000.0000.0000.000
215L190GLU00.025-0.11359.9830.0010.0010.0000.0000.0000.000
216L190GLU-1-0.779-0.75158.720-0.015-0.0150.0000.0000.0000.000
217L191ILE00.033-0.12961.0880.0010.0010.0000.0000.0000.000
218L191ILE0-0.0570.13262.4230.0000.0000.0000.0000.0000.000
219L192ARG00.034-0.08063.0860.0000.0000.0000.0000.0000.000
220L192ARG10.7860.99059.8500.0050.0050.0000.0000.0000.000
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222L193ASN0-0.1870.01161.4320.0010.0010.0000.0000.0000.000
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487L334ASP-1-0.788-0.73250.472-0.022-0.0220.0000.0000.0000.000
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