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: K2593

Calculation Name: 4FFE-X-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FFE

Chain ID: X

ChEMBL ID:

UniProt ID: Q8QN43

Base Structure: X-ray

Registration Date: 2025-07-09

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 288
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -1567163.369418
FMO2-HF: Nuclear repulsion 1504019.130335
FMO2-HF: Total energy -63144.239082
FMO2-MP2: Total energy -63326.887513


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(X:0:GLY)


Summations of interaction energy for fragment #1(X:0:GLY)
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.
-7.028-3.6653.927-3.688-3.603-0.024
Interaction energy analysis for fragmet #1(X:0:GLY)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.020
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].
3X1HIS10.7120.9353.7012.9403.3530.024-0.211-0.227-0.001
4X2LYS00.144-0.1103.792-0.1271.514-0.021-0.838-0.7820.000
5X2LYS10.8021.0685.2512.1252.1250.0000.0000.0000.000
6X3LEU00.156-0.0706.9760.0360.0360.0000.0000.0000.000
7X3LEU0-0.1550.06410.4600.0450.0450.0000.0000.0000.000
8X4ALA00.070-0.11710.6420.1150.1150.0000.0000.0000.000
9X4ALA0-0.0470.13111.912-0.006-0.0060.0000.0000.0000.000
10X5PHE0-0.011-0.12513.1250.0060.0060.0000.0000.0000.000
11X5PHE0-0.0910.06614.7140.0170.0170.0000.0000.0000.000
12X6ASN00.158-0.05816.8900.0130.0130.0000.0000.0000.000
13X6ASN0-0.0960.07618.4050.0060.0060.0000.0000.0000.000
14X7PHE00.094-0.08419.4400.0100.0100.0000.0000.0000.000
15X7PHE0-0.1490.05419.5660.0060.0060.0000.0000.0000.000
16X8ASN00.140-0.06722.8040.0000.0000.0000.0000.0000.000
17X8ASN0-0.0350.13823.5880.0180.0180.0000.0000.0000.000
18X9LEU00.146-0.07425.8850.0040.0040.0000.0000.0000.000
19X9LEU0-0.1880.05229.2270.0030.0030.0000.0000.0000.000
20X10GLU00.124-0.10129.4420.0010.0010.0000.0000.0000.000
21X10GLU-1-1.025-0.84030.236-0.200-0.2000.0000.0000.0000.000
22X11ILE00.051-0.11632.2560.0050.0050.0000.0000.0000.000
23X11ILE0-0.1150.07833.7260.0020.0020.0000.0000.0000.000
24X12ASN00.088-0.07835.6290.0010.0010.0000.0000.0000.000
25X12ASN0-0.0930.08635.5750.0020.0020.0000.0000.0000.000
26X13GLY00.060-0.08338.6260.0050.0050.0000.0000.0000.000
27X14SER00.013-0.00240.909-0.002-0.0020.0000.0000.0000.000
28X14SER0-0.0230.07442.7400.0030.0030.0000.0000.0000.000
29X15ASP00.128-0.11239.4550.0010.0010.0000.0000.0000.000
30X15ASP-1-1.011-0.82839.049-0.108-0.1080.0000.0000.0000.000
31X16THR0-0.030-0.11135.192-0.002-0.0020.0000.0000.0000.000
32X16THR0-0.0740.04534.1100.0020.0020.0000.0000.0000.000
33X17HIS00.081-0.08833.1210.0060.0060.0000.0000.0000.000
34X17HIS0-0.0880.11430.5620.0090.0090.0000.0000.0000.000
35X18SER00.092-0.04929.373-0.005-0.0050.0000.0000.0000.000
36X18SER0-0.0540.03928.6530.0030.0030.0000.0000.0000.000
37X19THR00.001-0.10126.4580.0100.0100.0000.0000.0000.000
38X19THR0-0.0040.10125.744-0.010-0.0100.0000.0000.0000.000
39X20VAL00.088-0.09922.649-0.001-0.0010.0000.0000.0000.000
40X20VAL0-0.1090.08720.7170.0030.0030.0000.0000.0000.000
41X21ASP00.061-0.10320.2430.0250.0250.0000.0000.0000.000
42X21ASP-1-0.930-0.82119.675-0.400-0.4000.0000.0000.0000.000
43X22VAL00.151-0.10216.730-0.028-0.0280.0000.0000.0000.000
44X22VAL0-0.1400.09115.2060.0100.0100.0000.0000.0000.000
45X23TYR00.044-0.11613.8900.0660.0660.0000.0000.0000.000
46X23TYR0-0.0480.12013.2820.0160.0160.0000.0000.0000.000
47X24LEU00.195-0.06910.594-0.083-0.0830.0000.0000.0000.000
48X24LEU0-0.1720.0649.1470.0900.0900.0000.0000.0000.000
49X25ASP00.039-0.1007.5940.2060.2060.0000.0000.0000.000
50X25ASP-1-0.879-0.7836.295-4.257-4.2570.0000.0000.0000.000
51X26ASP00.071-0.1168.4190.1380.1380.0000.0000.0000.000
52X26ASP-1-0.997-0.8389.612-1.868-1.8680.0000.0000.0000.000
53X27SER00.061-0.11611.5680.2020.2020.0000.0000.0000.000
54X27SER0-0.0630.08212.0480.0780.0780.0000.0000.0000.000
55X28GLN00.134-0.09513.589-0.063-0.0630.0000.0000.0000.000
56X28GLN0-0.1040.11117.9360.0180.0180.0000.0000.0000.000
57X29ILE0-0.039-0.12616.2870.0480.0480.0000.0000.0000.000
58X29ILE0-0.0740.08314.2840.0150.0150.0000.0000.0000.000
59X30ILE00.068-0.09817.3190.0620.0620.0000.0000.0000.000
60X30ILE0-0.0600.07818.5340.0040.0040.0000.0000.0000.000
61X31THR00.016-0.04920.096-0.040-0.0400.0000.0000.0000.000
62X31THR0-0.0480.06622.8140.0150.0150.0000.0000.0000.000
63X32PHE00.122-0.09722.9360.0220.0220.0000.0000.0000.000
64X32PHE0-0.1280.08724.501-0.001-0.0010.0000.0000.0000.000
65X33ASP00.074-0.07625.613-0.015-0.0150.0000.0000.0000.000
66X33ASP-1-0.890-0.82428.954-0.189-0.1890.0000.0000.0000.000
67X34GLY00.094-0.05628.8080.0120.0120.0000.0000.0000.000
68X35LYS00.047-0.01330.6870.0100.0100.0000.0000.0000.000
69X35LYS10.8291.05633.4290.1310.1310.0000.0000.0000.000
70X36ASP00.034-0.14130.3850.0080.0080.0000.0000.0000.000
71X36ASP-1-1.031-0.87230.484-0.152-0.1520.0000.0000.0000.000
72X37ILE00.065-0.09726.076-0.011-0.0110.0000.0000.0000.000
73X37ILE0-0.0940.09722.8890.0000.0000.0000.0000.0000.000
74X38ARG0-0.009-0.14125.0730.0200.0200.0000.0000.0000.000
75X38ARG10.8681.07526.1070.2080.2080.0000.0000.0000.000
76X39PRO00.010-0.08321.834-0.026-0.0260.0000.0000.0000.000
77X40THR0-0.018-0.04020.7160.0400.0400.0000.0000.0000.000
78X40THR0-0.0260.10519.295-0.003-0.0030.0000.0000.0000.000
79X41ILE00.050-0.08818.027-0.007-0.0070.0000.0000.0000.000
80X41ILE0-0.0340.11915.2970.0000.0000.0000.0000.0000.000
81X42PRO00.044-0.10919.2440.0170.0170.0000.0000.0000.000
82X43PHE00.0650.02817.8490.0340.0340.0000.0000.0000.000
83X43PHE0-0.0370.09114.3200.0100.0100.0000.0000.0000.000
84X44MET00.095-0.13319.2380.0300.0300.0000.0000.0000.000
85X44MET0-0.1070.11817.611-0.004-0.0040.0000.0000.0000.000
86X45ILE00.095-0.12320.2510.0110.0110.0000.0000.0000.000
87X45ILE0-0.1160.11522.8820.0030.0030.0000.0000.0000.000
88X46GLY0-0.045-0.11523.8500.0130.0130.0000.0000.0000.000
89X47ASP00.0260.01022.3460.0260.0260.0000.0000.0000.000
90X47ASP-1-0.837-0.82421.464-0.229-0.2290.0000.0000.0000.000
91X48GLU00.039-0.15723.710-0.013-0.0130.0000.0000.0000.000
92X48GLU-1-0.990-0.81426.599-0.095-0.0950.0000.0000.0000.000
93X49ILE00.053-0.10422.3630.0130.0130.0000.0000.0000.000
94X49ILE0-0.0920.08121.0670.0020.0020.0000.0000.0000.000
95X50PHE00.071-0.10019.6780.0170.0170.0000.0000.0000.000
96X50PHE0-0.1190.07016.293-0.012-0.0120.0000.0000.0000.000
97X51LEU00.063-0.10721.003-0.012-0.0120.0000.0000.0000.000
98X51LEU0-0.0750.11222.1790.0000.0000.0000.0000.0000.000
99X52PRO00.035-0.09223.576-0.002-0.0020.0000.0000.0000.000
100X53PHE00.1390.02023.0600.0120.0120.0000.0000.0000.000
101X53PHE0-0.0910.09320.551-0.003-0.0030.0000.0000.0000.000
102X54TYR00.039-0.11921.9310.0140.0140.0000.0000.0000.000
103X54TYR0-0.0030.11516.096-0.002-0.0020.0000.0000.0000.000
104X55LYS00.125-0.05622.905-0.006-0.0060.0000.0000.0000.000
105X55LYS10.8701.07126.7730.1550.1550.0000.0000.0000.000
106X56ASN00.089-0.06926.4340.0020.0020.0000.0000.0000.000
107X56ASN0-0.1010.08027.0890.0090.0090.0000.0000.0000.000
108X57VAL00.105-0.10023.8080.0160.0160.0000.0000.0000.000
109X57VAL0-0.0840.10222.177-0.002-0.0020.0000.0000.0000.000
110X58PHE00.053-0.11825.0750.0060.0060.0000.0000.0000.000
111X58PHE0-0.0330.11520.198-0.005-0.0050.0000.0000.0000.000
112X59SER00.015-0.08625.746-0.001-0.0010.0000.0000.0000.000
113X59SER0-0.0540.06529.2680.0040.0040.0000.0000.0000.000
114X60GLU00.056-0.11928.7450.0080.0080.0000.0000.0000.000
115X60GLU-1-0.942-0.83028.025-0.115-0.1150.0000.0000.0000.000
116X61PHE00.037-0.11126.3010.0150.0150.0000.0000.0000.000
117X61PHE0-0.0990.09324.626-0.004-0.0040.0000.0000.0000.000
118X62PHE00.077-0.09627.7250.0060.0060.0000.0000.0000.000
119X62PHE0-0.0890.11525.7550.0030.0030.0000.0000.0000.000
120X63SER00.048-0.08430.0590.0060.0060.0000.0000.0000.000
121X63SER0-0.0480.08132.3220.0050.0050.0000.0000.0000.000
122X64LEU0-0.023-0.13731.9850.0100.0100.0000.0000.0000.000
123X64LEU0-0.0730.11431.6170.0030.0030.0000.0000.0000.000
124X65PHE00.043-0.13031.9620.0080.0080.0000.0000.0000.000
125X65PHE0-0.0600.12530.908-0.002-0.0020.0000.0000.0000.000
126X66ARG00.028-0.13032.7940.0020.0020.0000.0000.0000.000
127X66ARG10.8531.07735.6470.0990.0990.0000.0000.0000.000
128X67ARG00.109-0.08336.1320.0000.0000.0000.0000.0000.000
129X67ARG10.8221.05135.5540.1160.1160.0000.0000.0000.000
130X68VAL0-0.005-0.12837.0990.0050.0050.0000.0000.0000.000
131X68VAL0-0.0400.11038.6050.0010.0010.0000.0000.0000.000
132X69PRO0-0.036-0.12239.505-0.005-0.0050.0000.0000.0000.000
133X70THR00.0770.00639.6240.0040.0040.0000.0000.0000.000
134X70THR0-0.0490.04938.681-0.002-0.0020.0000.0000.0000.000
135X71SER00.018-0.04640.5660.0040.0040.0000.0000.0000.000
136X71SER0-0.0380.04641.516-0.002-0.0020.0000.0000.0000.000
137X72THR0-0.030-0.11739.9140.0060.0060.0000.0000.0000.000
138X72THR00.0030.10938.745-0.003-0.0030.0000.0000.0000.000
139X73PRO0-0.024-0.06840.566-0.001-0.0010.0000.0000.0000.000
140X74TYR00.102-0.00237.2410.0010.0010.0000.0000.0000.000
141X74TYR0-0.0900.10432.1110.0000.0000.0000.0000.0000.000
142X75GLU00.047-0.11234.5070.0020.0020.0000.0000.0000.000
143X75GLU-1-0.938-0.82534.188-0.127-0.1270.0000.0000.0000.000
144X76ASP00.118-0.10930.5070.0050.0050.0000.0000.0000.000
145X76ASP-1-0.936-0.80828.570-0.233-0.2330.0000.0000.0000.000
146X77LEU00.053-0.10028.643-0.002-0.0020.0000.0000.0000.000
147X77LEU0-0.1050.07228.7130.0050.0050.0000.0000.0000.000
148X78THR00.110-0.07424.2990.0010.0010.0000.0000.0000.000
149X78THR0-0.0420.08322.1790.0000.0000.0000.0000.0000.000
150X79TYR00.055-0.08622.3980.0140.0140.0000.0000.0000.000
151X79TYR0-0.1530.03120.3320.0030.0030.0000.0000.0000.000
152X80PHE00.149-0.09818.1970.0020.0020.0000.0000.0000.000
153X80PHE0-0.0770.13113.189-0.003-0.0030.0000.0000.0000.000
154X81TYR00.115-0.08016.3150.0310.0310.0000.0000.0000.000
155X81TYR0-0.1150.07215.4480.0120.0120.0000.0000.0000.000
156X82GLU00.100-0.12011.989-0.003-0.0030.0000.0000.0000.000
157X82GLU-1-0.909-0.7879.764-1.346-1.3460.0000.0000.0000.000
158X83CYS00.073-0.08710.5570.1090.1090.0000.0000.0000.000
159X83CYS0-0.2830.21910.801-0.024-0.0240.0000.0000.0000.000
160X84ASP00.148-0.1036.513-0.342-0.3420.0000.0000.0000.000
161X84ASP-1-0.878-0.7744.806-2.136-2.043-0.001-0.011-0.0810.000
162X85TYR00.126-0.0795.0120.5230.5230.0000.0000.0000.000
163X85TYR0-0.1860.0525.1700.0820.0820.0000.0000.0000.000
164X86THR00.018-0.1162.490-0.6130.1731.158-0.940-1.003-0.011
165X86THR0-0.0330.0592.479-1.595-0.8472.733-1.956-1.526-0.012
166X87ASP00.002-0.1183.401-0.925-1.2430.0340.2680.0160.000
167X87ASP-1-0.967-0.8376.3112.0512.0510.0000.0000.0000.000
168X88ASN00.002-0.1015.993-0.668-0.6680.0000.0000.0000.000
169X88ASN0-0.0970.0588.736-0.182-0.1820.0000.0000.0000.000
170X89LYS00.182-0.0866.775-0.345-0.3450.0000.0000.0000.000
171X89LYS10.8691.0907.911-0.391-0.3910.0000.0000.0000.000
172X90SER0-0.014-0.1037.1770.0280.0280.0000.0000.0000.000
173X90SER00.0000.09010.230-0.026-0.0260.0000.0000.0000.000
174X91THR0-0.072-0.0798.7580.0850.0850.0000.0000.0000.000
175X91THR0-0.0250.0457.791-0.052-0.0520.0000.0000.0000.000
176X92PHE00.069-0.08110.082-0.134-0.1340.0000.0000.0000.000
177X92PHE0-0.1050.06613.0700.0190.0190.0000.0000.0000.000
178X93ASP00.084-0.11712.3500.0900.0900.0000.0000.0000.000
179X93ASP-1-0.913-0.80812.502-0.525-0.5250.0000.0000.0000.000
180X94GLN00.020-0.09614.010-0.054-0.0540.0000.0000.0000.000
181X94GLN0-0.0770.10017.4070.0000.0000.0000.0000.0000.000
182X95PHE00.026-0.10017.2810.0300.0300.0000.0000.0000.000
183X95PHE0-0.0020.13316.2220.0050.0050.0000.0000.0000.000
184X96TYR00.081-0.09920.176-0.017-0.0170.0000.0000.0000.000
185X96TYR0-0.0960.06722.9290.0040.0040.0000.0000.0000.000
186X97LEU00.101-0.11923.6000.0080.0080.0000.0000.0000.000
187X97LEU0-0.0570.14221.999-0.003-0.0030.0000.0000.0000.000
188X98TYR00.143-0.06425.5420.0020.0020.0000.0000.0000.000
189X98TYR0-0.1490.04629.9310.0050.0050.0000.0000.0000.000
190X99ASN00.033-0.08629.2880.0010.0010.0000.0000.0000.000
191X99ASN0-0.0910.07731.907-0.001-0.0010.0000.0000.0000.000
192X100GLY00.073-0.08026.4370.0040.0040.0000.0000.0000.000
193X101GLU00.051-0.05126.033-0.023-0.0230.0000.0000.0000.000
194X101GLU-1-1.043-0.83428.985-0.164-0.1640.0000.0000.0000.000
195X102GLU00.163-0.13824.0640.0090.0090.0000.0000.0000.000
196X102GLU-1-1.014-0.81421.600-0.293-0.2930.0000.0000.0000.000
197X103TYR0-0.052-0.11525.3000.0160.0160.0000.0000.0000.000
198X103TYR0-0.1360.04827.5040.0040.0040.0000.0000.0000.000
199X104THR00.038-0.10325.817-0.012-0.0120.0000.0000.0000.000
200X104THR0-0.0070.09024.1650.0060.0060.0000.0000.0000.000
201X105VAL00.079-0.10426.8260.0050.0050.0000.0000.0000.000
202X105VAL0-0.0810.11329.8550.0010.0010.0000.0000.0000.000
203X106LYS00.092-0.08130.434-0.005-0.0050.0000.0000.0000.000
204X106LYS10.8941.07328.8600.1110.1110.0000.0000.0000.000
205X107THR0-0.016-0.06032.5150.0060.0060.0000.0000.0000.000
206X107THR0-0.0350.05134.8630.0020.0020.0000.0000.0000.000
207X108GLN00.062-0.09536.184-0.002-0.0020.0000.0000.0000.000
208X108GLN0-0.0530.10339.516-0.001-0.0010.0000.0000.0000.000
209X109GLU00.080-0.13938.5410.0060.0060.0000.0000.0000.000
210X109GLU-1-0.991-0.82638.642-0.091-0.0910.0000.0000.0000.000
211X110ALA00.080-0.11438.222-0.006-0.0060.0000.0000.0000.000
212X110ALA0-0.0800.11940.5270.0010.0010.0000.0000.0000.000
213X111THR00.006-0.10537.4280.0030.0030.0000.0000.0000.000
214X111THR00.0190.09436.388-0.004-0.0040.0000.0000.0000.000
215X112ASN00.094-0.09835.0280.0010.0010.0000.0000.0000.000
216X112ASN0-0.0660.10934.2620.0030.0030.0000.0000.0000.000
217X113LYS00.196-0.06031.894-0.007-0.0070.0000.0000.0000.000
218X113LYS10.8491.08731.1930.1440.1440.0000.0000.0000.000
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