FMODB

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

Last updated: 2025-04-23

All entries: 37539

Number of unique PDB entries: 7791

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FMODB ID: 52N4Z

Calculation Name: 4EN2-M-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EN2

Chain ID: M

ChEMBL ID:

UniProt ID: P35585

Base Structure: X-ray

Registration Date: 2023-06-22

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 OptAll
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 256
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -3285569.766944
FMO2-HF: Nuclear repulsion 3183146.86487
FMO2-HF: Total energy -102422.902074
FMO2-MP2: Total energy -102725.631426


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(M:158:SER)


Summations of interaction energy for fragment #1(M:158:SER)
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.
-10.757-8.5018.586-5.147-5.696-0.043
Interaction energy analysis for fragmet #1(M:158:SER)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.006
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].
3M160ARG10.7270.8393.8641.5942.862-0.002-0.498-0.7690.002
4M161SER00.0180.0075.1940.8710.947-0.001-0.002-0.0730.000
5M162GLU-1-0.832-0.9217.411-1.068-1.0680.0000.0000.0000.000
6M163GLY0-0.019-0.0169.9750.0560.0560.0000.0000.0000.000
7M164ILE0-0.0090.0164.9350.1250.1250.0000.0000.0000.000
8M165LYS10.9180.9488.5840.7330.7330.0000.0000.0000.000
9M166TYR00.005-0.0165.9280.4260.4260.0000.0000.0000.000
10M167ARG10.9040.94512.2810.5120.5120.0000.0000.0000.000
11M168LYS10.8370.88814.7970.6890.6890.0000.0000.0000.000
12M169ASN00.0120.03713.133-0.194-0.1940.0000.0000.0000.000
13M170GLU-1-0.772-0.86912.675-0.555-0.5550.0000.0000.0000.000
14M171VAL00.008-0.00210.989-0.232-0.2320.0000.0000.0000.000
15M172PHE0-0.0050.00711.9210.1880.1880.0000.0000.0000.000
16M173LEU0-0.029-0.01312.200-0.067-0.0670.0000.0000.0000.000
17M174ASP-1-0.784-0.88113.844-0.370-0.3700.0000.0000.0000.000
18M175VAL0-0.0060.00415.7610.0430.0430.0000.0000.0000.000
19M176ILE0-0.001-0.00816.4900.0010.0010.0000.0000.0000.000
20M177GLU-1-0.716-0.81819.668-0.026-0.0260.0000.0000.0000.000
21M178ALA00.0330.02722.886-0.005-0.0050.0000.0000.0000.000
22M179VAL0-0.031-0.03124.425-0.004-0.0040.0000.0000.0000.000
23M180ASN0-0.0010.00826.3990.0000.0000.0000.0000.0000.000
24M181LEU0-0.040-0.01929.697-0.006-0.0060.0000.0000.0000.000
25M182LEU00.0010.00633.4900.0040.0040.0000.0000.0000.000
26M183VAL00.0190.01536.556-0.003-0.0030.0000.0000.0000.000
27M184SER00.004-0.01040.0780.0050.0050.0000.0000.0000.000
28M185ALA00.0560.02443.300-0.003-0.0030.0000.0000.0000.000
29M186ASN00.0040.00446.011-0.001-0.0010.0000.0000.0000.000
30M187GLY00.0130.00944.592-0.002-0.0020.0000.0000.0000.000
31M188ASN0-0.046-0.02643.874-0.002-0.0020.0000.0000.0000.000
32M189VAL0-0.002-0.00837.7780.0030.0030.0000.0000.0000.000
33M190LEU0-0.018-0.01439.4670.0000.0000.0000.0000.0000.000
34M191ARG10.8410.91130.166-0.059-0.0590.0000.0000.0000.000
35M192SER0-0.040-0.03633.511-0.002-0.0020.0000.0000.0000.000
36M193GLU-1-0.753-0.84928.1150.0740.0740.0000.0000.0000.000
37M194ILE0-0.026-0.00625.3940.0020.0020.0000.0000.0000.000
38M195VAL0-0.007-0.00421.9510.0060.0060.0000.0000.0000.000
39M196GLY00.0080.00521.249-0.005-0.0050.0000.0000.0000.000
40M197SER0-0.067-0.04915.8260.0080.0080.0000.0000.0000.000
41M198ILE0-0.020-0.00914.272-0.041-0.0410.0000.0000.0000.000
42M199LYS10.9200.96111.657-0.010-0.0100.0000.0000.0000.000
43M200MET0-0.052-0.0249.376-0.015-0.0150.0000.0000.0000.000
44M201ARG10.9070.9617.8650.6650.6650.0000.0000.0000.000
45M202VAL0-0.028-0.0076.5080.4130.4130.0000.0000.0000.000
46M203PHE00.0260.0196.846-0.820-0.8200.0000.0000.0000.000
47M204LEU0-0.0080.0028.2130.5060.5060.0000.0000.0000.000
48M205SER00.011-0.0078.870-0.260-0.2600.0000.0000.0000.000
49M206GLY00.0350.04711.0370.0600.0600.0000.0000.0000.000
50M207MET00.0120.0139.909-0.411-0.4110.0000.0000.0000.000
51M208PRO0-0.016-0.00310.4000.1680.1680.0000.0000.0000.000
52M209GLU-1-0.729-0.86312.784-0.388-0.3880.0000.0000.0000.000
53M210LEU0-0.028-0.00811.532-0.019-0.0190.0000.0000.0000.000
54M211ARG10.8430.90914.8480.3370.3370.0000.0000.0000.000
55M212LEU00.0260.01915.975-0.018-0.0180.0000.0000.0000.000
56M213GLY00.0090.01018.1290.0330.0330.0000.0000.0000.000
57M214LEU00.0370.01519.767-0.013-0.0130.0000.0000.0000.000
58M215ASN0-0.023-0.01723.336-0.001-0.0010.0000.0000.0000.000
59M216ASP-1-0.738-0.85724.515-0.043-0.0430.0000.0000.0000.000
60M217LYS10.8510.90326.5670.0210.0210.0000.0000.0000.000
61M218VAL00.0330.02828.150-0.001-0.0010.0000.0000.0000.000
62M219LEU00.0170.00924.819-0.003-0.0030.0000.0000.0000.000
63M220PHE0-0.061-0.01828.015-0.008-0.0080.0000.0000.0000.000
64M221ASP-1-0.846-0.93831.308-0.045-0.0450.0000.0000.0000.000
65M222ASN0-0.015-0.00230.5300.0030.0030.0000.0000.0000.000
66M223THR0-0.033-0.02830.191-0.008-0.0080.0000.0000.0000.000
67M224GLY00.0180.01633.362-0.004-0.0040.0000.0000.0000.000
68M225ARG10.8540.91828.6500.1150.1150.0000.0000.0000.000
69M226GLY00.0880.04934.651-0.002-0.0020.0000.0000.0000.000
70M227LYS10.9310.96635.5920.0500.0500.0000.0000.0000.000
71M228SER0-0.082-0.03233.6440.0000.0000.0000.0000.0000.000
72M229LYS10.9270.95233.6110.0580.0580.0000.0000.0000.000
73M230SER0-0.008-0.00230.016-0.007-0.0070.0000.0000.0000.000
74M231VAL0-0.0070.00126.5370.0070.0070.0000.0000.0000.000
75M232GLU-1-0.787-0.88128.203-0.022-0.0220.0000.0000.0000.000
76M233LEU0-0.054-0.02622.6340.0080.0080.0000.0000.0000.000
77M234GLU-1-0.747-0.85626.3180.0300.0300.0000.0000.0000.000
78M235ASP-1-0.832-0.92024.4810.1190.1190.0000.0000.0000.000
79M236VAL0-0.0210.00820.0690.0180.0180.0000.0000.0000.000
80M237LYS10.8250.91717.800-0.141-0.1410.0000.0000.0000.000
81M238PHE00.022-0.01615.012-0.042-0.0420.0000.0000.0000.000
82M239HIS00.0520.0396.744-0.440-0.4400.0000.0000.0000.000
83M240GLN00.0350.0109.9120.0250.0250.0000.0000.0000.000
84M241CYS0-0.062-0.0199.073-0.154-0.1540.0000.0000.0000.000
85M242VAL0-0.069-0.03411.212-0.146-0.1460.0000.0000.0000.000
86M243ARG10.8260.90914.4320.3500.3500.0000.0000.0000.000
87M244LEU00.0390.01917.307-0.022-0.0220.0000.0000.0000.000
88M245SER00.0830.04519.832-0.017-0.0170.0000.0000.0000.000
89M246ARG10.8390.90919.1360.1960.1960.0000.0000.0000.000
90M247PHE0-0.008-0.00720.599-0.003-0.0030.0000.0000.0000.000
91M248GLU-1-0.911-0.97222.6440.0300.0300.0000.0000.0000.000
92M249ASN0-0.086-0.04125.5030.0080.0080.0000.0000.0000.000
93M250ASP-1-0.822-0.88025.400-0.107-0.1070.0000.0000.0000.000
94M251ARG10.8280.90824.3570.0240.0240.0000.0000.0000.000
95M252THR0-0.077-0.06520.660-0.024-0.0240.0000.0000.0000.000
96M253ILE0-0.0020.00916.3280.0070.0070.0000.0000.0000.000
97M254SER0-0.029-0.02316.700-0.038-0.0380.0000.0000.0000.000
98M255PHE00.0600.00410.5970.0720.0720.0000.0000.0000.000
99M256ILE00.0340.01810.066-0.007-0.0070.0000.0000.0000.000
100M257PRO0-0.0400.0037.4770.1720.1720.0000.0000.0000.000
101M258PRO00.0680.0232.993-1.357-0.6430.110-0.299-0.5250.002
102M259ASP-1-0.799-0.8582.620-3.511-2.0950.309-0.545-1.180-0.001
103M260GLY00.0520.0291.954-11.517-12.7998.171-3.794-3.095-0.046
104M261GLU-1-0.947-0.9834.3780.8060.870-0.001-0.009-0.0540.000
105M262PHE0-0.003-0.0065.0541.0821.0820.0000.0000.0000.000
106M263GLU-1-0.765-0.8487.084-0.151-0.1510.0000.0000.0000.000
107M264LEU0-0.034-0.01610.6110.1350.1350.0000.0000.0000.000
108M265MET00.0110.00511.8240.0240.0240.0000.0000.0000.000
109M266SER00.020-0.01415.337-0.018-0.0180.0000.0000.0000.000
110M267TYR0-0.075-0.04718.044-0.009-0.0090.0000.0000.0000.000
111M268ARG10.8280.88521.843-0.092-0.0920.0000.0000.0000.000
112M269LEU0-0.0130.00125.406-0.014-0.0140.0000.0000.0000.000
113M270ASN0-0.043-0.03428.6170.0040.0040.0000.0000.0000.000
114M271THR00.0230.01131.554-0.002-0.0020.0000.0000.0000.000
115M272HIS00.001-0.00633.5370.0030.0030.0000.0000.0000.000
116M273VAL0-0.0150.00133.625-0.003-0.0030.0000.0000.0000.000
117M274LYS10.9020.94036.2650.0220.0220.0000.0000.0000.000
118M275PRO00.0270.02435.425-0.003-0.0030.0000.0000.0000.000
119M276LEU00.0270.01530.379-0.003-0.0030.0000.0000.0000.000
120M277ILE0-0.002-0.00233.232-0.005-0.0050.0000.0000.0000.000
121M278TRP0-0.036-0.00536.2740.0050.0050.0000.0000.0000.000
122M279ILE00.017-0.00238.056-0.003-0.0030.0000.0000.0000.000
123M280GLU-1-0.788-0.86641.5510.0000.0000.0000.0000.0000.000
124M281SER00.021-0.01644.4990.0000.0000.0000.0000.0000.000
125M282VAL0-0.0140.01346.5400.0020.0020.0000.0000.0000.000
126M283ILE00.005-0.00248.0900.0000.0000.0000.0000.0000.000
127M284GLU-1-0.802-0.89751.8210.0080.0080.0000.0000.0000.000
128M285LYS10.9590.96754.975-0.016-0.0160.0000.0000.0000.000
129M286HIS00.0240.02155.5440.0000.0000.0000.0000.0000.000
130M287SER00.039-0.00557.619-0.002-0.0020.0000.0000.0000.000
131M288HIS00.0150.02659.9830.0010.0010.0000.0000.0000.000
132M289SER0-0.011-0.01658.4790.0000.0000.0000.0000.0000.000
133M290ARG10.8500.93153.052-0.015-0.0150.0000.0000.0000.000
134M291ILE0-0.051-0.01451.543-0.001-0.0010.0000.0000.0000.000
135M292GLU-1-0.772-0.91551.4490.0080.0080.0000.0000.0000.000
136M293TYR00.0270.01445.4930.0010.0010.0000.0000.0000.000
137M294MET0-0.053-0.01548.824-0.002-0.0020.0000.0000.0000.000
138M295VAL00.002-0.00343.6610.0000.0000.0000.0000.0000.000
139M296LYS10.8540.91445.1210.0030.0030.0000.0000.0000.000
140M297ALA00.0130.00839.6370.0030.0030.0000.0000.0000.000
141M298LYS10.7910.88440.7410.0030.0030.0000.0000.0000.000
142M299SER0-0.010-0.01336.8450.0030.0030.0000.0000.0000.000
143M300GLN0-0.016-0.01637.506-0.004-0.0040.0000.0000.0000.000
144M301PHE0-0.0090.01933.726-0.002-0.0020.0000.0000.0000.000
145M302LYS10.9500.95534.8690.0560.0560.0000.0000.0000.000
146M303ARG11.0050.99135.9100.0390.0390.0000.0000.0000.000
147M304ARG10.9350.98933.5960.0860.0860.0000.0000.0000.000
148M305SER00.0180.01831.539-0.007-0.0070.0000.0000.0000.000
149M306THR00.003-0.01631.3830.0080.0080.0000.0000.0000.000
150M307ALA00.0200.03930.273-0.006-0.0060.0000.0000.0000.000
151M308ASN00.005-0.01428.4010.0030.0030.0000.0000.0000.000
152M309ASN0-0.023-0.03127.1660.0070.0070.0000.0000.0000.000
153M310VAL00.0130.02529.9590.0060.0060.0000.0000.0000.000
154M311GLU-1-0.789-0.87531.2870.0280.0280.0000.0000.0000.000
155M312ILE0-0.011-0.00133.5470.0040.0040.0000.0000.0000.000
156M313HIS10.7540.84632.698-0.040-0.0400.0000.0000.0000.000
157M314ILE00.029-0.00536.8890.0000.0000.0000.0000.0000.000
158M315PRO00.0320.02539.3920.0000.0000.0000.0000.0000.000
159M316VAL0-0.033-0.00641.849-0.004-0.0040.0000.0000.0000.000
160M317PRO0-0.054-0.03745.2460.0030.0030.0000.0000.0000.000
161M318ASN00.0440.02844.389-0.003-0.0030.0000.0000.0000.000
162M319ASP-1-0.863-0.93246.8790.0350.0350.0000.0000.0000.000
163M320ALA0-0.043-0.01348.485-0.002-0.0020.0000.0000.0000.000
164M321ASP-1-0.777-0.87949.0820.0290.0290.0000.0000.0000.000
165M322SER0-0.074-0.05150.690-0.003-0.0030.0000.0000.0000.000
166M323PRO0-0.0030.01246.519-0.002-0.0020.0000.0000.0000.000
167M324LYS10.8720.92749.297-0.009-0.0090.0000.0000.0000.000
168M325PHE00.0230.00843.836-0.001-0.0010.0000.0000.0000.000
169M326LYS10.8310.91047.914-0.007-0.0070.0000.0000.0000.000
170M327THR00.009-0.00143.3470.0010.0010.0000.0000.0000.000
171M328THR0-0.016-0.01445.942-0.002-0.0020.0000.0000.0000.000
172M329VAL00.0180.00740.246-0.003-0.0030.0000.0000.0000.000
173M330GLY0-0.0210.00939.2790.0030.0030.0000.0000.0000.000
174M331SER0-0.044-0.01837.9070.0010.0010.0000.0000.0000.000
175M332VAL00.011-0.01539.5460.0000.0000.0000.0000.0000.000
176M333LYS10.8500.93233.856-0.023-0.0230.0000.0000.0000.000
177M334TRP00.029-0.00140.7760.0000.0000.0000.0000.0000.000
178M335VAL0-0.020-0.00236.4730.0000.0000.0000.0000.0000.000
179M336PRO00.0410.02839.8290.0020.0020.0000.0000.0000.000
180M337GLU-1-0.856-0.93337.5510.0530.0530.0000.0000.0000.000
181M338ASN0-0.061-0.04634.2350.0080.0080.0000.0000.0000.000
182M339SER0-0.034-0.00838.442-0.001-0.0010.0000.0000.0000.000
183M340GLU-1-0.826-0.88136.0160.0450.0450.0000.0000.0000.000
184M341ILE00.0010.00240.899-0.002-0.0020.0000.0000.0000.000
185M342VAL0-0.033-0.01534.8880.0010.0010.0000.0000.0000.000
186M343TRP0-0.015-0.02038.256-0.002-0.0020.0000.0000.0000.000
187M344SER00.005-0.00134.3710.0000.0000.0000.0000.0000.000
188M345VAL0-0.035-0.02734.823-0.003-0.0030.0000.0000.0000.000
189M346LYS11.0050.99332.3530.0320.0320.0000.0000.0000.000
190M347SER0-0.004-0.00632.168-0.006-0.0060.0000.0000.0000.000
191M348PHE0-0.022-0.00734.0790.0040.0040.0000.0000.0000.000
192M349PRO00.0390.01334.951-0.001-0.0010.0000.0000.0000.000
193M350GLY00.0720.05236.1160.0060.0060.0000.0000.0000.000
194M351GLY0-0.047-0.03237.249-0.001-0.0010.0000.0000.0000.000
195M352LYS10.8850.95340.2070.0350.0350.0000.0000.0000.000
196M353GLU-1-0.777-0.88841.829-0.008-0.0080.0000.0000.0000.000
197M354TYR0-0.0040.00639.243-0.004-0.0040.0000.0000.0000.000
198M355LEU00.0220.00744.3210.0020.0020.0000.0000.0000.000
199M356MET0-0.0160.01942.879-0.001-0.0010.0000.0000.0000.000
200M357ARG10.8510.92446.448-0.003-0.0030.0000.0000.0000.000
201M358ALA00.0130.00246.451-0.001-0.0010.0000.0000.0000.000
202M359HIS00.0370.03748.6130.0020.0020.0000.0000.0000.000
203M360PHE00.0330.00445.9970.0000.0000.0000.0000.0000.000
204M361GLY0-0.015-0.00551.785-0.001-0.0010.0000.0000.0000.000
205M362LEU00.0230.03051.9790.0010.0010.0000.0000.0000.000
206M373LYS10.9670.97544.358-0.039-0.0390.0000.0000.0000.000
207M374PRO0-0.011-0.01638.892-0.001-0.0010.0000.0000.0000.000
208M375PRO0-0.012-0.01437.647-0.004-0.0040.0000.0000.0000.000
209M376ILE00.0260.03438.2290.0020.0020.0000.0000.0000.000
210M377SER0-0.026-0.00133.3300.0030.0030.0000.0000.0000.000
211M378VAL0-0.018-0.01432.321-0.004-0.0040.0000.0000.0000.000
212M379LYS10.9380.97928.231-0.049-0.0490.0000.0000.0000.000
213M380PHE00.018-0.00728.303-0.005-0.0050.0000.0000.0000.000
214M381GLU-1-0.837-0.90722.263-0.070-0.0700.0000.0000.0000.000
215M382ILE0-0.046-0.01426.489-0.003-0.0030.0000.0000.0000.000
216M383PRO00.0160.01524.182-0.004-0.0040.0000.0000.0000.000
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