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: 7MV7K

Calculation Name: 3V9F-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 3V9F

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A3A5

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 1407
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -17799546.827627
FMO2-HF: Nuclear repulsion 17505428.488466
FMO2-HF: Total energy -294118.339161
FMO2-MP2: Total energy -294983.781384


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(A:21:PRO)


Summations of interaction energy for fragment #1(A:21:PRO)
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.
-4.335-0.7170.054-1.537-2.138-0.001
Interaction energy analysis for fragmet #1(A:21:PRO)
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 : -0.026
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].
3A22TYR0-0.0500.1123.167-0.4960.2640.044-0.244-0.5610.000
4A23LEU00.124-0.0933.900-1.2640.673-0.016-1.071-0.850-0.001
5A23LEU0-0.1250.1116.4550.0880.0880.0000.0000.0000.000
6A24ILE00.068-0.1116.3330.0770.0770.0000.0000.0000.000
7A24ILE0-0.1280.0866.554-0.030-0.0300.0000.0000.0000.000
8A25GLN00.130-0.0968.8650.1230.1230.0000.0000.0000.000
9A25GLN0-0.0990.10211.848-0.007-0.0070.0000.0000.0000.000
10A26ARG00.062-0.12612.355-0.063-0.0630.0000.0000.0000.000
11A26ARG10.8081.05411.1050.2470.2470.0000.0000.0000.000
12A27LEU00.006-0.17415.1110.0320.0320.0000.0000.0000.000
13A27LEU0-0.0310.15517.0900.0010.0010.0000.0000.0000.000
14A28GLY00.059-0.06318.778-0.019-0.0190.0000.0000.0000.000
15A29ILE00.131-0.01121.8190.0030.0030.0000.0000.0000.000
16A29ILE0-0.0470.13423.197-0.001-0.0010.0000.0000.0000.000
17A30GLU0-0.029-0.08323.4300.0040.0040.0000.0000.0000.000
18A30GLU-1-0.935-0.86622.037-0.050-0.0500.0000.0000.0000.000
19A31GLN00.014-0.12923.2170.0130.0130.0000.0000.0000.000
20A31GLN00.0080.14421.152-0.013-0.0130.0000.0000.0000.000
21A32GLY0-0.038-0.16024.4510.0000.0000.0000.0000.0000.000
22A33LEU00.1510.00024.7460.0070.0070.0000.0000.0000.000
23A33LEU0-0.1770.10722.347-0.002-0.0020.0000.0000.0000.000
24A34SER00.052-0.12126.1960.0030.0030.0000.0000.0000.000
25A34SER0-0.0740.07629.329-0.003-0.0030.0000.0000.0000.000
26A35ASN00.099-0.12026.9160.0080.0080.0000.0000.0000.000
27A35ASN0-0.0640.13427.459-0.010-0.0100.0000.0000.0000.000
28A36ASN00.017-0.07823.411-0.007-0.0070.0000.0000.0000.000
29A36ASN0-0.1230.07022.569-0.004-0.0040.0000.0000.0000.000
30A37TYR00.168-0.07722.499-0.019-0.0190.0000.0000.0000.000
31A37TYR0-0.1290.09524.7270.0040.0040.0000.0000.0000.000
32A38VAL00.129-0.11621.9790.0150.0150.0000.0000.0000.000
33A38VAL0-0.1190.11421.019-0.002-0.0020.0000.0000.0000.000
34A39LEU00.026-0.16921.738-0.022-0.0220.0000.0000.0000.000
35A39LEU0-0.0380.13823.910-0.002-0.0020.0000.0000.0000.000
36A40SER00.132-0.07922.973-0.013-0.0130.0000.0000.0000.000
37A40SER0-0.0520.10325.0950.0050.0050.0000.0000.0000.000
38A41ILE00.008-0.10821.3390.0140.0140.0000.0000.0000.000
39A41ILE0-0.0640.09918.817-0.004-0.0040.0000.0000.0000.000
40A42THR0-0.023-0.08522.804-0.012-0.0120.0000.0000.0000.000
41A42THR0-0.0360.04524.7820.0060.0060.0000.0000.0000.000
42A43GLN00.170-0.03724.4000.0020.0020.0000.0000.0000.000
43A43GLN0-0.1070.07723.307-0.014-0.0140.0000.0000.0000.000
44A44ASP00.089-0.08125.599-0.001-0.0010.0000.0000.0000.000
45A44ASP-1-0.791-0.78729.855-0.096-0.0960.0000.0000.0000.000
46A45LYS00.037-0.11828.736-0.006-0.0060.0000.0000.0000.000
47A45LYS10.8301.04031.5630.0940.0940.0000.0000.0000.000
48A46GLN00.030-0.09830.8320.0020.0020.0000.0000.0000.000
49A46GLN0-0.1040.09131.7930.0000.0000.0000.0000.0000.000
50A47GLY00.008-0.10626.8710.0050.0050.0000.0000.0000.000
51A48PHE00.1310.02725.727-0.013-0.0130.0000.0000.0000.000
52A48PHE0-0.1570.07328.1330.0020.0020.0000.0000.0000.000
53A49LEU00.031-0.16823.4210.0020.0020.0000.0000.0000.000
54A49LEU0-0.0460.16120.542-0.001-0.0010.0000.0000.0000.000
55A50TRP00.145-0.09324.8590.0090.0090.0000.0000.0000.000
56A50TRP0-0.1600.06627.2400.0050.0050.0000.0000.0000.000
57A51PHE00.092-0.10424.421-0.013-0.0130.0000.0000.0000.000
58A51PHE0-0.1010.09920.344-0.002-0.0020.0000.0000.0000.000
59A52ALA00.181-0.10525.1820.0130.0130.0000.0000.0000.000
60A52ALA0-0.1340.11726.9780.0000.0000.0000.0000.0000.000
61A53THR0-0.030-0.10125.632-0.015-0.0150.0000.0000.0000.000
62A53THR0-0.0320.04425.4930.0030.0030.0000.0000.0000.000
63A54GLU00.133-0.06827.1950.0040.0040.0000.0000.0000.000
64A54GLU-1-0.971-0.83727.578-0.112-0.1120.0000.0000.0000.000
65A55GLU00.037-0.15729.3730.0060.0060.0000.0000.0000.000
66A55GLU-1-1.043-0.83831.509-0.069-0.0690.0000.0000.0000.000
67A56GLY00.061-0.05831.1120.0020.0020.0000.0000.0000.000
68A57LEU00.1440.00529.931-0.010-0.0100.0000.0000.0000.000
69A57LEU0-0.0860.11529.7290.0010.0010.0000.0000.0000.000
70A58ASN00.024-0.08927.6900.0100.0100.0000.0000.0000.000
71A58ASN0-0.0500.05826.7700.0060.0060.0000.0000.0000.000
72A59LYS00.147-0.05327.494-0.013-0.0130.0000.0000.0000.000
73A59LYS10.8121.04829.2530.0840.0840.0000.0000.0000.000
74A60PHE00.061-0.09924.7530.0130.0130.0000.0000.0000.000
75A60PHE0-0.1000.07422.144-0.005-0.0050.0000.0000.0000.000
76A61ASP00.002-0.14426.281-0.007-0.0070.0000.0000.0000.000
77A61ASP-1-0.901-0.82027.909-0.065-0.0650.0000.0000.0000.000
78A62GLY00.047-0.08924.4970.0040.0040.0000.0000.0000.000
79A63THR00.028-0.01423.499-0.008-0.0080.0000.0000.0000.000
80A63THR0-0.0870.05824.3800.0030.0030.0000.0000.0000.000
81A64ARG00.125-0.07824.508-0.004-0.0040.0000.0000.0000.000
82A64ARG10.7881.06427.5690.0550.0550.0000.0000.0000.000
83A65PHE00.002-0.14126.770-0.003-0.0030.0000.0000.0000.000
84A65PHE0-0.0420.11321.840-0.002-0.0020.0000.0000.0000.000
85A66ILE00.036-0.10527.6260.0080.0080.0000.0000.0000.000
86A66ILE0-0.1120.09330.5270.0020.0020.0000.0000.0000.000
87A67THR00.031-0.09530.859-0.008-0.0080.0000.0000.0000.000
88A67THR0-0.0230.08530.1250.0020.0020.0000.0000.0000.000
89A68TYR00.056-0.07532.1870.0060.0060.0000.0000.0000.000
90A68TYR0-0.1240.07832.6220.0020.0020.0000.0000.0000.000
91A69TYR00.094-0.12934.325-0.006-0.0060.0000.0000.0000.000
92A69TYR0-0.0450.14432.4220.0010.0010.0000.0000.0000.000
93A70LYS00.189-0.08436.7880.0020.0020.0000.0000.0000.000
94A70LYS10.7621.05439.1650.0520.0520.0000.0000.0000.000
95A71GLU00.071-0.11739.7820.0000.0000.0000.0000.0000.000
96A71GLU-1-0.956-0.82542.031-0.044-0.0440.0000.0000.0000.000
97A72GLU0-0.024-0.12843.087-0.001-0.0010.0000.0000.0000.000
98A72GLU-1-1.015-0.92143.257-0.040-0.0400.0000.0000.0000.000
99A73GLN00.209-0.07845.9800.0000.0000.0000.0000.0000.000
100A73GLN0-0.0870.14749.500-0.001-0.0010.0000.0000.0000.000
101A74SER0-0.057-0.07347.4000.0020.0020.0000.0000.0000.000
102A74SER00.0060.08346.4460.0010.0010.0000.0000.0000.000
103A75SER00.046-0.06247.340-0.003-0.0030.0000.0000.0000.000
104A75SER0-0.0460.07250.6810.0010.0010.0000.0000.0000.000
105A76SER0-0.048-0.10148.7640.0010.0010.0000.0000.0000.000
106A76SER0-0.0560.01649.3460.0010.0010.0000.0000.0000.000
107A77VAL00.101-0.07045.1360.0000.0000.0000.0000.0000.000
108A77VAL0-0.0960.09543.2740.0000.0000.0000.0000.0000.000
109A78GLN00.107-0.13044.1590.0010.0010.0000.0000.0000.000
110A78GLN0-0.1370.10741.9840.0020.0020.0000.0000.0000.000
111A79SER00.016-0.07640.0680.0000.0000.0000.0000.0000.000
112A79SER0-0.0470.04838.615-0.001-0.0010.0000.0000.0000.000
113A80ILE00.151-0.08636.6870.0020.0020.0000.0000.0000.000
114A80ILE0-0.1080.12434.507-0.001-0.0010.0000.0000.0000.000
115A81THR0-0.013-0.14338.1310.0030.0030.0000.0000.0000.000
116A81THR0-0.0700.08239.901-0.001-0.0010.0000.0000.0000.000
117A82GLY00.017-0.11037.9030.0040.0040.0000.0000.0000.000
118A83ASN00.1000.05035.009-0.003-0.0030.0000.0000.0000.000
119A83ASN0-0.0580.08934.6330.0000.0000.0000.0000.0000.000
120A84GLU00.108-0.10632.337-0.005-0.0050.0000.0000.0000.000
121A84GLU-1-0.975-0.84432.774-0.073-0.0730.0000.0000.0000.000
122A85LEU00.043-0.12331.0560.0060.0060.0000.0000.0000.000
123A85LEU0-0.0850.10730.009-0.001-0.0010.0000.0000.0000.000
124A86ASN00.093-0.09429.016-0.005-0.0050.0000.0000.0000.000
125A86ASN0-0.1330.06029.906-0.003-0.0030.0000.0000.0000.000
126A87GLU00.145-0.13827.447-0.013-0.0130.0000.0000.0000.000
127A87GLU-1-0.965-0.78026.895-0.136-0.1360.0000.0000.0000.000
128A88VAL00.075-0.11927.2470.0120.0120.0000.0000.0000.000
129A88VAL0-0.0790.11326.2240.0010.0010.0000.0000.0000.000
130A89TYR00.100-0.11227.440-0.013-0.0130.0000.0000.0000.000
131A89TYR0-0.0520.13528.4570.0040.0040.0000.0000.0000.000
132A90THR00.067-0.08028.6170.0100.0100.0000.0000.0000.000
133A90THR0-0.0670.06028.011-0.003-0.0030.0000.0000.0000.000
134A91ASP00.056-0.07930.333-0.006-0.0060.0000.0000.0000.000
135A91ASP-1-0.872-0.78934.978-0.081-0.0810.0000.0000.0000.000
136A92PRO0-0.034-0.10332.3220.0000.0000.0000.0000.0000.000
137A93VAL00.057-0.01633.336-0.001-0.0010.0000.0000.0000.000
138A93VAL0-0.0900.10837.0920.0010.0010.0000.0000.0000.000
139A94GLN00.047-0.11736.6680.0020.0020.0000.0000.0000.000
140A94GLN0-0.0510.08637.912-0.001-0.0010.0000.0000.0000.000
141A95PRO00.005-0.08135.461-0.005-0.0050.0000.0000.0000.000
142A96VAL00.096-0.04235.2960.0030.0030.0000.0000.0000.000
143A96VAL0-0.0770.11635.9110.0010.0010.0000.0000.0000.000
144A97ILE00.083-0.11632.178-0.005-0.0050.0000.0000.0000.000
145A97ILE0-0.1190.12829.8030.0000.0000.0000.0000.0000.000
146A98TRP00.069-0.13032.5920.0070.0070.0000.0000.0000.000
147A98TRP0-0.1130.10833.0540.0020.0020.0000.0000.0000.000
148A99ILE00.122-0.11431.832-0.009-0.0090.0000.0000.0000.000
149A99ILE0-0.1040.10132.3380.0010.0010.0000.0000.0000.000
150A100ALA00.119-0.09531.9850.0090.0090.0000.0000.0000.000
151A100ALA0-0.1140.12831.709-0.001-0.0010.0000.0000.0000.000
152A101THR00.060-0.10032.588-0.007-0.0070.0000.0000.0000.000
153A101THR0-0.0650.06535.5180.0020.0020.0000.0000.0000.000
154A102GLN00.085-0.08033.8410.0010.0010.0000.0000.0000.000
155A102GLN0-0.1400.08930.5850.0050.0050.0000.0000.0000.000
156A103ARG00.024-0.16534.9460.0010.0010.0000.0000.0000.000
157A103ARG10.8261.09435.7220.0720.0720.0000.0000.0000.000
158A104ALA00.142-0.11238.3470.0040.0040.0000.0000.0000.000
159A104ALA0-0.0910.14239.1160.0000.0000.0000.0000.0000.000
160A105GLY00.041-0.06838.9920.0030.0030.0000.0000.0000.000
161A106LEU00.1430.01037.326-0.005-0.0050.0000.0000.0000.000
162A106LEU0-0.0660.12136.0250.0000.0000.0000.0000.0000.000
163A107ASN00.022-0.12936.6860.0050.0050.0000.0000.0000.000
164A107ASN0-0.0440.09636.496-0.001-0.0010.0000.0000.0000.000
165A108ALA00.138-0.09436.520-0.006-0.0060.0000.0000.0000.000
166A108ALA0-0.1070.12438.3470.0000.0000.0000.0000.0000.000
167A109TYR00.102-0.08535.8800.0060.0060.0000.0000.0000.000
168A109TYR0-0.0720.09334.546-0.001-0.0010.0000.0000.0000.000
169A110ASN00.142-0.05436.041-0.006-0.0060.0000.0000.0000.000
170A110ASN0-0.0820.11039.7340.0000.0000.0000.0000.0000.000
171A111TYR00.078-0.10534.9660.0040.0040.0000.0000.0000.000
172A111TYR0-0.0240.12533.105-0.002-0.0020.0000.0000.0000.000
173A112GLU00.065-0.11136.4340.0010.0010.0000.0000.0000.000
174A112GLU-1-1.003-0.86737.420-0.061-0.0610.0000.0000.0000.000
175A113THR0-0.008-0.08639.0100.0030.0030.0000.0000.0000.000
176A113THR0-0.0990.03541.4530.0000.0000.0000.0000.0000.000
177A114GLN00.027-0.11039.2190.0020.0020.0000.0000.0000.000
178A114GLN0-0.1210.09538.0340.0030.0030.0000.0000.0000.000
179A115SER00.034-0.12340.2150.0030.0030.0000.0000.0000.000
180A115SER0-0.0130.10842.7800.0000.0000.0000.0000.0000.000
181A116PHE00.062-0.11439.971-0.003-0.0030.0000.0000.0000.000
182A116PHE0-0.0870.12235.850-0.001-0.0010.0000.0000.0000.000
183A117SER00.016-0.07140.6680.0040.0040.0000.0000.0000.000
184A117SER0-0.0110.09341.7670.0000.0000.0000.0000.0000.000
185A118VAL00.030-0.14740.719-0.005-0.0050.0000.0000.0000.000
186A118VAL0-0.0550.12241.9340.0000.0000.0000.0000.0000.000
187A119TYR00.059-0.11241.7310.0030.0030.0000.0000.0000.000
188A119TYR0-0.0900.11940.8080.0000.0000.0000.0000.0000.000
189A120GLN00.087-0.10242.169-0.004-0.0040.0000.0000.0000.000
190A120GLN0-0.1030.09442.6760.0020.0020.0000.0000.0000.000
191A121TYR00.140-0.10944.5120.0010.0010.0000.0000.0000.000
192A121TYR0-0.1390.08645.4430.0000.0000.0000.0000.0000.000
193A122ASN00.041-0.12446.5700.0010.0010.0000.0000.0000.000
194A122ASN0-0.0860.11850.0170.0010.0010.0000.0000.0000.000
195A123PRO0-0.049-0.12950.2420.0000.0000.0000.0000.0000.000
196A124GLU00.0710.01552.8820.0010.0010.0000.0000.0000.000
197A124GLU-1-1.031-0.88454.836-0.035-0.0350.0000.0000.0000.000
198A125ASP00.165-0.04752.0270.0010.0010.0000.0000.0000.000
199A125ASP-1-1.132-0.91051.213-0.045-0.0450.0000.0000.0000.000
200A126PRO0-0.025-0.11550.5380.0010.0010.0000.0000.0000.000
201A127GLN00.1560.04449.586-0.002-0.0020.0000.0000.0000.000
202A127GLN0-0.0890.08750.228-0.001-0.0010.0000.0000.0000.000
203A128SER00.063-0.08047.388-0.001-0.0010.0000.0000.0000.000
204A128SER00.0350.09347.5290.0010.0010.0000.0000.0000.000
205A129LEU00.148-0.10243.4260.0000.0000.0000.0000.0000.000
206A129LEU0-0.1620.11340.2100.0000.0000.0000.0000.0000.000
207A130ILE00.024-0.18344.0160.0020.0020.0000.0000.0000.000
208A130ILE0-0.0570.13442.8150.0010.0010.0000.0000.0000.000
209A131THR0-0.011-0.08442.9900.0030.0030.0000.0000.0000.000
210A131THR0-0.1450.04141.2400.0020.0020.0000.0000.0000.000
211A132ASN00.046-0.03340.632-0.003-0.0030.0000.0000.0000.000
212A132ASN0-0.0930.06041.2960.0030.0030.0000.0000.0000.000
213A133ASP00.121-0.12037.3780.0010.0010.0000.0000.0000.000
214A133ASP-1-0.882-0.82237.098-0.072-0.0720.0000.0000.0000.000
215A134VAL00.155-0.10035.6310.0000.0000.0000.0000.0000.000
216A134VAL0-0.1250.11234.5240.0000.0000.0000.0000.0000.000
217A135THR0-0.007-0.10331.892-0.003-0.0030.0000.0000.0000.000
218A135THR0-0.0610.05331.3390.0000.0000.0000.0000.0000.000
219A136HIS00.109-0.10830.152-0.008-0.0080.0000.0000.0000.000
220A136HIS0-0.1120.08227.0460.0000.0000.0000.0000.0000.000
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