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: J29G9

Calculation Name: 3VA6-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 3VA6

Chain ID: A

ChEMBL ID:

UniProt ID: Q89YQ8

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 OptHSide
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 1416
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -18616517.411269
FMO2-HF: Nuclear repulsion 18315145.86834
FMO2-HF: Total energy -301371.542929
FMO2-MP2: Total energy -302254.852319


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:36:TYR)


Summations of interaction energy for fragment #1(A:36:TYR)
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.
-3.161-0.227999999999990.019-1.02-1.9330.003
Interaction energy analysis for fragmet #1(A:36:TYR)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.076 / q_NPA : 0.029
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].
4A37GLN0-0.1220.0663.9810.5320.9450.003-0.158-0.2570.000
5A38GLN0-0.023-0.1343.316-3.007-1.2850.012-0.882-0.8520.003
6A38GLN0-0.0910.0725.7870.0860.0860.0000.0000.0000.000
7A39PHE00.017-0.0704.2430.2410.477-0.001-0.033-0.2030.000
8A39PHE0-0.0460.0843.906-0.565-0.410-0.0010.015-0.1690.000
9A40ASP00.126-0.1066.7020.1220.1220.0000.0000.0000.000
10A40ASP-1-1.001-0.8109.8960.2630.2630.0000.0000.0000.000
11A41ASN00.130-0.06410.128-0.119-0.1190.0000.0000.0000.000
12A41ASN0-0.1090.08010.578-0.140-0.1400.0000.0000.0000.000
13A42ILE00.071-0.10212.3470.0900.0900.0000.0000.0000.000
14A42ILE0-0.0680.11313.266-0.006-0.0060.0000.0000.0000.000
15A43TYR00.078-0.11015.497-0.074-0.0740.0000.0000.0000.000
16A43TYR0-0.1150.07414.7790.0310.0310.0000.0000.0000.000
17A44LEU00.060-0.16518.6560.0390.0390.0000.0000.0000.000
18A44LEU0-0.0560.15219.4570.0000.0000.0000.0000.0000.000
19A45GLY00.010-0.08921.8320.0230.0230.0000.0000.0000.000
20A46ALA00.0900.00323.496-0.025-0.0250.0000.0000.0000.000
21A46ALA0-0.0740.09626.4120.0040.0040.0000.0000.0000.000
22A47GLU00.050-0.10025.586-0.016-0.0160.0000.0000.0000.000
23A47GLU-1-0.935-0.81927.474-0.138-0.1380.0000.0000.0000.000
24A48ALA00.054-0.10124.559-0.014-0.0140.0000.0000.0000.000
25A48ALA0-0.0850.09424.1520.0040.0040.0000.0000.0000.000
26A49SER00.100-0.09221.284-0.005-0.0050.0000.0000.0000.000
27A49SER0-0.0460.09021.2410.0110.0110.0000.0000.0000.000
28A50VAL00.043-0.08019.644-0.043-0.0430.0000.0000.0000.000
29A50VAL0-0.1230.07720.1310.0060.0060.0000.0000.0000.000
30A51VAL00.140-0.10018.0080.0560.0560.0000.0000.0000.000
31A51VAL0-0.1120.11617.0960.0000.0000.0000.0000.0000.000
32A52SER00.059-0.13217.874-0.082-0.0820.0000.0000.0000.000
33A52SER0-0.0670.02921.3130.0070.0070.0000.0000.0000.000
34A53CYS00.034-0.05918.463-0.040-0.0400.0000.0000.0000.000
35A53CYS0-0.1550.07420.5710.0210.0210.0000.0000.0000.000
36A54PHE00.044-0.10317.4010.0270.0270.0000.0000.0000.000
37A54PHE0-0.0190.10814.0640.0170.0170.0000.0000.0000.000
38A55LEU00.060-0.09018.785-0.019-0.0190.0000.0000.0000.000
39A55LEU0-0.0860.08721.8100.0090.0090.0000.0000.0000.000
40A56GLN00.125-0.08719.7570.0050.0050.0000.0000.0000.000
41A56GLN0-0.0750.12217.489-0.023-0.0230.0000.0000.0000.000
42A57ASP00.124-0.05220.912-0.005-0.0050.0000.0000.0000.000
43A57ASP-1-0.806-0.75125.091-0.064-0.0640.0000.0000.0000.000
44A58SER00.037-0.09023.4790.0030.0030.0000.0000.0000.000
45A58SER0-0.0550.02527.2890.0030.0030.0000.0000.0000.000
46A59GLU0-0.001-0.11525.5630.0090.0090.0000.0000.0000.000
47A59GLU-1-0.895-0.75726.891-0.029-0.0290.0000.0000.0000.000
48A60GLY00.052-0.09921.2910.0190.0190.0000.0000.0000.000
49A61LEU00.1690.03620.3350.0010.0010.0000.0000.0000.000
50A61LEU0-0.1490.08922.0190.0040.0040.0000.0000.0000.000
51A62ILE00.028-0.14318.433-0.011-0.0110.0000.0000.0000.000
52A62ILE0-0.0690.13616.313-0.005-0.0050.0000.0000.0000.000
53A63TRP00.068-0.12019.8580.0210.0210.0000.0000.0000.000
54A63TRP0-0.1310.06322.8360.0050.0050.0000.0000.0000.000
55A64ILE00.091-0.11120.053-0.033-0.0330.0000.0000.0000.000
56A64ILE0-0.0960.11718.0840.0000.0000.0000.0000.0000.000
57A65GLY00.032-0.09520.8020.0350.0350.0000.0000.0000.000
58A66SER00.0300.01421.357-0.044-0.0440.0000.0000.0000.000
59A66SER00.0080.06822.7380.0090.0090.0000.0000.0000.000
60A67ASN00.080-0.05823.3060.0180.0180.0000.0000.0000.000
61A67ASN0-0.0970.05224.127-0.013-0.0130.0000.0000.0000.000
62A68LYS0-0.005-0.11525.5710.0090.0090.0000.0000.0000.000
63A68LYS10.7851.00827.3630.1600.1600.0000.0000.0000.000
64A69GLY00.139-0.04126.8170.0200.0200.0000.0000.0000.000
65A70LEU00.1400.00725.569-0.025-0.0250.0000.0000.0000.000
66A70LEU0-0.1050.10424.7310.0020.0020.0000.0000.0000.000
67A71PHE00.006-0.10823.5010.0230.0230.0000.0000.0000.000
68A71PHE0-0.0450.08922.691-0.002-0.0020.0000.0000.0000.000
69A72SER00.071-0.05922.585-0.020-0.0200.0000.0000.0000.000
70A72SER00.0010.10023.7120.0050.0050.0000.0000.0000.000
71A73TYR00.063-0.10919.3070.0060.0060.0000.0000.0000.000
72A73TYR0-0.0230.12015.620-0.012-0.0120.0000.0000.0000.000
73A74ASP00.048-0.07520.150-0.009-0.0090.0000.0000.0000.000
74A74ASP-1-0.799-0.75722.3560.0220.0220.0000.0000.0000.000
75A75GLY00.073-0.06717.4800.0270.0270.0000.0000.0000.000
76A76TYR0-0.009-0.02218.1240.0340.0340.0000.0000.0000.000
77A76TYR0-0.0690.09021.9710.0130.0130.0000.0000.0000.000
78A77SER00.000-0.09620.7740.0020.0020.0000.0000.0000.000
79A77SER00.0120.08923.537-0.004-0.0040.0000.0000.0000.000
80A78THR00.019-0.05122.1200.0010.0010.0000.0000.0000.000
81A78THR0-0.0260.04920.2920.0040.0040.0000.0000.0000.000
82A79GLN00.150-0.09122.6450.0110.0110.0000.0000.0000.000
83A79GLN0-0.1510.08726.107-0.003-0.0030.0000.0000.0000.000
84A80GLN00.071-0.09325.806-0.013-0.0130.0000.0000.0000.000
85A80GLN0-0.1170.09027.6800.0020.0020.0000.0000.0000.000
86A81HIS0-0.023-0.10327.8190.0140.0140.0000.0000.0000.000
87A81HIS10.7771.01426.8520.0850.0850.0000.0000.0000.000
88A82PHE00.166-0.10230.159-0.002-0.0020.0000.0000.0000.000
89A82PHE0-0.0290.12827.0940.0000.0000.0000.0000.0000.000
90A83THR0-0.059-0.13432.2740.0020.0020.0000.0000.0000.000
91A83THR00.0100.09136.5440.0010.0010.0000.0000.0000.000
92A84TYR00.131-0.05034.767-0.006-0.0060.0000.0000.0000.000
93A84TYR0-0.1000.08934.533-0.001-0.0010.0000.0000.0000.000
94A85GLY0-0.053-0.12235.6360.0070.0070.0000.0000.0000.000
95A86GLU00.072-0.00837.191-0.001-0.0010.0000.0000.0000.000
96A86GLU-1-0.888-0.78136.699-0.081-0.0810.0000.0000.0000.000
97A87ASN00.087-0.04236.168-0.007-0.0070.0000.0000.0000.000
98A87ASN0-0.0660.06037.7730.0040.0040.0000.0000.0000.000
99A88ASN00.091-0.05333.639-0.009-0.0090.0000.0000.0000.000
100A88ASN0-0.1130.03033.1410.0000.0000.0000.0000.0000.000
101A89ASN00.100-0.08831.813-0.009-0.0090.0000.0000.0000.000
102A89ASN0-0.1930.06231.0750.0070.0070.0000.0000.0000.000
103A90THR00.018-0.07731.0980.0020.0020.0000.0000.0000.000
104A90THR0-0.0530.04431.065-0.003-0.0030.0000.0000.0000.000
105A91ARG00.166-0.03927.446-0.001-0.0010.0000.0000.0000.000
106A91ARG10.8471.05122.3520.3280.3280.0000.0000.0000.000
107A92ILE0-0.022-0.13125.8810.0120.0120.0000.0000.0000.000
108A92ILE0-0.0670.12024.8670.0010.0010.0000.0000.0000.000
109A93TYR00.084-0.07924.377-0.030-0.0300.0000.0000.0000.000
110A93TYR0-0.1440.04125.309-0.012-0.0120.0000.0000.0000.000
111A94CYS00.098-0.08823.290-0.035-0.0350.0000.0000.0000.000
112A94CYS0-0.1540.12024.4210.0090.0090.0000.0000.0000.000
113A95GLY00.085-0.10724.1550.0220.0220.0000.0000.0000.000
114A96VAL00.0790.01324.302-0.024-0.0240.0000.0000.0000.000
115A96VAL0-0.0840.09726.2410.0010.0010.0000.0000.0000.000
116A97ILE00.125-0.08626.2840.0060.0060.0000.0000.0000.000
117A97ILE0-0.0770.11024.2400.0010.0010.0000.0000.0000.000
118A98ILE00.012-0.11927.984-0.001-0.0010.0000.0000.0000.000
119A98ILE0-0.1110.10730.666-0.001-0.0010.0000.0000.0000.000
120A99ASP00.109-0.12031.6210.0030.0030.0000.0000.0000.000
121A99ASP-1-0.939-0.82835.061-0.088-0.0880.0000.0000.0000.000
122A100ASN00.085-0.05330.4100.0060.0060.0000.0000.0000.000
123A100ASN0-0.0790.09329.962-0.003-0.0030.0000.0000.0000.000
124A101THR00.033-0.10731.4940.0080.0080.0000.0000.0000.000
125A101THR0-0.0400.06734.1790.0040.0040.0000.0000.0000.000
126A102TYR00.069-0.13631.9950.0040.0040.0000.0000.0000.000
127A102TYR0-0.1200.08532.8760.0000.0000.0000.0000.0000.000
128A103LEU00.049-0.07528.320-0.004-0.0040.0000.0000.0000.000
129A103LEU0-0.0340.11525.931-0.002-0.0020.0000.0000.0000.000
130A104TYR00.065-0.08729.1870.0080.0080.0000.0000.0000.000
131A104TYR0-0.0520.09630.1700.0000.0000.0000.0000.0000.000
132A105MET00.081-0.11827.877-0.016-0.0160.0000.0000.0000.000
133A105MET0-0.0940.11326.980-0.002-0.0020.0000.0000.0000.000
134A106GLY00.069-0.09027.6790.0130.0130.0000.0000.0000.000
135A107THR00.0200.04028.464-0.017-0.0170.0000.0000.0000.000
136A107THR0-0.0410.06229.9450.0060.0060.0000.0000.0000.000
137A108ASP00.205-0.06530.9910.0010.0010.0000.0000.0000.000
138A108ASP-1-0.900-0.76631.322-0.205-0.2050.0000.0000.0000.000
139A109ASN00.033-0.11933.1710.0020.0020.0000.0000.0000.000
140A109ASN0-0.1240.05236.189-0.005-0.0050.0000.0000.0000.000
141A110GLY00.083-0.05734.2920.0100.0100.0000.0000.0000.000
142A111ILE00.012-0.02332.774-0.014-0.0140.0000.0000.0000.000
143A111ILE0-0.0760.09031.9520.0000.0000.0000.0000.0000.000
144A112LEU00.073-0.10232.3500.0130.0130.0000.0000.0000.000
145A112LEU0-0.0690.11531.2070.0010.0010.0000.0000.0000.000
146A113VAL00.114-0.09932.124-0.013-0.0130.0000.0000.0000.000
147A113VAL0-0.0950.12734.2880.0000.0000.0000.0000.0000.000
148A114TYR00.100-0.09731.5370.0100.0100.0000.0000.0000.000
149A114TYR0-0.1630.02629.261-0.003-0.0030.0000.0000.0000.000
150A115ASN00.114-0.06432.057-0.007-0.0070.0000.0000.0000.000
151A115ASN0-0.1100.05834.9760.0020.0020.0000.0000.0000.000
152A116TYR00.093-0.09629.7360.0070.0070.0000.0000.0000.000
153A116TYR0-0.0730.10328.797-0.004-0.0040.0000.0000.0000.000
154A117ARG00.083-0.09031.1800.0060.0060.0000.0000.0000.000
155A117ARG10.7050.97730.4170.0430.0430.0000.0000.0000.000
156A118ALA00.107-0.11233.4800.0080.0080.0000.0000.0000.000
157A118ALA0-0.0920.11036.8660.0000.0000.0000.0000.0000.000
158A119ASP00.060-0.06833.5280.0030.0030.0000.0000.0000.000
159A119ASP-1-0.820-0.75332.921-0.063-0.0630.0000.0000.0000.000
160A120ARG00.018-0.16434.4580.0030.0030.0000.0000.0000.000
161A120ARG10.8251.05537.8510.0560.0560.0000.0000.0000.000
162A121TYR00.114-0.06335.617-0.003-0.0030.0000.0000.0000.000
163A121TYR0-0.1400.06231.487-0.003-0.0030.0000.0000.0000.000
164A122GLU00.069-0.11136.6470.0050.0050.0000.0000.0000.000
165A122GLU-1-0.904-0.80137.775-0.065-0.0650.0000.0000.0000.000
166A123GLN00.081-0.12438.448-0.004-0.0040.0000.0000.0000.000
167A123GLN0-0.0850.10536.740-0.002-0.0020.0000.0000.0000.000
168A124PRO0-0.012-0.10638.3770.0060.0060.0000.0000.0000.000
169A125GLU00.1640.00541.334-0.004-0.0040.0000.0000.0000.000
170A125GLU-1-1.066-0.88345.622-0.068-0.0680.0000.0000.0000.000
171A126THR0-0.070-0.10441.4170.0010.0010.0000.0000.0000.000
172A126THR0-0.0320.03240.3590.0020.0020.0000.0000.0000.000
173A127ASP00.118-0.05741.723-0.002-0.0020.0000.0000.0000.000
174A127ASP-1-1.022-0.83342.950-0.099-0.0990.0000.0000.0000.000
175A128PHE00.012-0.12537.7470.0000.0000.0000.0000.0000.000
176A128PHE0-0.0790.07936.849-0.001-0.0010.0000.0000.0000.000
177A129PRO0-0.013-0.09735.9310.0020.0020.0000.0000.0000.000
178A130THR00.0530.00236.198-0.004-0.0040.0000.0000.0000.000
179A130THR0-0.0360.05536.7790.0030.0030.0000.0000.0000.000
180A131ASP00.020-0.07332.579-0.003-0.0030.0000.0000.0000.000
181A131ASP-1-0.912-0.82232.822-0.177-0.1770.0000.0000.0000.000
182A132VAL00.167-0.10231.135-0.009-0.0090.0000.0000.0000.000
183A132VAL0-0.1000.11629.6140.0000.0000.0000.0000.0000.000
184A133ARG00.026-0.13127.275-0.003-0.0030.0000.0000.0000.000
185A133ARG10.7351.01326.7440.2330.2330.0000.0000.0000.000
186A134THR00.156-0.09725.614-0.024-0.0240.0000.0000.0000.000
187A134THR0-0.0690.10524.5550.0040.0040.0000.0000.0000.000
188A135MET00.065-0.08426.0950.0170.0170.0000.0000.0000.000
189A135MET0-0.1080.08827.3510.0090.0090.0000.0000.0000.000
190A136ALA00.103-0.11726.185-0.019-0.0190.0000.0000.0000.000
191A136ALA0-0.0890.11826.8750.0000.0000.0000.0000.0000.000
192A137LEU00.122-0.09727.8730.0120.0120.0000.0000.0000.000
193A137LEU0-0.0830.12928.853-0.002-0.0020.0000.0000.0000.000
194A138GLN00.073-0.13629.447-0.010-0.0100.0000.0000.0000.000
195A138GLN0-0.1150.10431.846-0.002-0.0020.0000.0000.0000.000
196A139GLY0-0.056-0.11432.1940.0080.0080.0000.0000.0000.000
197A140ASP00.1540.03433.791-0.006-0.0060.0000.0000.0000.000
198A140ASP-1-0.929-0.83037.516-0.088-0.0880.0000.0000.0000.000
199A141THR0-0.010-0.09235.2750.0040.0040.0000.0000.0000.000
200A141THR0-0.0570.04935.9600.0030.0030.0000.0000.0000.000
201A142LEU00.154-0.08832.519-0.008-0.0080.0000.0000.0000.000
202A142LEU0-0.1120.11430.0170.0000.0000.0000.0000.0000.000
203A143TRP00.078-0.09831.8610.0100.0100.0000.0000.0000.000
204A143TRP0-0.1170.07330.883-0.002-0.0020.0000.0000.0000.000
205A144LEU00.061-0.11631.066-0.012-0.0120.0000.0000.0000.000
206A144LEU0-0.0800.10331.8950.0020.0020.0000.0000.0000.000
207A145GLY00.057-0.09530.2740.0090.0090.0000.0000.0000.000
208A146ALA00.1290.01730.460-0.014-0.0140.0000.0000.0000.000
209A146ALA0-0.0670.12133.5590.0030.0030.0000.0000.0000.000
210A147LEU00.067-0.11832.427-0.004-0.0040.0000.0000.0000.000
211A147LEU0-0.0350.12930.1860.0000.0000.0000.0000.0000.000
212A148ASN00.041-0.08033.237-0.001-0.0010.0000.0000.0000.000
213A148ASN0-0.1490.05537.2730.0000.0000.0000.0000.0000.000
214A149GLY00.060-0.10435.2710.0130.0130.0000.0000.0000.000
215A150LEU00.1850.03234.439-0.011-0.0110.0000.0000.0000.000
216A150LEU0-0.1380.09832.6350.0010.0010.0000.0000.0000.000
217A151TYR0-0.038-0.14534.9150.0090.0090.0000.0000.0000.000
218A151TYR0-0.0500.10435.6780.0010.0010.0000.0000.0000.000
219A152THR00.053-0.03635.232-0.010-0.0100.0000.0000.0000.000
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