FMODB

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

Last updated: 2025-10-17

All entries: 77277

Number of unique PDB entries: 32023

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FMODB ID: L7349

Calculation Name: 3VA6-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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 OptH
Protonation MOE:Protonate 3D
Complement MOE:Structure Preparation
Water No
Procedure Auto-FMO protocol ver. 2.20220422
Remarks
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 -18609659.200722
FMO2-HF: Nuclear repulsion 18308301.86002
FMO2-HF: Total energy -301357.340702
FMO2-MP2: Total energy -302241.015775


3D Structure Molmil
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.
-3.2330.1360.098-1.159-2.3090.004
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 : 0.088 / q_NPA : 0.016
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].
4A37GLN0-0.1190.0434.0100.5680.9540.002-0.148-0.2410.000
5A38GLN00.007-0.1343.332-3.105-1.3130.012-0.948-0.8570.004
6A38GLN0-0.1060.0735.942-0.055-0.0550.0000.0000.0000.000
7A39PHE00.020-0.0764.2440.1840.433-0.001-0.033-0.2150.000
8A39PHE0-0.0650.0883.623-0.435-0.330-0.0010.104-0.2070.000
9A40ASP00.107-0.0696.6900.1310.1310.0000.0000.0000.000
10A40ASP-1-0.989-0.8739.8130.1310.1310.0000.0000.0000.000
11A41ASN00.117-0.08910.118-0.111-0.1110.0000.0000.0000.000
12A41ASN0-0.1120.10110.430-0.151-0.1510.0000.0000.0000.000
13A42ILE00.072-0.11312.3240.0950.0950.0000.0000.0000.000
14A42ILE0-0.0530.12013.503-0.007-0.0070.0000.0000.0000.000
15A43TYR00.069-0.11615.470-0.075-0.0750.0000.0000.0000.000
16A43TYR0-0.1370.08314.9280.0310.0310.0000.0000.0000.000
17A44LEU00.113-0.20618.6260.0400.0400.0000.0000.0000.000
18A44LEU0-0.0710.18319.7640.0000.0000.0000.0000.0000.000
19A45GLY0-0.022-0.08221.7980.0250.0250.0000.0000.0000.000
20A46ALA00.088-0.00223.460-0.026-0.0260.0000.0000.0000.000
21A46ALA0-0.0700.09926.3720.0040.0040.0000.0000.0000.000
22A47GLU00.036-0.10825.551-0.017-0.0170.0000.0000.0000.000
23A47GLU-1-1.008-0.87727.241-0.143-0.1430.0000.0000.0000.000
24A48ALA00.033-0.10424.517-0.014-0.0140.0000.0000.0000.000
25A48ALA0-0.0570.09524.0380.0040.0040.0000.0000.0000.000
26A49SER00.103-0.08621.247-0.006-0.0060.0000.0000.0000.000
27A49SER0-0.0530.09021.3230.0110.0110.0000.0000.0000.000
28A50VAL00.066-0.07419.641-0.046-0.0460.0000.0000.0000.000
29A50VAL0-0.1210.07620.2340.0050.0050.0000.0000.0000.000
30A51VAL00.114-0.11817.9470.0610.0610.0000.0000.0000.000
31A51VAL0-0.0680.12316.990-0.002-0.0020.0000.0000.0000.000
32A52SER00.003-0.09817.898-0.080-0.0800.0000.0000.0000.000
33A52SER0-0.122-0.01521.2930.0080.0080.0000.0000.0000.000
34A53CYS00.070-0.08618.500-0.036-0.0360.0000.0000.0000.000
35A53CYS0-0.1490.09620.5030.0210.0210.0000.0000.0000.000
36A54PHE00.072-0.10017.3730.0250.0250.0000.0000.0000.000
37A54PHE0-0.0110.10914.4450.0100.0100.0000.0000.0000.000
38A55LEU00.059-0.08518.809-0.018-0.0180.0000.0000.0000.000
39A55LEU0-0.1020.08921.6650.0090.0090.0000.0000.0000.000
40A56GLN00.133-0.09919.7800.0030.0030.0000.0000.0000.000
41A56GLN0-0.0800.11618.049-0.021-0.0210.0000.0000.0000.000
42A57ASP00.054-0.06820.882-0.005-0.0050.0000.0000.0000.000
43A57ASP-1-0.801-0.77924.895-0.065-0.0650.0000.0000.0000.000
44A58SER00.055-0.08023.4570.0030.0030.0000.0000.0000.000
45A58SER0-0.0680.02527.2620.0040.0040.0000.0000.0000.000
46A59GLU0-0.018-0.13825.5460.0090.0090.0000.0000.0000.000
47A59GLU-1-0.991-0.81926.830-0.023-0.0230.0000.0000.0000.000
48A60GLY00.061-0.09621.2900.0180.0180.0000.0000.0000.000
49A61LEU00.1830.01920.3170.0010.0010.0000.0000.0000.000
50A61LEU0-0.1490.10321.7350.0040.0040.0000.0000.0000.000
51A62ILE00.000-0.15118.415-0.010-0.0100.0000.0000.0000.000
52A62ILE0-0.0360.16216.549-0.004-0.0040.0000.0000.0000.000
53A63TRP00.062-0.12719.8300.0200.0200.0000.0000.0000.000
54A63TRP0-0.1190.07822.8080.0050.0050.0000.0000.0000.000
55A64ILE00.098-0.11320.008-0.031-0.0310.0000.0000.0000.000
56A64ILE0-0.0870.12318.1600.0000.0000.0000.0000.0000.000
57A65GLY00.008-0.09420.7620.0350.0350.0000.0000.0000.000
58A66SER00.028-0.00521.391-0.046-0.0460.0000.0000.0000.000
59A66SER00.0220.08422.8240.0090.0090.0000.0000.0000.000
60A67ASN00.066-0.05523.3330.0190.0190.0000.0000.0000.000
61A67ASN0-0.0870.06224.030-0.015-0.0150.0000.0000.0000.000
62A68LYS00.001-0.13125.5870.0090.0090.0000.0000.0000.000
63A68LYS10.8681.08527.3780.1760.1760.0000.0000.0000.000
64A69GLY00.143-0.03826.8510.0210.0210.0000.0000.0000.000
65A70LEU00.1450.01125.511-0.025-0.0250.0000.0000.0000.000
66A70LEU0-0.1010.10624.4950.0020.0020.0000.0000.0000.000
67A71PHE00.007-0.11623.4500.0240.0240.0000.0000.0000.000
68A71PHE0-0.0380.09722.614-0.002-0.0020.0000.0000.0000.000
69A72SER00.056-0.08422.560-0.019-0.0190.0000.0000.0000.000
70A72SER0-0.0180.11823.6850.0050.0050.0000.0000.0000.000
71A73TYR00.062-0.11919.2690.0050.0050.0000.0000.0000.000
72A73TYR0-0.0300.13415.578-0.012-0.0120.0000.0000.0000.000
73A74ASP00.035-0.08520.129-0.009-0.0090.0000.0000.0000.000
74A74ASP-1-0.783-0.76322.2360.0150.0150.0000.0000.0000.000
75A75GLY00.081-0.05217.4670.0270.0270.0000.0000.0000.000
76A76TYR0-0.004-0.04518.1170.0300.0300.0000.0000.0000.000
77A76TYR0-0.0620.09721.9000.0130.0130.0000.0000.0000.000
78A77SER0-0.022-0.10320.7660.0010.0010.0000.0000.0000.000
79A77SER00.0110.09923.506-0.003-0.0030.0000.0000.0000.000
80A78THR00.005-0.05922.1040.0010.0010.0000.0000.0000.000
81A78THR0-0.0230.04620.1130.0040.0040.0000.0000.0000.000
82A79GLN00.149-0.08022.6200.0120.0120.0000.0000.0000.000
83A79GLN0-0.1480.07725.994-0.002-0.0020.0000.0000.0000.000
84A80GLN00.052-0.08425.775-0.013-0.0130.0000.0000.0000.000
85A80GLN0-0.0740.09727.614-0.001-0.0010.0000.0000.0000.000
86A81HIS0-0.048-0.13127.7860.0150.0150.0000.0000.0000.000
87A81HIS10.7801.02326.3610.0950.0950.0000.0000.0000.000
88A82PHE00.166-0.10730.124-0.001-0.0010.0000.0000.0000.000
89A82PHE0-0.0200.13427.2040.0000.0000.0000.0000.0000.000
90A83THR0-0.022-0.10832.2360.0020.0020.0000.0000.0000.000
91A83THR00.0050.11136.2910.0010.0010.0000.0000.0000.000
92A84TYR00.141-0.05734.733-0.006-0.0060.0000.0000.0000.000
93A84TYR0-0.0900.08334.716-0.001-0.0010.0000.0000.0000.000
94A85GLY0-0.044-0.12135.5970.0070.0070.0000.0000.0000.000
95A86GLU00.084-0.01437.149-0.001-0.0010.0000.0000.0000.000
96A86GLU-1-0.972-0.83236.686-0.084-0.0840.0000.0000.0000.000
97A87ASN00.084-0.05036.171-0.008-0.0080.0000.0000.0000.000
98A87ASN0-0.0720.05537.3340.0050.0050.0000.0000.0000.000
99A88ASN00.069-0.05833.659-0.009-0.0090.0000.0000.0000.000
100A88ASN0-0.0750.04333.059-0.001-0.0010.0000.0000.0000.000
101A89ASN00.060-0.11031.770-0.010-0.0100.0000.0000.0000.000
102A89ASN0-0.1840.07231.1060.0080.0080.0000.0000.0000.000
103A90THR00.024-0.06631.1450.0020.0020.0000.0000.0000.000
104A90THR0-0.0490.04630.837-0.003-0.0030.0000.0000.0000.000
105A91ARG00.155-0.03927.458-0.002-0.0020.0000.0000.0000.000
106A91ARG10.8551.05122.5260.3310.3310.0000.0000.0000.000
107A92ILE00.002-0.14125.8100.0130.0130.0000.0000.0000.000
108A92ILE0-0.0310.13224.7990.0010.0010.0000.0000.0000.000
109A93TYR00.027-0.06924.412-0.031-0.0310.0000.0000.0000.000
110A93TYR0-0.1600.02625.416-0.012-0.0120.0000.0000.0000.000
111A94CYS00.108-0.07923.340-0.035-0.0350.0000.0000.0000.000
112A94CYS0-0.1380.10924.5380.0080.0080.0000.0000.0000.000
113A95GLY00.072-0.11324.1830.0220.0220.0000.0000.0000.000
114A96VAL00.0800.00824.371-0.023-0.0230.0000.0000.0000.000
115A96VAL0-0.0900.08926.1390.0010.0010.0000.0000.0000.000
116A97ILE00.135-0.10926.3590.0050.0050.0000.0000.0000.000
117A97ILE0-0.0470.12124.4240.0010.0010.0000.0000.0000.000
118A98ILE0-0.009-0.14427.993-0.001-0.0010.0000.0000.0000.000
119A98ILE0-0.0640.14330.3380.0000.0000.0000.0000.0000.000
120A99ASP00.121-0.11631.6600.0030.0030.0000.0000.0000.000
121A99ASP-1-0.959-0.82134.945-0.084-0.0840.0000.0000.0000.000
122A100ASN00.065-0.07430.3810.0060.0060.0000.0000.0000.000
123A100ASN0-0.0730.09729.956-0.003-0.0030.0000.0000.0000.000
124A101THR00.029-0.09331.4660.0080.0080.0000.0000.0000.000
125A101THR0-0.0230.06734.1590.0040.0040.0000.0000.0000.000
126A102TYR00.051-0.12631.9820.0040.0040.0000.0000.0000.000
127A102TYR0-0.1140.09932.7670.0000.0000.0000.0000.0000.000
128A103LEU00.071-0.07228.281-0.003-0.0030.0000.0000.0000.000
129A103LEU0-0.0420.11925.891-0.002-0.0020.0000.0000.0000.000
130A104TYR00.077-0.08629.2250.0080.0080.0000.0000.0000.000
131A104TYR0-0.0580.08130.2510.0000.0000.0000.0000.0000.000
132A105MET00.084-0.11927.953-0.015-0.0150.0000.0000.0000.000
133A105MET0-0.1040.12827.008-0.002-0.0020.0000.0000.0000.000
134A106GLY00.079-0.09327.7270.0130.0130.0000.0000.0000.000
135A107THR0-0.0110.01328.506-0.018-0.0180.0000.0000.0000.000
136A107THR0-0.0520.07330.2520.0060.0060.0000.0000.0000.000
137A108ASP00.227-0.09031.0300.0000.0000.0000.0000.0000.000
138A108ASP-1-0.924-0.75531.510-0.200-0.2000.0000.0000.0000.000
139A109ASN00.081-0.08233.2010.0030.0030.0000.0000.0000.000
140A109ASN0-0.1350.06136.412-0.005-0.0050.0000.0000.0000.000
141A110GLY00.066-0.07734.3530.0100.0100.0000.0000.0000.000
142A111ILE00.051-0.03932.819-0.015-0.0150.0000.0000.0000.000
143A111ILE0-0.0610.10432.1200.0000.0000.0000.0000.0000.000
144A112LEU0-0.001-0.15532.3980.0130.0130.0000.0000.0000.000
145A112LEU0-0.0540.14330.9560.0010.0010.0000.0000.0000.000
146A113VAL00.096-0.08832.183-0.013-0.0130.0000.0000.0000.000
147A113VAL0-0.0660.12834.2930.0000.0000.0000.0000.0000.000
148A114TYR00.078-0.09331.4940.0100.0100.0000.0000.0000.000
149A114TYR0-0.1620.00229.263-0.003-0.0030.0000.0000.0000.000
150A115ASN00.115-0.06432.021-0.006-0.0060.0000.0000.0000.000
151A115ASN0-0.0950.08134.9080.0020.0020.0000.0000.0000.000
152A116TYR00.088-0.08329.6930.0070.0070.0000.0000.0000.000
153A116TYR0-0.0610.10228.964-0.005-0.0050.0000.0000.0000.000
154A117ARG00.087-0.09931.1490.0050.0050.0000.0000.0000.000
155A117ARG10.7721.02931.1360.0470.0470.0000.0000.0000.000
156A118ALA00.128-0.11133.4530.0080.0080.0000.0000.0000.000
157A118ALA0-0.1010.10436.777-0.001-0.0010.0000.0000.0000.000
158A119ASP00.034-0.08433.4730.0030.0030.0000.0000.0000.000
159A119ASP-1-0.803-0.73033.185-0.066-0.0660.0000.0000.0000.000
160A120ARG00.044-0.16034.4280.0020.0020.0000.0000.0000.000
161A120ARG10.8511.08337.7890.0580.0580.0000.0000.0000.000
162A121TYR00.099-0.07635.582-0.003-0.0030.0000.0000.0000.000
163A121TYR0-0.1310.07831.518-0.003-0.0030.0000.0000.0000.000
164A122GLU00.055-0.12736.6090.0050.0050.0000.0000.0000.000
165A122GLU-1-0.970-0.82137.781-0.066-0.0660.0000.0000.0000.000
166A123GLN00.055-0.13038.409-0.004-0.0040.0000.0000.0000.000
167A123GLN0-0.0460.11437.022-0.002-0.0020.0000.0000.0000.000
168A124PRO00.006-0.09838.2550.0060.0060.0000.0000.0000.000
169A125GLU00.1680.00141.399-0.004-0.0040.0000.0000.0000.000
170A125GLU-1-1.038-0.86345.778-0.070-0.0700.0000.0000.0000.000
171A126THR0-0.019-0.11241.5170.0020.0020.0000.0000.0000.000
172A126THR0-0.0160.06740.6250.0000.0000.0000.0000.0000.000
173A127ASP00.071-0.08241.781-0.002-0.0020.0000.0000.0000.000
174A127ASP-1-1.030-0.81842.619-0.101-0.1010.0000.0000.0000.000
175A128PHE00.018-0.11937.7700.0010.0010.0000.0000.0000.000
176A128PHE0-0.0880.07036.893-0.001-0.0010.0000.0000.0000.000
177A129PRO0-0.016-0.09436.0190.0020.0020.0000.0000.0000.000
178A130THR00.0630.00136.240-0.004-0.0040.0000.0000.0000.000
179A130THR0-0.0450.06236.6100.0030.0030.0000.0000.0000.000
180A131ASP00.031-0.09032.618-0.002-0.0020.0000.0000.0000.000
181A131ASP-1-0.999-0.85432.818-0.175-0.1750.0000.0000.0000.000
182A132VAL00.166-0.10531.178-0.008-0.0080.0000.0000.0000.000
183A132VAL0-0.1050.12229.5560.0000.0000.0000.0000.0000.000
184A133ARG00.026-0.14727.303-0.004-0.0040.0000.0000.0000.000
185A133ARG10.8821.09326.6990.2560.2560.0000.0000.0000.000
186A134THR00.141-0.08425.659-0.023-0.0230.0000.0000.0000.000
187A134THR0-0.0700.10725.503-0.010-0.0100.0000.0000.0000.000
188A135MET00.032-0.10926.1560.0170.0170.0000.0000.0000.000
189A135MET0-0.1280.11127.2460.0070.0070.0000.0000.0000.000
190A136ALA00.108-0.11026.253-0.019-0.0190.0000.0000.0000.000
191A136ALA0-0.0870.12826.8140.0000.0000.0000.0000.0000.000
192A137LEU00.124-0.12027.9510.0120.0120.0000.0000.0000.000
193A137LEU0-0.0850.14529.088-0.002-0.0020.0000.0000.0000.000
194A138GLN00.092-0.14829.529-0.010-0.0100.0000.0000.0000.000
195A138GLN0-0.1160.12131.941-0.002-0.0020.0000.0000.0000.000
196A139GLY0-0.074-0.11732.2780.0080.0080.0000.0000.0000.000
197A140ASP00.1500.01333.878-0.006-0.0060.0000.0000.0000.000
198A140ASP-1-0.962-0.82537.145-0.087-0.0870.0000.0000.0000.000
199A141THR00.002-0.11435.3260.0040.0040.0000.0000.0000.000
200A141THR0-0.0660.06435.7440.0020.0020.0000.0000.0000.000
201A142LEU00.151-0.10832.617-0.007-0.0070.0000.0000.0000.000
202A142LEU0-0.1460.11630.0920.0010.0010.0000.0000.0000.000
203A143TRP00.096-0.10331.9180.0100.0100.0000.0000.0000.000
204A143TRP0-0.1210.07330.930-0.002-0.0020.0000.0000.0000.000
205A144LEU00.040-0.13031.132-0.012-0.0120.0000.0000.0000.000
206A144LEU0-0.0670.11231.8620.0010.0010.0000.0000.0000.000
207A145GLY00.053-0.09030.3250.0080.0080.0000.0000.0000.000
208A146ALA00.131-0.01330.507-0.014-0.0140.0000.0000.0000.000
209A146ALA0-0.0610.13833.7230.0030.0030.0000.0000.0000.000
210A147LEU00.039-0.12232.468-0.004-0.0040.0000.0000.0000.000
211A147LEU0-0.0290.13530.615-0.002-0.0020.0000.0000.0000.000
212A148ASN00.068-0.06033.267-0.001-0.0010.0000.0000.0000.000
213A148ASN0-0.1250.08437.360-0.003-0.0030.0000.0000.0000.000
214A149GLY00.056-0.10235.3110.0120.0120.0000.0000.0000.000
215A150LEU00.1840.02534.505-0.011-0.0110.0000.0000.0000.000
216A150LEU0-0.1290.10132.4970.0010.0010.0000.0000.0000.000
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218A151TYR0-0.0470.11235.7120.0010.0010.0000.0000.0000.000
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