FMODB

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

Last updated: 2024-07-23

All entries: 37450

Number of unique PDB entries: 7783

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FMODB ID: KG7M3

Calculation Name: 2JH2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JH2

Chain ID: A

ChEMBL ID:

UniProt ID: Q0TR53

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:


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 133
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -1055709.446438
FMO2-HF: Nuclear repulsion 1007019.741137
FMO2-HF: Total energy -48689.705301
FMO2-MP2: Total energy -48834.83722


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:7:GLU)


Summations of interaction energy for fragment #1(A:7:GLU)
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.
181.105184.50.148-1.351-2.1930.004
Interaction energy analysis for fragmet #1(A:7:GLU)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : -1 / q_Mulliken : -0.986 / q_NPA : -0.998
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].
3A9THR0-0.009-0.0053.148-0.7061.1710.069-0.741-1.2060.001
4A10GLY00.0650.0295.586-0.726-0.7260.0000.0000.0000.000
5A11SER0-0.033-0.0189.1410.2760.2760.0000.0000.0000.000
6A12VAL00.0220.01312.721-0.263-0.2630.0000.0000.0000.000
7A13SER0-0.032-0.00616.1980.1120.1120.0000.0000.0000.000
8A14LEU0-0.039-0.02519.063-0.157-0.1570.0000.0000.0000.000
9A15GLU-1-0.957-0.97922.48710.60910.6090.0000.0000.0000.000
10A16ALA00.1040.03625.859-0.135-0.1350.0000.0000.0000.000
11A17LEU00.0070.01029.4440.0940.0940.0000.0000.0000.000
12A18GLU-1-0.879-0.93130.36610.09810.0980.0000.0000.0000.000
13A19GLU-1-0.942-0.96233.1707.8197.8190.0000.0000.0000.000
14A20VAL00.0070.01536.1870.0440.0440.0000.0000.0000.000
15A21GLN0-0.055-0.04238.456-0.052-0.0520.0000.0000.0000.000
16A22VAL00.009-0.00241.3390.0880.0880.0000.0000.0000.000
17A23GLY00.0020.00842.436-0.163-0.1630.0000.0000.0000.000
18A24GLU-1-0.932-0.95439.7407.4767.4760.0000.0000.0000.000
19A25ASN00.008-0.01037.247-0.048-0.0480.0000.0000.0000.000
20A26LEU00.0250.01631.9440.0220.0220.0000.0000.0000.000
21A27GLU-1-0.891-0.94231.7259.0809.0800.0000.0000.0000.000
22A28VAL0-0.029-0.01726.4430.0900.0900.0000.0000.0000.000
23A29GLY00.0550.03626.5310.0930.0930.0000.0000.0000.000
24A30VAL0-0.056-0.04120.6710.3200.3200.0000.0000.0000.000
25A31GLY00.0350.01219.997-0.273-0.2730.0000.0000.0000.000
26A32ILE00.0250.03813.6440.4490.4490.0000.0000.0000.000
27A33ASP-1-0.857-0.92515.30316.32716.3270.0000.0000.0000.000
28A34GLU-1-0.882-0.9529.03327.06027.0600.0000.0000.0000.000
29A35LEU0-0.012-0.0118.739-0.225-0.2250.0000.0000.0000.000
30A36VAL0-0.0020.0175.004-0.115-0.1150.0000.0000.0000.000
31A37ASN0-0.096-0.0722.834-7.922-6.4040.079-0.610-0.9870.003
32A38ALA0-0.012-0.0056.5940.0880.0880.0000.0000.0000.000
33A39GLU-1-0.872-0.9359.14518.85018.8500.0000.0000.0000.000
34A40ALA00.0030.00912.866-0.041-0.0410.0000.0000.0000.000
35A41PHE0-0.010-0.00314.558-0.798-0.7980.0000.0000.0000.000
36A42ALA0-0.030-0.02116.547-1.088-1.0880.0000.0000.0000.000
37A43TYR0-0.011-0.02716.0791.1491.1490.0000.0000.0000.000
38A44ASP-1-0.803-0.87417.14913.08613.0860.0000.0000.0000.000
39A45PHE00.0610.03217.4640.7850.7850.0000.0000.0000.000
40A46THR0-0.031-0.03319.556-0.701-0.7010.0000.0000.0000.000
41A47LEU00.0570.05022.0290.3890.3890.0000.0000.0000.000
42A48ASN0-0.068-0.05622.835-0.573-0.5730.0000.0000.0000.000
43A49TYR00.002-0.00426.5860.0490.0490.0000.0000.0000.000
44A50ASP-1-0.782-0.89229.8598.4038.4030.0000.0000.0000.000
45A51GLU-1-0.840-0.93233.1188.4558.4550.0000.0000.0000.000
46A52ASN0-0.166-0.07935.483-0.427-0.4270.0000.0000.0000.000
47A53ALA0-0.037-0.01035.857-0.215-0.2150.0000.0000.0000.000
48A54PHE00.010-0.00733.406-0.042-0.0420.0000.0000.0000.000
49A55GLU-1-0.881-0.93035.9587.5777.5770.0000.0000.0000.000
50A56TYR0-0.036-0.03130.9490.1980.1980.0000.0000.0000.000
51A57VAL0-0.036-0.01034.445-0.211-0.2110.0000.0000.0000.000
52A58GLU-1-0.978-1.00034.2278.1258.1250.0000.0000.0000.000
53A59ALA0-0.006-0.01628.8810.2180.2180.0000.0000.0000.000
54A60ILE0-0.0180.00730.085-0.170-0.1700.0000.0000.0000.000
55A61SER0-0.003-0.02728.0190.3100.3100.0000.0000.0000.000
56A62ASP-1-0.792-0.89427.9119.8069.8060.0000.0000.0000.000
57A63ASP-1-0.913-0.95228.9039.8709.8700.0000.0000.0000.000
58A64GLY0-0.067-0.02028.296-0.084-0.0840.0000.0000.0000.000
59A65VAL0-0.037-0.02523.6560.3170.3170.0000.0000.0000.000
60A66PHE0-0.038-0.00825.605-0.585-0.5850.0000.0000.0000.000
61A67VAL00.0550.02425.3930.5090.5090.0000.0000.0000.000
62A68ASN0-0.081-0.03626.585-0.332-0.3320.0000.0000.0000.000
63A69ALA00.0660.03826.6600.4200.4200.0000.0000.0000.000
64A70LYS10.8580.92428.147-9.743-9.7430.0000.0000.0000.000
65A71LYS10.8870.93728.772-7.982-7.9820.0000.0000.0000.000
66A72ILE0-0.100-0.04826.618-0.150-0.1500.0000.0000.0000.000
67A73GLU-1-0.891-0.94629.6949.4229.4220.0000.0000.0000.000
68A74ASP-1-0.834-0.90931.9438.3218.3210.0000.0000.0000.000
69A75GLY00.1030.06931.7770.0170.0170.0000.0000.0000.000
70A76LYS10.8280.92025.785-10.226-10.2260.0000.0000.0000.000
71A77VAL00.007-0.00527.241-0.290-0.2900.0000.0000.0000.000
72A78ARG10.7050.83518.133-13.527-13.5270.0000.0000.0000.000
73A79VAL0-0.015-0.01823.249-0.552-0.5520.0000.0000.0000.000
74A80LEU0-0.0190.00421.6230.6080.6080.0000.0000.0000.000
75A81VAL00.0490.01521.214-0.506-0.5060.0000.0000.0000.000
76A82SER0-0.030-0.01420.8250.5620.5620.0000.0000.0000.000
77A83SER00.0420.01021.344-0.760-0.7600.0000.0000.0000.000
78A84LEU0-0.045-0.02923.051-0.249-0.2490.0000.0000.0000.000
79A85THR0-0.033-0.01925.468-0.290-0.2900.0000.0000.0000.000
80A86GLY0-0.041-0.00923.184-0.233-0.2330.0000.0000.0000.000
81A87GLU-1-0.937-0.96721.71113.39913.3990.0000.0000.0000.000
82A88PRO00.0060.01016.995-0.154-0.1540.0000.0000.0000.000
83A89LEU0-0.049-0.02317.821-0.791-0.7910.0000.0000.0000.000
84A90PRO0-0.0050.01917.6610.9550.9550.0000.0000.0000.000
85A91ALA00.005-0.00815.5390.1550.1550.0000.0000.0000.000
86A92LYS10.7230.83215.976-17.503-17.5030.0000.0000.0000.000
87A93GLU-1-0.942-0.96619.47412.08012.0800.0000.0000.0000.000
88A94VAL0-0.035-0.00421.6690.4640.4640.0000.0000.0000.000
89A95LEU0-0.0160.00618.951-0.299-0.2990.0000.0000.0000.000
90A96ALA0-0.015-0.02223.517-0.388-0.3880.0000.0000.0000.000
91A97LYS10.8180.90925.618-9.551-9.5510.0000.0000.0000.000
92A98VAL0-0.045-0.02526.848-0.136-0.1360.0000.0000.0000.000
93A99VAL00.0040.00529.547-0.004-0.0040.0000.0000.0000.000
94A100LEU0-0.013-0.01030.250-0.051-0.0510.0000.0000.0000.000
95A101ARG10.8300.92934.327-7.457-7.4570.0000.0000.0000.000
96A102ALA00.0140.01137.8920.0590.0590.0000.0000.0000.000
97A103GLU-1-0.891-0.95238.8406.9096.9090.0000.0000.0000.000
98A104ALA0-0.058-0.03340.604-0.237-0.2370.0000.0000.0000.000
99A105LYS10.8400.92340.448-6.913-6.9130.0000.0000.0000.000
100A106ALA00.0030.00337.303-0.056-0.0560.0000.0000.0000.000
101A107GLU-1-0.890-0.94437.7507.5997.5990.0000.0000.0000.000
102A108GLY0-0.033-0.02733.5180.0510.0510.0000.0000.0000.000
103A109SER0-0.030-0.00332.5360.2940.2940.0000.0000.0000.000
104A110ASN0-0.045-0.04925.9040.1850.1850.0000.0000.0000.000
105A111LEU00.0090.01427.105-0.150-0.1500.0000.0000.0000.000
106A112SER00.0450.01722.5840.3360.3360.0000.0000.0000.000
107A113VAL0-0.0060.01118.908-0.283-0.2830.0000.0000.0000.000
108A114THR00.0340.00518.1430.6080.6080.0000.0000.0000.000
109A115ASN0-0.049-0.02216.707-0.432-0.4320.0000.0000.0000.000
110A116SER00.0470.02515.097-0.612-0.6120.0000.0000.0000.000
111A117SER0-0.026-0.00312.7581.1821.1820.0000.0000.0000.000
112A118VAL00.0520.02311.064-1.105-1.1050.0000.0000.0000.000
113A119GLY0-0.0080.00212.3140.9390.9390.0000.0000.0000.000
114A120ASP-1-0.716-0.8529.57323.69523.6950.0000.0000.0000.000
115A121GLY00.0180.00912.929-1.090-1.0900.0000.0000.0000.000
116A122GLU-1-1.022-1.00710.73323.11723.1170.0000.0000.0000.000
117A123GLY0-0.053-0.02213.929-0.708-0.7080.0000.0000.0000.000
118A124LEU0-0.085-0.0408.746-0.271-0.2710.0000.0000.0000.000
119A125VAL00.007-0.00411.0470.3460.3460.0000.0000.0000.000
120A126HIS10.8110.8816.613-26.767-26.7670.0000.0000.0000.000
121A127GLU-1-0.932-0.9639.23618.19818.1980.0000.0000.0000.000
122A128ILE0-0.044-0.0158.6392.2332.2330.0000.0000.0000.000
123A129ALA0-0.031-0.01410.610-1.385-1.3850.0000.0000.0000.000
124A130GLY00.0420.01812.364-0.508-0.5080.0000.0000.0000.000
125A131THR0-0.049-0.02516.1270.2510.2510.0000.0000.0000.000
126A132GLU-1-0.897-0.94518.97811.92811.9280.0000.0000.0000.000
127A133LYS10.8080.90122.784-10.199-10.1990.0000.0000.0000.000
128A134THR00.0060.01126.075-0.136-0.1360.0000.0000.0000.000
129A135VAL0-0.038-0.01929.7380.0690.0690.0000.0000.0000.000
130A136ASN0-0.041-0.02232.7920.0250.0250.0000.0000.0000.000
131A137ILE00.0020.01436.399-0.006-0.0060.0000.0000.0000.000
132A138ILE00.0120.00039.179-0.200-0.2000.0000.0000.0000.000
133A139GLU-1-0.978-0.98842.5486.3896.3890.0000.0000.0000.000