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: YVQV2

Calculation Name: 3H8K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H8K

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UKV5

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 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 164
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -1636343.230619
FMO2-HF: Nuclear repulsion 1570137.122891
FMO2-HF: Total energy -66206.107728
FMO2-MP2: Total energy -66393.73635


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:2:ALA)


Summations of interaction energy for fragment #1(A:2:ALA)
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.
-1.5471.3264.474-2.625-4.722-0.002
Interaction energy analysis for fragmet #1(A:2:ALA)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.015
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].
3A4THR00.012-0.0143.452-2.472-0.7040.016-1.019-0.7650.003
4A5ALA00.0670.0576.064-0.036-0.0360.0000.0000.0000.000
5A6LEU00.0230.0112.236-0.466-0.8633.166-0.749-2.020-0.005
6A7LYS10.8920.9422.3731.7853.0751.292-0.816-1.7660.000
7A8ARG10.8200.8994.4290.5190.6020.000-0.017-0.0660.000
8A9LEU00.0360.0237.1170.1030.1030.0000.0000.0000.000
9A10MET0-0.0100.0015.050-0.137-0.0080.000-0.024-0.1050.000
10A11ALA0-0.082-0.0357.9600.1000.1000.0000.0000.0000.000
11A12GLU-1-0.749-0.85910.001-0.272-0.2720.0000.0000.0000.000
12A13TYR00.0420.03111.2910.0460.0460.0000.0000.0000.000
13A14LYS10.9540.97911.8890.4380.4380.0000.0000.0000.000
14A15GLN0-0.025-0.01813.6900.0440.0440.0000.0000.0000.000
15A16LEU00.0420.02215.5590.0240.0240.0000.0000.0000.000
16A17THR0-0.036-0.01815.6600.0190.0190.0000.0000.0000.000
17A18LEU0-0.106-0.04317.8160.0170.0170.0000.0000.0000.000
18A19ASN0-0.062-0.03519.6190.0250.0250.0000.0000.0000.000
19A20PRO00.0070.01021.780-0.001-0.0010.0000.0000.0000.000
20A21PRO0-0.0170.00421.3710.0090.0090.0000.0000.0000.000
21A22GLU-1-0.876-0.95124.367-0.085-0.0850.0000.0000.0000.000
22A23GLY0-0.0170.00527.8510.0010.0010.0000.0000.0000.000
23A24ILE0-0.040-0.02722.2200.0010.0010.0000.0000.0000.000
24A25VAL00.0070.01021.825-0.007-0.0070.0000.0000.0000.000
25A26ALA0-0.006-0.01318.3380.0060.0060.0000.0000.0000.000
26A27GLY00.0230.00415.260-0.017-0.0170.0000.0000.0000.000
27A28PRO0-0.043-0.01111.6350.0220.0220.0000.0000.0000.000
28A29MET0-0.0110.01214.2510.0150.0150.0000.0000.0000.000
29A30ASN00.002-0.02014.914-0.008-0.0080.0000.0000.0000.000
30A31GLU-1-0.894-0.94710.566-0.352-0.3520.0000.0000.0000.000
31A32GLU-1-0.975-0.9719.452-0.132-0.1320.0000.0000.0000.000
32A33ASN0-0.023-0.03310.0240.0170.0170.0000.0000.0000.000
33A34PHE00.0360.0067.289-0.032-0.0320.0000.0000.0000.000
34A35PHE0-0.054-0.0226.989-0.050-0.0500.0000.0000.0000.000
35A36GLU-1-0.833-0.88911.189-0.072-0.0720.0000.0000.0000.000
36A37TRP0-0.055-0.03011.178-0.006-0.0060.0000.0000.0000.000
37A38GLU-1-0.899-0.94216.092-0.077-0.0770.0000.0000.0000.000
38A39ALA0-0.031-0.03019.400-0.015-0.0150.0000.0000.0000.000
39A40LEU0-0.002-0.00421.5020.0130.0130.0000.0000.0000.000
40A41ILE00.0060.00524.837-0.007-0.0070.0000.0000.0000.000
41A42MET0-0.0120.00327.1270.0060.0060.0000.0000.0000.000
42A43GLY0-0.024-0.00330.730-0.002-0.0020.0000.0000.0000.000
43A44PRO00.013-0.00132.3840.0010.0010.0000.0000.0000.000
44A45GLU-1-0.902-0.94934.552-0.052-0.0520.0000.0000.0000.000
45A46ASP-1-0.909-0.94337.905-0.048-0.0480.0000.0000.0000.000
46A47THR0-0.052-0.03236.8010.0010.0010.0000.0000.0000.000
47A48CYS0-0.047-0.03339.1910.0010.0010.0000.0000.0000.000
48A49PHE0-0.023-0.02535.4700.0020.0020.0000.0000.0000.000
49A50GLU-1-0.891-0.92036.146-0.047-0.0470.0000.0000.0000.000
50A51PHE0-0.007-0.03135.4850.0030.0030.0000.0000.0000.000
51A52GLY0-0.0020.01134.8920.0010.0010.0000.0000.0000.000
52A53VAL0-0.011-0.00929.628-0.005-0.0050.0000.0000.0000.000
53A54PHE00.021-0.01129.2710.0040.0040.0000.0000.0000.000
54A55PRO00.0090.00225.856-0.006-0.0060.0000.0000.0000.000
55A56ALA00.0180.00223.4600.0070.0070.0000.0000.0000.000
56A57ILE0-0.0150.00419.457-0.006-0.0060.0000.0000.0000.000
57A58LEU0-0.011-0.02117.0930.0040.0040.0000.0000.0000.000
58A59SER0-0.038-0.03415.850-0.009-0.0090.0000.0000.0000.000
59A60PHE0-0.029-0.02411.894-0.001-0.0010.0000.0000.0000.000
60A61PRO0-0.0090.01213.2160.0170.0170.0000.0000.0000.000
61A62LEU00.006-0.0188.320-0.046-0.0460.0000.0000.0000.000
62A63ASP-1-0.849-0.9149.760-0.196-0.1960.0000.0000.0000.000
63A64TYR0-0.0400.0059.861-0.005-0.0050.0000.0000.0000.000
64A65PRO0-0.052-0.0499.748-0.106-0.1060.0000.0000.0000.000
65A66LEU0-0.016-0.03212.9290.0340.0340.0000.0000.0000.000
66A67SER0-0.033-0.02714.8550.0340.0340.0000.0000.0000.000
67A68PRO0-0.0100.00715.465-0.034-0.0340.0000.0000.0000.000
68A69PRO0-0.001-0.00715.6300.0060.0060.0000.0000.0000.000
69A70LYS10.9300.96817.1230.0700.0700.0000.0000.0000.000
70A71MET00.0430.02619.503-0.013-0.0130.0000.0000.0000.000
71A72ARG10.8870.94921.9420.0620.0620.0000.0000.0000.000
72A73PHE00.0590.02624.658-0.005-0.0050.0000.0000.0000.000
73A74THR0-0.067-0.04325.4130.0060.0060.0000.0000.0000.000
74A75CYS0-0.0220.01828.2060.0030.0030.0000.0000.0000.000
75A76GLU-1-0.818-0.89731.418-0.033-0.0330.0000.0000.0000.000
76A77MET00.0090.00330.747-0.002-0.0020.0000.0000.0000.000
77A78PHE0-0.010-0.01634.6580.0030.0030.0000.0000.0000.000
78A79HIS00.0460.00634.0540.0010.0010.0000.0000.0000.000
79A80PRO0-0.0130.00235.6340.0010.0010.0000.0000.0000.000
80A81ASN00.0620.01731.4550.0050.0050.0000.0000.0000.000
81A82ILE0-0.047-0.01729.942-0.004-0.0040.0000.0000.0000.000
82A83TYR00.0400.00830.2400.0060.0060.0000.0000.0000.000
83A84PRO00.013-0.00432.496-0.002-0.0020.0000.0000.0000.000
84A85ASP-1-0.837-0.89830.004-0.038-0.0380.0000.0000.0000.000
85A86GLY00.0420.01629.211-0.002-0.0020.0000.0000.0000.000
86A87ARG10.7460.86925.8480.0340.0340.0000.0000.0000.000
87A88VAL00.0360.02125.3070.0040.0040.0000.0000.0000.000
88A89CYS0-0.111-0.05226.173-0.001-0.0010.0000.0000.0000.000
89A90ILE00.1030.05825.3560.0030.0030.0000.0000.0000.000
90A91SER00.0270.00426.558-0.004-0.0040.0000.0000.0000.000
91A92ILE00.0020.01422.518-0.002-0.0020.0000.0000.0000.000
92A93LEU0-0.044-0.04020.857-0.015-0.0150.0000.0000.0000.000
93A94HIS0-0.031-0.00422.763-0.001-0.0010.0000.0000.0000.000
94A95ALA00.019-0.00221.436-0.006-0.0060.0000.0000.0000.000
95A96PRO0-0.013-0.01622.0920.0090.0090.0000.0000.0000.000
96A97GLY00.0150.00524.9190.0030.0030.0000.0000.0000.000
97A98ASP-1-0.974-0.97327.548-0.025-0.0250.0000.0000.0000.000
98A99ASP-1-0.867-0.95730.387-0.019-0.0190.0000.0000.0000.000
99A100PRO0-0.079-0.05030.878-0.004-0.0040.0000.0000.0000.000
100A101MET0-0.038-0.00929.104-0.002-0.0020.0000.0000.0000.000
101A102GLY0-0.057-0.01532.742-0.001-0.0010.0000.0000.0000.000
102A103TYR00.0290.02327.854-0.003-0.0030.0000.0000.0000.000
103A104GLU-1-0.839-0.94633.479-0.049-0.0490.0000.0000.0000.000
104A105SER0-0.081-0.03735.1770.0030.0030.0000.0000.0000.000
105A106SER0-0.068-0.03833.203-0.001-0.0010.0000.0000.0000.000
106A107ALA00.0100.02830.818-0.003-0.0030.0000.0000.0000.000
107A108GLU-1-0.871-0.93925.442-0.098-0.0980.0000.0000.0000.000
108A109ARG10.8860.97124.9800.0520.0520.0000.0000.0000.000
109A110TRP00.0200.01315.488-0.006-0.0060.0000.0000.0000.000
110A111SER00.011-0.01220.1470.0040.0040.0000.0000.0000.000
111A112PRO00.0110.00415.286-0.009-0.0090.0000.0000.0000.000
112A113VAL0-0.0190.00616.503-0.029-0.0290.0000.0000.0000.000
113A114GLN0-0.019-0.00419.172-0.012-0.0120.0000.0000.0000.000
114A115SER00.005-0.00916.148-0.020-0.0200.0000.0000.0000.000
115A116VAL00.0610.01914.5230.0250.0250.0000.0000.0000.000
116A117GLU-1-0.930-0.96417.305-0.158-0.1580.0000.0000.0000.000
117A118LYS10.8810.94319.7960.1840.1840.0000.0000.0000.000
118A119ILE0-0.0060.00718.0470.0130.0130.0000.0000.0000.000
119A120LEU00.007-0.00619.9550.0130.0130.0000.0000.0000.000
120A121LEU00.0220.01623.1950.0100.0100.0000.0000.0000.000
121A122SER0-0.0020.00825.0450.0120.0120.0000.0000.0000.000
122A123VAL00.007-0.00725.0020.0080.0080.0000.0000.0000.000
123A124VAL00.004-0.00427.1950.0070.0070.0000.0000.0000.000
124A125SER00.010-0.01529.3480.0050.0050.0000.0000.0000.000
125A126MET0-0.0290.00630.0350.0050.0050.0000.0000.0000.000
126A127LEU0-0.061-0.02730.6280.0060.0060.0000.0000.0000.000
127A128ALA00.0130.00733.5350.0040.0040.0000.0000.0000.000
128A129GLU-1-0.966-0.97434.480-0.058-0.0580.0000.0000.0000.000
129A130PRO0-0.021-0.03135.9780.0000.0000.0000.0000.0000.000
130A131ASN0-0.0410.01133.6180.0060.0060.0000.0000.0000.000
131A132ASP-1-0.880-0.94535.266-0.038-0.0380.0000.0000.0000.000
132A133GLU-1-0.841-0.92330.672-0.061-0.0610.0000.0000.0000.000
133A134SER0-0.010-0.03331.8380.0020.0020.0000.0000.0000.000
134A135GLY0-0.0180.01434.3310.0020.0020.0000.0000.0000.000
135A136ALA0-0.029-0.00332.7490.0030.0030.0000.0000.0000.000
136A137ASN0-0.0260.00034.6970.0050.0050.0000.0000.0000.000
137A138VAL00.0860.02237.2020.0000.0000.0000.0000.0000.000
138A139ASP-1-0.878-0.93340.520-0.022-0.0220.0000.0000.0000.000
139A140ALA00.0010.00538.5870.0000.0000.0000.0000.0000.000
140A141SER0-0.018-0.03238.866-0.001-0.0010.0000.0000.0000.000
141A142LYS10.7890.88241.0020.0240.0240.0000.0000.0000.000
142A143MET00.0110.02743.8700.0000.0000.0000.0000.0000.000
143A144TRP00.0280.02940.9550.0010.0010.0000.0000.0000.000
144A145ARG10.7850.86543.6040.0250.0250.0000.0000.0000.000
145A146ASP-1-0.834-0.88845.950-0.022-0.0220.0000.0000.0000.000
146A147ASP-1-0.887-0.94147.760-0.024-0.0240.0000.0000.0000.000
147A148ARG10.8990.96244.2550.0340.0340.0000.0000.0000.000
148A149GLU-1-0.790-0.91046.201-0.031-0.0310.0000.0000.0000.000
149A150GLN0-0.073-0.03447.3860.0000.0000.0000.0000.0000.000
150A151PHE00.0250.00238.4660.0000.0000.0000.0000.0000.000
151A152TYR00.008-0.00742.953-0.002-0.0020.0000.0000.0000.000
152A153LYS10.7740.88443.9320.0280.0280.0000.0000.0000.000
153A154ILE00.0190.00841.2080.0000.0000.0000.0000.0000.000
154A155ALA00.0290.02639.661-0.001-0.0010.0000.0000.0000.000
155A156LYS10.9190.95539.7450.0380.0380.0000.0000.0000.000
156A157GLN0-0.017-0.01141.5140.0000.0000.0000.0000.0000.000
157A158ILE0-0.036-0.00636.0130.0000.0000.0000.0000.0000.000
158A159VAL00.0340.02336.912-0.002-0.0020.0000.0000.0000.000
159A160GLN0-0.017-0.00837.6540.0000.0000.0000.0000.0000.000
160A161LYS10.7880.87537.8360.0330.0330.0000.0000.0000.000
161A162SER0-0.085-0.03233.373-0.001-0.0010.0000.0000.0000.000
162A163LEU00.0020.00634.270-0.002-0.0020.0000.0000.0000.000
163A164GLY0-0.040-0.00936.6830.0010.0010.0000.0000.0000.000
164A165LEU0-0.083-0.03638.3810.0040.0040.0000.0000.0000.000