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: KGQ63

Calculation Name: 1B34-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B34

Chain ID: A

ChEMBL ID:

UniProt ID: P62314

Base Structure: X-ray

Registration Date: 2023-09-23

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 80
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -515475.666609
FMO2-HF: Nuclear repulsion 483859.863101
FMO2-HF: Total energy -31615.803508
FMO2-MP2: Total energy -31707.842002


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:LYS)


Summations of interaction energy for fragment #1(A:2:LYS)
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.
43.67147.811.201-1.913-3.4270.007
Interaction energy analysis for fragmet #1(A:2:LYS)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 1 / q_Mulliken : 0.977 / q_NPA : 0.974
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].
3A4VAL00.0580.0292.7581.6854.2511.105-1.474-2.1970.006
4A5ARG10.9420.9653.20132.80634.1870.097-0.392-1.0860.001
5A6PHE00.0130.0154.6051.5161.708-0.001-0.047-0.1440.000
6A7LEU00.0290.0046.6242.2062.2060.0000.0000.0000.000
7A8MET0-0.058-0.0316.4721.6831.6830.0000.0000.0000.000
8A9LYS10.8340.9257.61328.05828.0580.0000.0000.0000.000
9A10LEU0-0.0060.01910.7390.9490.9490.0000.0000.0000.000
10A11SER0-0.026-0.01313.4940.8350.8350.0000.0000.0000.000
11A12HIS00.014-0.01516.1130.4530.4530.0000.0000.0000.000
12A13GLU-1-0.844-0.91015.893-14.390-14.3900.0000.0000.0000.000
13A14THR0-0.028-0.01318.7930.1150.1150.0000.0000.0000.000
14A15VAL00.0050.01416.553-0.402-0.4020.0000.0000.0000.000
15A16THR0-0.013-0.01119.9550.9050.9050.0000.0000.0000.000
16A17ILE00.0050.01616.653-0.535-0.5350.0000.0000.0000.000
17A18GLU-1-0.818-0.86519.057-11.546-11.5460.0000.0000.0000.000
18A19LEU00.0080.00219.005-0.640-0.6400.0000.0000.0000.000
19A20LYS10.8770.92215.50315.40515.4050.0000.0000.0000.000
20A21ASN00.0040.02821.497-0.028-0.0280.0000.0000.0000.000
21A22GLY00.0460.03123.9030.4230.4230.0000.0000.0000.000
22A23THR0-0.053-0.03324.7970.3400.3400.0000.0000.0000.000
23A24GLN00.0260.02023.643-0.226-0.2260.0000.0000.0000.000
24A25VAL00.0150.00422.0030.4820.4820.0000.0000.0000.000
25A26HIS0-0.021-0.00922.302-0.313-0.3130.0000.0000.0000.000
26A27GLY00.0740.03323.0070.4200.4200.0000.0000.0000.000
27A28THR0-0.038-0.00821.507-0.328-0.3280.0000.0000.0000.000
28A29ILE0-0.004-0.00414.9330.3030.3030.0000.0000.0000.000
29A30THR0-0.080-0.05518.8880.2940.2940.0000.0000.0000.000
30A31GLY00.0490.01215.600-0.092-0.0920.0000.0000.0000.000
31A32VAL0-0.023-0.00610.6770.2800.2800.0000.0000.0000.000
32A33ASP-1-0.748-0.83611.402-16.573-16.5730.0000.0000.0000.000
33A34VAL00.0430.0036.477-0.880-0.8800.0000.0000.0000.000
34A35SER0-0.079-0.0547.731-1.101-1.1010.0000.0000.0000.000
35A36MET0-0.037-0.0328.233-0.134-0.1340.0000.0000.0000.000
36A37ASN0-0.032-0.02610.6490.8510.8510.0000.0000.0000.000
37A38THR0-0.022-0.00713.870-0.699-0.6990.0000.0000.0000.000
38A39HIS00.0270.03815.8121.0991.0990.0000.0000.0000.000
39A40LEU00.0040.01018.922-0.349-0.3490.0000.0000.0000.000
40A41LYS10.9290.96021.53611.82111.8210.0000.0000.0000.000
41A42ALA0-0.007-0.00724.845-0.213-0.2130.0000.0000.0000.000
42A43VAL0-0.0190.00024.575-0.244-0.2440.0000.0000.0000.000
43A44LYS10.9841.00226.7449.8339.8330.0000.0000.0000.000
44A45MET0-0.005-0.00326.727-0.450-0.4500.0000.0000.0000.000
45A46THR00.002-0.00627.5100.4530.4530.0000.0000.0000.000
46A47LEU00.0280.01128.233-0.291-0.2910.0000.0000.0000.000
47A48LYS10.8590.89927.19710.44010.4400.0000.0000.0000.000
48A49ASN0-0.025-0.01530.9540.0260.0260.0000.0000.0000.000
49A50ARG10.9530.98433.7668.2678.2670.0000.0000.0000.000
50A51GLU-1-0.891-0.93434.224-7.602-7.6020.0000.0000.0000.000
51A52PRO0-0.087-0.04531.869-0.147-0.1470.0000.0000.0000.000
52A53VAL00.0350.01430.9610.2000.2000.0000.0000.0000.000
53A54GLN00.0140.00430.550-0.529-0.5290.0000.0000.0000.000
54A55LEU0-0.016-0.01527.9310.1590.1590.0000.0000.0000.000
55A56GLU-1-0.896-0.93829.330-8.659-8.6590.0000.0000.0000.000
56A57THR0-0.030-0.02925.246-0.292-0.2920.0000.0000.0000.000
57A58LEU0-0.0130.00523.2990.2310.2310.0000.0000.0000.000
58A59SER0-0.030-0.02319.779-0.400-0.4000.0000.0000.0000.000
59A60ILE00.0070.00718.0970.3660.3660.0000.0000.0000.000
60A61ARG10.9980.99316.93511.26511.2650.0000.0000.0000.000
61A62GLY00.0940.05213.0980.1000.1000.0000.0000.0000.000
62A63ASN0-0.031-0.02714.039-0.119-0.1190.0000.0000.0000.000
63A64ASN0-0.016-0.01415.8800.3110.3110.0000.0000.0000.000
64A65ILE00.0180.03214.0950.5650.5650.0000.0000.0000.000
65A66ARG10.8060.89015.88312.51312.5130.0000.0000.0000.000
66A67TYR0-0.044-0.05814.846-0.868-0.8680.0000.0000.0000.000
67A68PHE00.0280.00011.8010.6680.6680.0000.0000.0000.000
68A69ILE0-0.0070.00115.865-0.621-0.6210.0000.0000.0000.000
69A70LEU0-0.005-0.01412.7140.2470.2470.0000.0000.0000.000
70A71PRO00.0440.01916.8400.3810.3810.0000.0000.0000.000
71A72ASP-1-0.909-0.94718.560-13.411-13.4110.0000.0000.0000.000
72A73SER0-0.023-0.01020.520-0.038-0.0380.0000.0000.0000.000
73A74LEU0-0.009-0.00213.724-0.282-0.2820.0000.0000.0000.000
74A75PRO00.0340.03115.422-0.346-0.3460.0000.0000.0000.000
75A76LEU00.023-0.01411.911-1.436-1.4360.0000.0000.0000.000
76A77ASP-1-0.848-0.92510.735-23.266-23.2660.0000.0000.0000.000
77A78THR0-0.009-0.00711.264-1.388-1.3880.0000.0000.0000.000
78A79LEU0-0.047-0.0179.418-1.042-1.0420.0000.0000.0000.000
79A80LEU0-0.018-0.0015.708-3.262-3.2620.0000.0000.0000.000
80A81VAL0-0.088-0.0287.193-2.141-2.1410.0000.0000.0000.000