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: 3N25L

Calculation Name: 2WVR-B-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WVR

Chain ID: B

ChEMBL ID:

UniProt ID: Q9H211

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:


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. 1.20200129
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 76
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver.1 Rev. 15 / 20190524
Total energy (hartree)
FMO2-HF: Electronic energy -359141.316662
FMO2-HF: Nuclear repulsion 327685.442787
FMO2-HF: Total energy -31455.873875
FMO2-MP2: Total energy -31548.054803


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(B:85:ACE )


Summations of interaction energy for fragment #1(B:85:ACE )
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.
0.4032.1980.684-0.967-1.513-0.003
Interaction energy analysis for fragmet #1(B:85:ACE )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.001
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].
3B87ASP -1-0.736-0.8723.808-0.1530.981-0.007-0.509-0.619-0.001
4B88LEU 0-0.026-0.0173.5030.1380.4090.011-0.074-0.2080.000
5B89MET 0-0.0370.0012.962-0.0730.3170.680-0.384-0.686-0.002
6B90ILE 0-0.0090.0096.0120.0130.0130.0000.0000.0000.000
7B91LYS 10.9690.9929.1050.1380.1380.0000.0000.0000.000
8B92GLU -1-0.947-0.97112.111-0.048-0.0480.0000.0000.0000.000
9B93ASN 0-0.102-0.06912.945-0.007-0.0070.0000.0000.0000.000
10B94PRO 00.0520.04310.691-0.034-0.0340.0000.0000.0000.000
11B95SER 0-0.029-0.01910.8140.0370.0370.0000.0000.0000.000
12B96SER 00.0090.00212.7760.0620.0620.0000.0000.0000.000
13B97GLN 00.000-0.04412.9190.0640.0640.0000.0000.0000.000
14B98TYR 00.0790.0669.1520.0580.0580.0000.0000.0000.000
15B99TRP 00.0430.01012.0170.0760.0760.0000.0000.0000.000
16B100LYS 10.9370.98315.5190.1840.1840.0000.0000.0000.000
17B101GLU -1-0.936-0.95911.796-0.106-0.1060.0000.0000.0000.000
18B102VAL 0-0.011-0.01613.2890.0370.0370.0000.0000.0000.000
19B103ALA 0-0.023-0.01415.7240.0170.0170.0000.0000.0000.000
20B104GLU -1-0.736-0.83118.038-0.014-0.0140.0000.0000.0000.000
21B105LYS 10.9340.95615.251-0.079-0.0790.0000.0000.0000.000
22B106ARG 10.9320.96618.382-0.018-0.0180.0000.0000.0000.000
23B107ARG 10.8620.91021.0270.0200.0200.0000.0000.0000.000
24B108LYS 10.8980.95019.292-0.001-0.0010.0000.0000.0000.000
25B109ALA 00.0530.02721.8040.0020.0020.0000.0000.0000.000
26B110LEU 0-0.002-0.00723.7430.0010.0010.0000.0000.0000.000
27B111TYR 0-0.002-0.00126.591-0.001-0.0010.0000.0000.0000.000
28B112GLU -1-0.979-1.00124.3650.0460.0460.0000.0000.0000.000
29B113ALA 00.0060.01827.6110.0020.0020.0000.0000.0000.000
30B114LEU 00.002-0.01029.242-0.001-0.0010.0000.0000.0000.000
31B115LYS 10.9390.98130.366-0.023-0.0230.0000.0000.0000.000
32B116GLU -1-0.917-0.96329.9330.0480.0480.0000.0000.0000.000
33B117ASN 00.0030.00032.8680.0010.0010.0000.0000.0000.000
34B118GLU -1-0.961-0.96835.4570.0120.0120.0000.0000.0000.000
35B119LYS 10.9440.96934.297-0.038-0.0380.0000.0000.0000.000
36B120LEU 00.008-0.00634.9370.0000.0000.0000.0000.0000.000
37B121HIS 0-0.017-0.00838.784-0.001-0.0010.0000.0000.0000.000
38B122LYS 10.9480.97641.034-0.016-0.0160.0000.0000.0000.000
39B123GLU -1-0.930-0.95139.1030.0340.0340.0000.0000.0000.000
40B124ILE 0-0.024-0.03040.6660.0000.0000.0000.0000.0000.000
41B125GLU -1-0.924-0.94443.7960.0160.0160.0000.0000.0000.000
42B126GLN 0-0.029-0.01944.7470.0000.0000.0000.0000.0000.000
43B127LYS 10.9040.93241.883-0.032-0.0320.0000.0000.0000.000
44B128ASP -1-0.858-0.92447.5830.0210.0210.0000.0000.0000.000
45B129ASN 0-0.027-0.02049.839-0.001-0.0010.0000.0000.0000.000
46B130GLU -1-0.981-0.97649.6450.0220.0220.0000.0000.0000.000
47B131ILE 0-0.005-0.00549.2110.0000.0000.0000.0000.0000.000
48B132ALA 0-0.049-0.02352.609-0.001-0.0010.0000.0000.0000.000
49B133ARG 10.9420.95653.482-0.019-0.0190.0000.0000.0000.000
50B134LEU 00.0500.03552.8360.0000.0000.0000.0000.0000.000
51B135LYS 10.9000.95654.986-0.019-0.0190.0000.0000.0000.000
52B136LYS 10.8960.95858.143-0.014-0.0140.0000.0000.0000.000
53B137GLU -1-0.838-0.93159.2790.0170.0170.0000.0000.0000.000
54B138ASN 0-0.028-0.01558.6780.0000.0000.0000.0000.0000.000
55B139LYS 10.9150.95961.905-0.013-0.0130.0000.0000.0000.000
56B140GLU -1-0.865-0.93464.4650.0130.0130.0000.0000.0000.000
57B141LEU 0-0.025-0.01163.1670.0000.0000.0000.0000.0000.000
58B142ALA 0-0.023-0.00965.8040.0000.0000.0000.0000.0000.000
59B143GLU -1-0.914-0.94967.5190.0120.0120.0000.0000.0000.000
60B144VAL 0-0.082-0.04869.5030.0000.0000.0000.0000.0000.000
61B145ALA 0-0.071-0.04468.4660.0000.0000.0000.0000.0000.000
62B146GLU -1-0.941-0.97470.6160.0120.0120.0000.0000.0000.000
63B147HIS 0-0.025-0.00873.1180.0000.0000.0000.0000.0000.000
64B148VAL 00.017-0.00272.7000.0000.0000.0000.0000.0000.000
65B149GLN 0-0.0110.01675.5350.0000.0000.0000.0000.0000.000
66B150TYR 00.0350.00477.7040.0000.0000.0000.0000.0000.000
67B151MET 0-0.046-0.02477.0370.0000.0000.0000.0000.0000.000
68B152ALA 0-0.011-0.01278.3420.0000.0000.0000.0000.0000.000
69B153GLU -1-0.845-0.90880.2920.0110.0110.0000.0000.0000.000
70B154LEU 0-0.068-0.02683.2160.0000.0000.0000.0000.0000.000
71B155ILE 00.001-0.01680.9390.0000.0000.0000.0000.0000.000
72B156GLU -1-0.944-0.96884.4500.0110.0110.0000.0000.0000.000
73B157ARG 10.9000.94886.122-0.010-0.0100.0000.0000.0000.000
74B158LEU 0-0.090-0.04486.6380.0000.0000.0000.0000.0000.000
75B159ASN 0-0.0430.00387.9160.0000.0000.0000.0000.0000.000
76B160NME 0-0.0060.00389.2400.0000.0000.0000.0000.0000.000