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: M3K8Z

Calculation Name: 1T4A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T4A

Chain ID: A

ChEMBL ID:

UniProt ID: P12049

Base Structure: X-ray

Registration Date: 2023-06-21

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 OptH
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
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -491882.345612
FMO2-HF: Nuclear repulsion 458311.483056
FMO2-HF: Total energy -33570.862556
FMO2-MP2: Total energy -33665.961383


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:1:MET)


Summations of interaction energy for fragment #1(A:1:MET)
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.
-19.244-11.1195.939-5.498-8.567-0.027
Interaction energy analysis for fragmet #1(A:1:MET)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.033
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].
3A3LYS10.9510.9963.5520.4032.5480.007-1.019-1.133-0.001
4A4VAL0-0.009-0.0245.6030.1550.1550.0000.0000.0000.000
5A5LYS10.9140.9828.8570.8330.8330.0000.0000.0000.000
6A6VAL00.007-0.00912.0320.0080.0080.0000.0000.0000.000
7A7TYR0-0.046-0.03314.9930.0550.0550.0000.0000.0000.000
8A8VAL00.0100.00618.5820.0030.0030.0000.0000.0000.000
9A9SER00.0210.01021.2260.0070.0070.0000.0000.0000.000
10A10LEU00.0110.01324.839-0.001-0.0010.0000.0000.0000.000
11A11LYS10.9320.97827.6270.1030.1030.0000.0000.0000.000
12A12GLU-1-0.922-0.95629.748-0.089-0.0890.0000.0000.0000.000
13A13SER0-0.057-0.02732.3300.0030.0030.0000.0000.0000.000
14A14VAL0-0.039-0.00731.6040.0070.0070.0000.0000.0000.000
15A15LEU00.012-0.00333.775-0.003-0.0030.0000.0000.0000.000
16A16ASP-1-0.749-0.88031.037-0.089-0.0890.0000.0000.0000.000
17A17PRO0-0.012-0.01233.8210.0020.0020.0000.0000.0000.000
18A18GLN00.0030.00728.7180.0050.0050.0000.0000.0000.000
19A19GLY00.0640.02432.9510.0020.0020.0000.0000.0000.000
20A20SER0-0.005-0.00133.4770.0030.0030.0000.0000.0000.000
21A21ALA0-0.012-0.00336.5210.0030.0030.0000.0000.0000.000
22A22VAL00.000-0.00532.5130.0030.0030.0000.0000.0000.000
23A23GLN00.0110.01035.841-0.002-0.0020.0000.0000.0000.000
24A24HIS00.0110.01637.5650.0010.0010.0000.0000.0000.000
25A25ALA0-0.005-0.00538.2470.0020.0020.0000.0000.0000.000
26A26LEU00.003-0.00734.4240.0020.0020.0000.0000.0000.000
27A27HIS0-0.024-0.01839.0420.0030.0030.0000.0000.0000.000
28A28SER0-0.045-0.01542.2470.0030.0030.0000.0000.0000.000
29A29MET0-0.115-0.04538.4390.0020.0020.0000.0000.0000.000
30A30THR0-0.078-0.04942.2030.0000.0000.0000.0000.0000.000
31A31TYR00.0230.02438.7160.0000.0000.0000.0000.0000.000
32A32ASN00.000-0.01840.120-0.003-0.0030.0000.0000.0000.000
33A33GLU-1-0.912-0.95238.989-0.056-0.0560.0000.0000.0000.000
34A34VAL0-0.044-0.01935.472-0.004-0.0040.0000.0000.0000.000
35A35GLN0-0.046-0.01637.4570.0040.0040.0000.0000.0000.000
36A36ASP-1-0.888-0.95934.064-0.083-0.0830.0000.0000.0000.000
37A37VAL0-0.043-0.00631.601-0.004-0.0040.0000.0000.0000.000
38A38ARG10.8400.93129.2220.0990.0990.0000.0000.0000.000
39A39ILE0-0.040-0.03226.963-0.007-0.0070.0000.0000.0000.000
40A40GLY00.0120.00324.4270.0020.0020.0000.0000.0000.000
41A41LYS10.8860.93920.2430.1330.1330.0000.0000.0000.000
42A42TYR0-0.035-0.04213.453-0.028-0.0280.0000.0000.0000.000
43A43MET0-0.040-0.02114.2090.0350.0350.0000.0000.0000.000
44A44GLU-1-0.842-0.8849.838-0.431-0.4310.0000.0000.0000.000
45A45LEU0-0.010-0.0068.6040.1350.1350.0000.0000.0000.000
46A46THR0-0.0090.0023.033-0.781-0.4231.259-0.324-1.2940.001
47A47ILE0-0.030-0.0193.575-0.3360.3540.007-0.160-0.5370.000
48A48GLU-1-0.914-0.9502.374-6.985-4.5364.448-3.208-3.689-0.035
49A49LYS10.9290.9553.256-7.108-5.2730.218-0.696-1.3560.008
50A50SER0-0.021-0.0204.946-0.567-0.508-0.001-0.004-0.0540.000
51A51ASP-1-0.941-0.9768.6330.4170.4170.0000.0000.0000.000
52A52ARG10.9490.99110.927-0.139-0.1390.0000.0000.0000.000
53A53ASP-1-0.850-0.90410.5630.2840.2840.0000.0000.0000.000
54A54LEU0-0.042-0.0397.370-0.067-0.0670.0000.0000.0000.000
55A55ASP-1-0.868-0.94410.230-0.192-0.1920.0000.0000.0000.000
56A56VAL0-0.001-0.00613.685-0.024-0.0240.0000.0000.0000.000
57A57LEU0-0.004-0.0038.531-0.007-0.0070.0000.0000.0000.000
58A58VAL0-0.005-0.01010.527-0.039-0.0390.0000.0000.0000.000
59A59LYS11.0001.00012.8840.1670.1670.0000.0000.0000.000
60A60GLU-1-0.897-0.93715.766-0.030-0.0300.0000.0000.0000.000
61A61MET0-0.030-0.0109.9220.0140.0140.0000.0000.0000.000
62A62CYS0-0.042-0.02515.2920.0050.0050.0000.0000.0000.000
63A63GLU-1-0.979-0.98717.560-0.097-0.0970.0000.0000.0000.000
64A64LYS10.8490.92818.8780.0880.0880.0000.0000.0000.000
65A65LEU0-0.068-0.02816.1140.0130.0130.0000.0000.0000.000
66A66LEU0-0.042-0.02813.7980.0060.0060.0000.0000.0000.000
67A67ALA00.0220.01518.3570.0030.0030.0000.0000.0000.000
68A68ASN00.0270.03721.6000.0090.0090.0000.0000.0000.000
69A69THR00.0420.00223.1180.0070.0070.0000.0000.0000.000
70A70VAL0-0.052-0.01925.6540.0030.0030.0000.0000.0000.000
71A71ILE0-0.043-0.03228.0990.0040.0040.0000.0000.0000.000
72A72GLU-1-0.915-0.95424.053-0.131-0.1310.0000.0000.0000.000
73A73ASP-1-0.848-0.93424.573-0.133-0.1330.0000.0000.0000.000
74A74TYR0-0.008-0.02917.856-0.012-0.0120.0000.0000.0000.000
75A75ARG10.8890.95718.2180.3210.3210.0000.0000.0000.000
76A76TYR00.008-0.01212.6180.0240.0240.0000.0000.0000.000
77A77GLU-1-0.887-0.93313.381-0.439-0.4390.0000.0000.0000.000
78A78VAL0-0.037-0.0247.613-0.046-0.0460.0000.0000.0000.000
79A79GLU-1-0.858-0.9298.040-0.747-0.7470.0000.0000.0000.000
80A80GLU-1-0.966-0.9823.609-3.945-3.3560.001-0.087-0.5040.000