FMO DATABASE

FMODB ID: J46Y9

Calculation Name: 4OWT-C-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OWT

Chain ID: C

ChEMBL ID:

UniProt ID: Q68E01

Base Structure: X-ray

Registration Date: 2025-07-11

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

DOI:

Apendix: None

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	74
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-147842.853025
FMO2-HF: Nuclear repulsion	133462.92414
FMO2-HF: Total energy	-14379.928885
FMO2-MP2: Total energy	-14423.121896

3D Structure

Snapshot

Ligand structure

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/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(C:63:HIS)

Summations of interaction energy for fragment #1(C:63:HIS)

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.
-0.080999999999999	-22.618	20.762	10.028	-8.256	0.024

Interaction energy analysis for fragmet #1(C:63:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.129 / q_NPA : 0.056

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 ES EX CT+mix DI(MP2)

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].
4	C	64	ILE	0	-0.019	0.138	3.397	-1.677	-0.406	0.058	-0.756	-0.574	0.004
5	C	65	ALA	0	0.132	-0.112	2.634	16.078	2.569	0.428	14.410	-1.329	-0.004
6	C	65	ALA	0	-0.041	0.126	5.282	-0.610	-0.610	0.000	0.000	0.000	0.000
7	C	66	ALA	0	0.094	-0.099	2.575	3.507	-0.248	0.739	3.971	-0.955	0.002
8	C	66	ALA	0	-0.074	0.100	1.720	0.578	-2.542	7.858	-3.808	-0.931	0.000
9	C	67	GLN	0	0.065	-0.129	2.104	-8.676	-13.299	9.157	-2.055	-2.478	0.019
10	C	67	GLN	0	-0.083	0.083	2.047	-0.473	0.507	2.453	-1.637	-1.797	0.000
11	C	68	GLN	0	0.085	-0.109	3.576	-3.677	-3.458	0.069	-0.097	-0.192	0.003
12	C	68	GLN	0	-0.070	0.126	6.375	-0.750	-0.750	0.000	0.000	0.000	0.000
13	C	69	LYS	0	0.097	-0.048	6.179	-1.251	-1.251	0.000	0.000	0.000	0.000
14	C	69	LYS	1	0.827	1.040	6.402	-1.345	-1.345	0.000	0.000	0.000	0.000
15	C	70	ALA	0	0.091	-0.098	6.545	-0.804	-0.804	0.000	0.000	0.000	0.000
16	C	70	ALA	0	-0.078	0.099	6.504	-0.069	-0.069	0.000	0.000	0.000	0.000
17	C	71	ALA	0	0.086	-0.103	7.743	-0.653	-0.653	0.000	0.000	0.000	0.000
18	C	71	ALA	0	-0.072	0.108	8.572	0.058	0.058	0.000	0.000	0.000	0.000
19	C	72	LEU	0	0.135	-0.109	9.723	-0.394	-0.394	0.000	0.000	0.000	0.000
20	C	72	LEU	0	-0.107	0.105	11.426	0.043	0.043	0.000	0.000	0.000	0.000
21	C	73	GLN	0	0.078	-0.065	11.217	-0.245	-0.245	0.000	0.000	0.000	0.000
22	C	73	GLN	0	-0.117	0.068	11.588	0.088	0.088	0.000	0.000	0.000	0.000
23	C	74	HIS	0	0.094	-0.086	12.222	-0.185	-0.185	0.000	0.000	0.000	0.000
24	C	74	HIS	0	-0.082	0.084	12.460	0.005	0.005	0.000	0.000	0.000	0.000
25	C	75	ALA	0	0.077	-0.106	13.999	-0.152	-0.152	0.000	0.000	0.000	0.000
26	C	75	ALA	0	-0.074	0.099	14.991	0.021	0.021	0.000	0.000	0.000	0.000
27	C	76	HIS	0	0.058	-0.076	15.775	-0.093	-0.093	0.000	0.000	0.000	0.000
28	C	76	HIS	0	-0.128	0.053	16.316	-0.005	-0.005	0.000	0.000	0.000	0.000
29	C	77	ALA	0	0.132	-0.078	16.906	-0.065	-0.065	0.000	0.000	0.000	0.000
30	C	77	ALA	0	-0.113	0.080	17.184	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	78	HIS	0	-0.026	-0.101	18.574	-0.061	-0.061	0.000	0.000	0.000	0.000
32	C	78	HIS	0	-0.105	0.072	17.071	-0.030	-0.030	0.000	0.000	0.000	0.000
33	C	79	SER	0	0.122	-0.047	20.011	-0.049	-0.049	0.000	0.000	0.000	0.000
34	C	79	SER	0	-0.063	0.053	19.670	-0.006	-0.006	0.000	0.000	0.000	0.000
35	C	80	SER	0	0.051	-0.080	21.355	0.033	0.033	0.000	0.000	0.000	0.000
36	C	80	SER	0	-0.043	0.087	25.311	-0.012	-0.012	0.000	0.000	0.000	0.000
37	C	81	GLY	0	-0.063	-0.111	22.162	-0.020	-0.020	0.000	0.000	0.000	0.000
38	C	82	TYR	0	0.188	0.027	20.969	0.041	0.041	0.000	0.000	0.000	0.000
39	C	82	TYR	0	-0.119	0.106	20.854	0.004	0.004	0.000	0.000	0.000	0.000
40	C	83	PHE	0	0.033	-0.120	16.916	-0.045	-0.045	0.000	0.000	0.000	0.000
41	C	83	PHE	0	-0.053	0.095	15.996	0.017	0.017	0.000	0.000	0.000	0.000
42	C	84	ILE	0	0.087	-0.073	15.496	-0.007	-0.007	0.000	0.000	0.000	0.000
43	C	84	ILE	0	-0.116	0.083	15.490	-0.026	-0.026	0.000	0.000	0.000	0.000
44	C	85	THR	0	0.031	-0.101	10.927	-0.094	-0.094	0.000	0.000	0.000	0.000
45	C	85	THR	0	-0.010	0.081	10.024	-0.073	-0.073	0.000	0.000	0.000	0.000
46	C	86	GLN	0	0.045	-0.105	10.929	-0.244	-0.244	0.000	0.000	0.000	0.000
47	C	86	GLN	0	-0.101	0.081	12.393	-0.167	-0.167	0.000	0.000	0.000	0.000
48	C	87	ASP	0	0.059	-0.108	8.122	0.722	0.722	0.000	0.000	0.000	0.000
49	C	87	ASP	-1	-0.970	-0.836	8.372	1.492	1.492	0.000	0.000	0.000	0.000
50	C	88	SER	0	0.085	-0.098	9.039	-0.299	-0.299	0.000	0.000	0.000	0.000
51	C	88	SER	0	-0.056	0.080	10.437	-0.090	-0.090	0.000	0.000	0.000	0.000
52	C	89	ALA	0	0.054	-0.104	8.216	0.606	0.606	0.000	0.000	0.000	0.000
53	C	89	ALA	0	-0.056	0.124	9.145	-0.061	-0.061	0.000	0.000	0.000	0.000
54	C	90	PHE	0	-0.042	-0.131	9.348	-0.173	-0.173	0.000	0.000	0.000	0.000
55	C	90	PHE	0	-0.084	0.102	13.549	-0.008	-0.008	0.000	0.000	0.000	0.000
56	C	91	GLY	0	0.097	-0.093	10.680	-0.121	-0.121	0.000	0.000	0.000	0.000
57	C	92	ASN	0	0.065	0.029	11.814	-0.040	-0.040	0.000	0.000	0.000	0.000
58	C	92	ASN	0	-0.130	0.067	13.673	-0.076	-0.076	0.000	0.000	0.000	0.000
59	C	93	LEU	0	0.118	-0.097	9.006	-0.115	-0.115	0.000	0.000	0.000	0.000
60	C	93	LEU	0	-0.081	0.092	6.350	0.090	0.090	0.000	0.000	0.000	0.000
61	C	94	ILE	0	0.060	-0.079	10.170	0.260	0.260	0.000	0.000	0.000	0.000
62	C	94	ILE	0	-0.083	0.087	11.345	-0.004	-0.004	0.000	0.000	0.000	0.000
63	C	95	LEU	0	0.075	-0.145	13.179	-0.084	-0.084	0.000	0.000	0.000	0.000
64	C	95	LEU	0	-0.054	0.136	15.520	-0.014	-0.014	0.000	0.000	0.000	0.000
65	C	96	PRO	0	0.003	-0.079	16.774	0.014	0.014	0.000	0.000	0.000	0.000
66	C	97	VAL	0	0.017	0.016	19.919	-0.038	-0.038	0.000	0.000	0.000	0.000
67	C	97	VAL	0	-0.101	0.057	19.389	-0.002	-0.002	0.000	0.000	0.000	0.000
68	C	98	LEU	0	0.124	-0.111	21.916	0.001	0.001	0.000	0.000	0.000	0.000
69	C	98	LEU	0	-0.052	0.131	25.932	-0.004	-0.004	0.000	0.000	0.000	0.000
70	C	99	PRO	0	0.009	-0.120	23.709	0.033	0.033	0.000	0.000	0.000	0.000
71	C	100	ARG	0	0.094	0.016	23.356	-0.038	-0.038	0.000	0.000	0.000	0.000
72	C	100	ARG	1	0.866	1.067	19.091	-0.663	-0.663	0.000	0.000	0.000	0.000
73	C	101	LEU	0	-0.080	-0.131	24.584	0.024	0.024	0.000	0.000	0.000	0.000
74	C	101	LEU	0	0.071	0.050	27.484	-0.006	-0.006	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(C:63:HIS)