FMO DATABASE

FMODB ID: 9MZ62

Calculation Name: 2VQC-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2VQC

Chain ID: A

ChEMBL ID:

UniProt ID: P20220

Base Structure: X-ray

Registration Date: 2025-07-09

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	136
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-467908.100257
FMO2-HF: Nuclear repulsion	438453.363436
FMO2-HF: Total energy	-29454.736821
FMO2-MP2: Total energy	-29538.94444

3D Structure Molmil

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(A:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
0.226	1.97	-0.011	-0.84	-0.893	0.003

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.023

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	A	5	LEU	0	-0.020	0.139	4.059	-0.529	-0.058	0.005	-0.189	-0.287	0.000
5	A	6	ASN	0	0.138	-0.047	3.804	-1.084	0.189	-0.016	-0.651	-0.606	0.003
6	A	6	ASN	0	-0.111	0.069	7.143	0.302	0.302	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.083	-0.081	6.838	0.367	0.367	0.000	0.000	0.000	0.000
8	A	7	SER	0	0.005	0.077	7.010	0.067	0.067	0.000	0.000	0.000	0.000
9	A	8	TYR	0	0.161	-0.048	8.731	0.184	0.184	0.000	0.000	0.000	0.000
10	A	8	TYR	0	-0.172	0.055	11.869	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	9	LYS	0	0.131	-0.082	10.689	0.099	0.099	0.000	0.000	0.000	0.000
12	A	9	LYS	1	0.862	1.042	9.871	0.812	0.812	0.000	0.000	0.000	0.000
13	A	10	MET	0	0.013	-0.120	10.359	0.009	0.009	0.000	0.000	0.000	0.000
14	A	10	MET	0	-0.066	0.114	8.484	0.105	0.105	0.000	0.000	0.000	0.000
15	A	11	ALA	0	0.151	-0.080	11.493	0.092	0.092	0.000	0.000	0.000	0.000
16	A	11	ALA	0	-0.056	0.110	13.495	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	12	GLU	0	0.132	-0.100	14.229	0.040	0.040	0.000	0.000	0.000	0.000
18	A	12	GLU	-1	-0.945	-0.812	15.327	-0.249	-0.249	0.000	0.000	0.000	0.000
19	A	13	ILE	0	0.005	-0.129	15.007	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	13	ILE	0	-0.087	0.086	12.963	0.004	0.004	0.000	0.000	0.000	0.000
21	A	14	MET	0	0.025	-0.130	15.813	0.003	0.003	0.000	0.000	0.000	0.000
22	A	14	MET	0	-0.072	0.111	14.828	0.014	0.014	0.000	0.000	0.000	0.000
23	A	15	TYR	0	0.166	-0.051	17.564	0.011	0.011	0.000	0.000	0.000	0.000
24	A	15	TYR	0	-0.132	0.041	19.058	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	16	LYS	0	0.094	-0.056	20.032	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	16	LYS	1	0.845	1.046	18.625	-0.054	-0.054	0.000	0.000	0.000	0.000
27	A	17	ILE	0	0.054	-0.117	20.574	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	17	ILE	0	-0.080	0.098	18.554	0.004	0.004	0.000	0.000	0.000	0.000
29	A	18	LEU	0	0.059	-0.132	21.777	0.010	0.010	0.000	0.000	0.000	0.000
30	A	18	LEU	0	-0.096	0.101	21.906	0.000	0.000	0.000	0.000	0.000	0.000
31	A	19	GLU	0	0.117	-0.066	23.535	0.003	0.003	0.000	0.000	0.000	0.000
32	A	19	GLU	-1	-0.905	-0.814	25.541	0.020	0.020	0.000	0.000	0.000	0.000
33	A	20	LYS	0	0.044	-0.095	25.423	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	20	LYS	1	0.824	1.031	24.421	-0.113	-0.113	0.000	0.000	0.000	0.000
35	A	21	LYS	0	0.060	-0.076	25.709	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	21	LYS	1	0.752	0.987	24.334	-0.210	-0.210	0.000	0.000	0.000	0.000
37	A	22	GLY	0	-0.001	-0.101	26.970	0.000	0.000	0.000	0.000	0.000	0.000
38	A	23	GLU	0	0.122	-0.001	26.470	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	23	GLU	-1	-0.965	-0.838	27.261	0.105	0.105	0.000	0.000	0.000	0.000
40	A	24	LEU	0	-0.005	-0.128	21.881	0.014	0.014	0.000	0.000	0.000	0.000
41	A	24	LEU	0	-0.063	0.114	19.772	0.005	0.005	0.000	0.000	0.000	0.000
42	A	25	THR	0	-0.001	-0.048	21.876	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	25	THR	0	-0.081	0.009	22.728	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	26	LEU	0	0.249	-0.077	17.979	0.015	0.015	0.000	0.000	0.000	0.000
45	A	26	LEU	0	-0.131	0.107	15.471	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	27	GLU	0	0.011	-0.141	17.703	0.072	0.072	0.000	0.000	0.000	0.000
47	A	27	GLU	-1	-0.828	-0.733	21.138	0.267	0.267	0.000	0.000	0.000	0.000
48	A	28	ASP	0	0.075	-0.093	19.501	0.044	0.044	0.000	0.000	0.000	0.000
49	A	28	ASP	-1	-0.831	-0.789	20.394	0.247	0.247	0.000	0.000	0.000	0.000
50	A	29	ILE	0	0.109	-0.061	15.551	0.008	0.008	0.000	0.000	0.000	0.000
51	A	29	ILE	0	-0.124	0.057	13.516	0.004	0.004	0.000	0.000	0.000	0.000
52	A	30	LEU	0	0.027	-0.108	14.844	0.106	0.106	0.000	0.000	0.000	0.000
53	A	30	LEU	0	-0.091	0.077	14.212	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	31	ALA	0	0.085	-0.073	15.899	0.097	0.097	0.000	0.000	0.000	0.000
55	A	31	ALA	0	-0.076	0.097	19.849	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	32	GLN	0	0.110	-0.066	17.124	0.019	0.019	0.000	0.000	0.000	0.000
57	A	32	GLN	0	-0.158	0.049	16.019	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	33	PHE	0	0.013	-0.107	12.427	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	33	PHE	0	-0.125	0.032	11.485	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	34	GLU	0	0.117	-0.089	12.785	0.177	0.177	0.000	0.000	0.000	0.000
61	A	34	GLU	-1	-0.970	-0.805	14.585	0.705	0.705	0.000	0.000	0.000	0.000
62	A	35	ILE	0	0.057	-0.082	10.528	0.159	0.159	0.000	0.000	0.000	0.000
63	A	35	ILE	0	-0.134	0.057	9.204	0.065	0.065	0.000	0.000	0.000	0.000
64	A	36	SER	0	0.127	-0.025	10.469	-0.229	-0.229	0.000	0.000	0.000	0.000
65	A	36	SER	0	-0.018	0.058	9.990	0.037	0.037	0.000	0.000	0.000	0.000
66	A	37	VAL	0	0.092	-0.101	12.044	0.039	0.039	0.000	0.000	0.000	0.000
67	A	37	VAL	0	-0.043	0.127	15.500	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	38	PRO	0	0.028	-0.111	10.625	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	39	SER	0	0.000	-0.008	8.415	-0.238	-0.238	0.000	0.000	0.000	0.000
70	A	39	SER	0	-0.004	0.076	7.852	0.289	0.289	0.000	0.000	0.000	0.000
71	A	40	ALA	0	0.130	-0.087	9.129	-0.083	-0.083	0.000	0.000	0.000	0.000
72	A	40	ALA	0	-0.051	0.134	13.084	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	41	TYR	0	0.077	-0.108	12.198	-0.114	-0.114	0.000	0.000	0.000	0.000
74	A	41	TYR	0	-0.099	0.094	13.507	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	42	ASN	0	0.099	-0.070	9.500	-0.146	-0.146	0.000	0.000	0.000	0.000
76	A	42	ASN	0	-0.077	0.092	8.081	-0.222	-0.222	0.000	0.000	0.000	0.000
77	A	43	ILE	0	0.078	-0.096	10.914	-0.198	-0.198	0.000	0.000	0.000	0.000
78	A	43	ILE	0	-0.075	0.111	9.057	0.002	0.002	0.000	0.000	0.000	0.000
79	A	44	GLN	0	0.127	-0.084	11.761	-0.100	-0.100	0.000	0.000	0.000	0.000
80	A	44	GLN	0	-0.077	0.097	15.662	0.011	0.011	0.000	0.000	0.000	0.000
81	A	45	ARG	0	0.078	-0.071	14.285	-0.038	-0.038	0.000	0.000	0.000	0.000
82	A	45	ARG	1	0.811	1.021	11.185	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	46	ALA	0	0.090	-0.103	13.189	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	46	ALA	0	-0.100	0.093	12.479	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	47	LEU	0	0.106	-0.099	14.525	-0.059	-0.059	0.000	0.000	0.000	0.000
86	A	47	LEU	0	-0.102	0.101	16.167	0.010	0.010	0.000	0.000	0.000	0.000
87	A	48	LYS	0	0.078	-0.073	16.996	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	48	LYS	1	0.723	0.982	18.630	0.013	0.013	0.000	0.000	0.000	0.000
89	A	49	ALA	0	0.134	-0.069	18.001	0.006	0.006	0.000	0.000	0.000	0.000
90	A	49	ALA	0	-0.114	0.070	17.315	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	50	ILE	0	0.013	-0.115	18.437	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	50	ILE	0	-0.064	0.091	15.958	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	51	CYS	0	0.079	-0.110	19.931	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	51	CYS	0	-0.284	0.139	22.124	0.015	0.015	0.000	0.000	0.000	0.000
95	A	52	GLU	0	0.162	-0.053	22.501	0.005	0.005	0.000	0.000	0.000	0.000
96	A	52	GLU	-1	-0.918	-0.807	22.474	-0.038	-0.038	0.000	0.000	0.000	0.000
97	A	53	ARG	0	0.032	-0.103	23.140	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	53	ARG	1	0.817	1.032	17.625	0.222	0.222	0.000	0.000	0.000	0.000
99	A	54	HIS	0	-0.070	-0.097	24.591	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	54	HIS	1	0.838	1.026	23.360	0.069	0.069	0.000	0.000	0.000	0.000
101	A	55	PRO	0	0.107	-0.068	26.714	0.012	0.012	0.000	0.000	0.000	0.000
102	A	56	ASP	0	0.076	-0.005	28.922	0.010	0.010	0.000	0.000	0.000	0.000
103	A	56	ASP	-1	-0.920	-0.835	30.122	-0.036	-0.036	0.000	0.000	0.000	0.000
104	A	57	GLU	0	-0.010	-0.131	28.178	0.006	0.006	0.000	0.000	0.000	0.000
105	A	57	GLU	-1	-0.835	-0.780	26.603	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	58	CYS	0	0.091	-0.033	25.410	0.013	0.013	0.000	0.000	0.000	0.000
107	A	59	GLU	0	0.139	-0.116	26.910	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	59	GLU	-1	-0.935	-0.776	29.213	0.045	0.045	0.000	0.000	0.000	0.000
109	A	60	VAL	0	0.060	-0.111	24.806	0.017	0.017	0.000	0.000	0.000	0.000
110	A	60	VAL	0	-0.114	0.085	23.213	0.001	0.001	0.000	0.000	0.000	0.000
111	A	61	GLN	0	0.123	-0.087	25.756	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	61	GLN	0	-0.133	0.076	28.185	0.012	0.012	0.000	0.000	0.000	0.000
113	A	62	TYR	0	0.156	-0.098	26.196	0.019	0.019	0.000	0.000	0.000	0.000
114	A	62	TYR	0	-0.107	0.105	23.808	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	63	LYS	0	0.099	-0.060	27.010	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	63	LYS	1	0.758	1.000	28.323	-0.103	-0.103	0.000	0.000	0.000	0.000
117	A	64	ASN	0	0.107	-0.064	27.886	0.010	0.010	0.000	0.000	0.000	0.000
118	A	64	ASN	0	-0.073	0.072	30.642	0.000	0.000	0.000	0.000	0.000	0.000
119	A	65	ARG	0	0.115	-0.029	28.808	0.005	0.005	0.000	0.000	0.000	0.000
120	A	65	ARG	1	0.822	1.019	29.032	-0.138	-0.138	0.000	0.000	0.000	0.000
121	A	66	LYS	0	0.081	-0.101	25.064	0.012	0.012	0.000	0.000	0.000	0.000
122	A	66	LYS	1	0.782	0.971	24.027	-0.226	-0.226	0.000	0.000	0.000	0.000
123	A	67	THR	0	0.044	-0.073	22.613	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	67	THR	0	-0.004	0.088	21.539	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	68	THR	0	-0.032	-0.071	23.262	0.029	0.029	0.000	0.000	0.000	0.000
126	A	68	THR	0	-0.034	0.025	25.664	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	69	PHE	0	0.019	-0.060	23.057	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	69	PHE	0	-0.087	0.064	19.477	0.002	0.002	0.000	0.000	0.000	0.000
129	A	70	LYS	0	0.156	-0.089	24.380	0.019	0.019	0.000	0.000	0.000	0.000
130	A	70	LYS	1	0.777	1.043	28.612	-0.084	-0.084	0.000	0.000	0.000	0.000
131	A	71	TRP	0	0.122	-0.098	27.576	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	71	TRP	0	-0.088	0.099	24.606	0.001	0.001	0.000	0.000	0.000	0.000
133	A	72	ILE	0	-0.061	-0.136	28.487	0.007	0.007	0.000	0.000	0.000	0.000
134	A	72	ILE	0	-0.078	0.110	30.086	0.001	0.001	0.000	0.000	0.000	0.000
135	A	73	LYS	0	0.005	-0.109	30.949	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	73	LYS	1	0.803	0.915	28.730	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)