FMO DATABASE

FMODB ID: 9MVK2

Calculation Name: 3T97-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T97

Chain ID: B

ChEMBL ID:

UniProt ID: P70582

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	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	116
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-254373.642769
FMO2-HF: Nuclear repulsion	229787.240741
FMO2-HF: Total energy	-24586.402028
FMO2-MP2: Total energy	-24656.568823

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(B:345:HIS)

Summations of interaction energy for fragment #1(B:345: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.
-0.852	1.893	0.023	-1.506	-1.262	0.005

Interaction energy analysis for fragmet #1(B:345:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.184 / q_NPA : 0.053

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	B	346	MET	0	-0.083	0.111	3.946	-0.905	-0.364	0.007	-0.270	-0.278	0.001
5	B	347	THR	0	0.069	-0.070	3.212	-1.527	0.448	0.013	-1.186	-0.802	0.004
6	B	347	THR	0	0.000	0.071	3.428	0.466	0.641	0.005	-0.046	-0.134	0.000
7	B	348	LYS	0	0.138	-0.049	5.263	0.507	0.561	-0.002	-0.004	-0.048	0.000
8	B	348	LYS	1	0.908	1.082	7.131	1.170	1.170	0.000	0.000	0.000	0.000
9	B	349	GLN	0	0.107	-0.072	6.995	0.207	0.207	0.000	0.000	0.000	0.000
10	B	349	GLN	0	-0.074	0.092	6.589	-0.208	-0.208	0.000	0.000	0.000	0.000
11	B	350	HIS	0	0.064	-0.104	7.711	0.160	0.160	0.000	0.000	0.000	0.000
12	B	350	HIS	0	-0.080	0.081	5.980	-0.235	-0.235	0.000	0.000	0.000	0.000
13	B	351	GLN	0	0.100	-0.073	9.305	0.123	0.123	0.000	0.000	0.000	0.000
14	B	351	GLN	0	-0.079	0.091	10.149	-0.196	-0.196	0.000	0.000	0.000	0.000
15	B	352	THR	0	0.067	-0.058	11.267	0.067	0.067	0.000	0.000	0.000	0.000
16	B	352	THR	0	-0.085	0.034	11.286	-0.025	-0.025	0.000	0.000	0.000	0.000
17	B	353	ARG	0	0.113	-0.060	12.433	0.001	0.001	0.000	0.000	0.000	0.000
18	B	353	ARG	1	0.828	1.061	12.729	-0.172	-0.172	0.000	0.000	0.000	0.000
19	B	354	LEU	0	0.050	-0.116	13.576	0.042	0.042	0.000	0.000	0.000	0.000
20	B	354	LEU	0	-0.082	0.091	12.529	0.002	0.002	0.000	0.000	0.000	0.000
21	B	355	ASP	0	0.113	-0.086	15.410	0.035	0.035	0.000	0.000	0.000	0.000
22	B	355	ASP	-1	-0.994	-0.857	15.550	-0.266	-0.266	0.000	0.000	0.000	0.000
23	B	356	ILE	0	0.120	-0.061	17.118	0.002	0.002	0.000	0.000	0.000	0.000
24	B	356	ILE	0	-0.140	0.054	16.352	0.005	0.005	0.000	0.000	0.000	0.000
25	B	357	ILE	0	0.124	-0.055	18.057	-0.004	-0.004	0.000	0.000	0.000	0.000
26	B	357	ILE	0	-0.118	0.061	16.479	0.014	0.014	0.000	0.000	0.000	0.000
27	B	358	SER	0	0.055	-0.095	19.548	0.019	0.019	0.000	0.000	0.000	0.000
28	B	358	SER	0	-0.013	0.092	20.042	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	359	GLU	0	0.084	-0.091	21.489	0.001	0.001	0.000	0.000	0.000	0.000
30	B	359	GLU	-1	-1.028	-0.851	22.308	-0.063	-0.063	0.000	0.000	0.000	0.000
31	B	360	ASP	0	0.078	-0.121	22.766	-0.007	-0.007	0.000	0.000	0.000	0.000
32	B	360	ASP	-1	-1.010	-0.862	21.848	0.086	0.086	0.000	0.000	0.000	0.000
33	B	361	ILE	0	0.059	-0.107	23.792	0.003	0.003	0.000	0.000	0.000	0.000
34	B	361	ILE	0	-0.092	0.095	22.256	0.003	0.003	0.000	0.000	0.000	0.000
35	B	362	SER	0	0.006	-0.124	25.577	0.006	0.006	0.000	0.000	0.000	0.000
36	B	362	SER	0	-0.032	0.090	25.332	-0.006	-0.006	0.000	0.000	0.000	0.000
37	B	363	GLU	0	0.116	-0.094	27.430	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	363	GLU	-1	-0.841	-0.742	28.173	0.007	0.007	0.000	0.000	0.000	0.000
39	B	364	LEU	0	0.036	-0.122	28.427	-0.004	-0.004	0.000	0.000	0.000	0.000
40	B	364	LEU	0	-0.074	0.117	26.697	0.002	0.002	0.000	0.000	0.000	0.000
41	B	365	GLN	0	0.096	-0.107	29.853	0.003	0.003	0.000	0.000	0.000	0.000
42	B	365	GLN	0	-0.049	0.122	27.849	-0.008	-0.008	0.000	0.000	0.000	0.000
43	B	366	LYS	0	0.099	-0.065	31.795	0.000	0.000	0.000	0.000	0.000	0.000
44	B	366	LYS	1	0.746	1.008	32.326	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	367	ASN	0	0.113	-0.111	33.151	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	367	ASN	0	-0.160	0.049	32.255	0.001	0.001	0.000	0.000	0.000	0.000
47	B	368	GLN	0	0.092	-0.110	34.191	0.000	0.000	0.000	0.000	0.000	0.000
48	B	368	GLN	0	-0.072	0.114	32.572	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	369	THR	0	-0.014	-0.109	35.932	0.002	0.002	0.000	0.000	0.000	0.000
50	B	369	THR	0	-0.057	0.074	35.591	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	370	THR	0	0.048	-0.055	37.915	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	370	THR	0	-0.046	0.069	37.740	0.000	0.000	0.000	0.000	0.000	0.000
53	B	371	THR	0	0.016	-0.116	38.879	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	371	THR	0	-0.055	0.075	38.051	0.001	0.001	0.000	0.000	0.000	0.000
55	B	372	MET	0	0.109	-0.104	40.110	0.001	0.001	0.000	0.000	0.000	0.000
56	B	372	MET	0	-0.072	0.126	39.234	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	373	ALA	0	0.066	-0.121	41.926	0.001	0.001	0.000	0.000	0.000	0.000
58	B	373	ALA	0	-0.056	0.132	43.411	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	374	LYS	0	0.054	-0.111	43.563	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	374	LYS	1	0.866	1.090	43.611	-0.029	-0.029	0.000	0.000	0.000	0.000
61	B	375	ILE	0	0.072	-0.114	44.363	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	375	ILE	0	-0.070	0.117	43.270	0.000	0.000	0.000	0.000	0.000	0.000
63	B	376	ALA	0	0.098	-0.121	45.988	0.001	0.001	0.000	0.000	0.000	0.000
64	B	376	ALA	0	-0.064	0.113	47.033	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	377	GLN	0	0.056	-0.112	48.039	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	377	GLN	0	-0.052	0.122	48.717	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	378	TYR	0	0.031	-0.122	48.984	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	378	TYR	0	-0.056	0.107	46.175	0.000	0.000	0.000	0.000	0.000	0.000
69	B	379	LYS	0	0.137	-0.076	50.038	0.000	0.000	0.000	0.000	0.000	0.000
70	B	379	LYS	1	0.871	1.069	47.367	-0.032	-0.032	0.000	0.000	0.000	0.000
71	B	380	ARG	0	0.109	-0.081	51.824	0.000	0.000	0.000	0.000	0.000	0.000
72	B	380	ARG	1	0.814	1.048	50.084	-0.015	-0.015	0.000	0.000	0.000	0.000
73	B	381	LYS	0	0.074	-0.084	53.814	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	381	LYS	1	0.789	1.014	54.319	-0.017	-0.017	0.000	0.000	0.000	0.000
75	B	382	LEU	0	0.123	-0.105	54.453	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	382	LEU	0	-0.056	0.125	53.239	0.000	0.000	0.000	0.000	0.000	0.000
77	B	383	MET	0	0.076	-0.092	55.909	0.001	0.001	0.000	0.000	0.000	0.000
78	B	383	MET	0	-0.078	0.102	55.837	0.000	0.000	0.000	0.000	0.000	0.000
79	B	384	ASP	0	0.125	-0.040	58.108	0.000	0.000	0.000	0.000	0.000	0.000
80	B	384	ASP	-1	-0.899	-0.820	59.063	0.017	0.017	0.000	0.000	0.000	0.000
81	B	385	LEU	0	0.058	-0.116	59.320	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	385	LEU	0	-0.073	0.110	57.209	0.000	0.000	0.000	0.000	0.000	0.000
83	B	386	SER	0	0.073	-0.071	59.906	0.000	0.000	0.000	0.000	0.000	0.000
84	B	386	SER	0	-0.045	0.059	58.618	0.001	0.001	0.000	0.000	0.000	0.000
85	B	387	HIS	0	0.092	-0.059	61.284	0.000	0.000	0.000	0.000	0.000	0.000
86	B	387	HIS	0	-0.086	0.082	63.218	0.001	0.001	0.000	0.000	0.000	0.000
87	B	388	ARG	0	0.086	-0.080	63.876	0.000	0.000	0.000	0.000	0.000	0.000
88	B	388	ARG	1	0.804	1.022	62.317	-0.017	-0.017	0.000	0.000	0.000	0.000
89	B	389	THR	0	0.002	-0.109	64.434	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	389	THR	0	-0.054	0.068	63.192	0.001	0.001	0.000	0.000	0.000	0.000
91	B	390	LEU	0	0.179	-0.067	65.446	0.000	0.000	0.000	0.000	0.000	0.000
92	B	390	LEU	0	-0.082	0.110	64.858	0.000	0.000	0.000	0.000	0.000	0.000
93	B	391	GLN	0	0.062	-0.110	67.199	0.000	0.000	0.000	0.000	0.000	0.000
94	B	391	GLN	0	-0.081	0.099	68.153	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	392	VAL	0	0.066	-0.085	69.181	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	392	VAL	0	-0.064	0.104	69.168	0.000	0.000	0.000	0.000	0.000	0.000
97	B	393	LEU	0	0.085	-0.093	69.733	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	393	LEU	0	-0.067	0.104	67.149	0.000	0.000	0.000	0.000	0.000	0.000
99	B	394	ILE	0	0.112	-0.077	71.194	0.000	0.000	0.000	0.000	0.000	0.000
100	B	394	ILE	0	-0.092	0.084	70.691	0.000	0.000	0.000	0.000	0.000	0.000
101	B	395	LYS	0	0.104	-0.079	73.310	0.000	0.000	0.000	0.000	0.000	0.000
102	B	395	LYS	1	0.797	1.022	72.576	-0.015	-0.015	0.000	0.000	0.000	0.000
103	B	396	GLN	0	0.143	-0.078	74.432	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	396	GLN	0	-0.099	0.098	74.212	0.000	0.000	0.000	0.000	0.000	0.000
105	B	397	GLU	0	0.103	-0.109	75.176	0.000	0.000	0.000	0.000	0.000	0.000
106	B	397	GLU	-1	-0.943	-0.810	74.107	0.021	0.021	0.000	0.000	0.000	0.000
107	B	398	ILE	0	0.041	-0.089	76.768	0.000	0.000	0.000	0.000	0.000	0.000
108	B	398	ILE	0	-0.108	0.085	77.373	0.000	0.000	0.000	0.000	0.000	0.000
109	B	399	GLN	0	0.034	-0.105	79.200	0.000	0.000	0.000	0.000	0.000	0.000
110	B	399	GLN	0	-0.073	0.075	78.792	0.000	0.000	0.000	0.000	0.000	0.000
111	B	400	ARG	0	0.091	-0.062	79.821	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	400	ARG	1	0.793	0.997	76.101	-0.021	-0.021	0.000	0.000	0.000	0.000
113	B	401	LYS	0	0.022	-0.082	81.201	0.000	0.000	0.000	0.000	0.000	0.000
114	B	401	LYS	1	0.816	1.022	78.041	-0.018	-0.018	0.000	0.000	0.000	0.000
115	B	402	SER	0	-0.115	-0.165	83.501	0.000	0.000	0.000	0.000	0.000	0.000
116	B	402	SER	0	0.044	0.038	84.186	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:345:HIS)