FMO DATABASE

FMODB ID: L7399

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

Total energy (hartree)

FMO2-HF: Electronic energy	-254346.376898
FMO2-HF: Nuclear repulsion	229760.178613
FMO2-HF: Total energy	-24586.198285
FMO2-MP2: Total energy	-24656.411088

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.
-0.434	2.473	0.01	-1.581	-1.334	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 : 0.208 / q_NPA : 0.041

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	-0.060	0.111	3.753	-0.990	-0.303	0.013	-0.324	-0.376	0.001
5	B	347	THR	0	0.088	-0.075	3.333	-0.887	1.161	-0.002	-1.221	-0.824	0.004
6	B	347	THR	0	-0.010	0.078	3.646	0.306	0.441	0.001	-0.033	-0.103	0.000
7	B	348	LYS	0	0.120	-0.067	5.347	0.459	0.496	-0.002	-0.003	-0.031	0.000
8	B	348	LYS	1	0.898	1.082	7.234	1.154	1.154	0.000	0.000	0.000	0.000
9	B	349	GLN	0	0.086	-0.093	7.052	0.224	0.224	0.000	0.000	0.000	0.000
10	B	349	GLN	0	-0.059	0.104	6.635	-0.268	-0.268	0.000	0.000	0.000	0.000
11	B	350	HIS	0	0.077	-0.119	7.982	0.210	0.210	0.000	0.000	0.000	0.000
12	B	350	HIS	0	-0.061	0.097	6.252	-0.255	-0.255	0.000	0.000	0.000	0.000
13	B	351	GLN	0	0.063	-0.083	9.475	0.133	0.133	0.000	0.000	0.000	0.000
14	B	351	GLN	0	-0.041	0.106	10.312	-0.188	-0.188	0.000	0.000	0.000	0.000
15	B	352	THR	0	0.058	-0.047	11.551	0.047	0.047	0.000	0.000	0.000	0.000
16	B	352	THR	0	-0.071	0.047	11.685	-0.021	-0.021	0.000	0.000	0.000	0.000
17	B	353	ARG	0	0.115	-0.065	12.561	0.012	0.012	0.000	0.000	0.000	0.000
18	B	353	ARG	1	0.842	1.071	12.593	-0.121	-0.121	0.000	0.000	0.000	0.000
19	B	354	LEU	0	0.054	-0.125	13.639	0.048	0.048	0.000	0.000	0.000	0.000
20	B	354	LEU	0	-0.065	0.101	12.542	0.002	0.002	0.000	0.000	0.000	0.000
21	B	355	ASP	0	0.106	-0.083	15.465	0.035	0.035	0.000	0.000	0.000	0.000
22	B	355	ASP	-1	-0.993	-0.849	16.462	-0.249	-0.249	0.000	0.000	0.000	0.000
23	B	356	ILE	0	0.135	-0.047	17.294	0.008	0.008	0.000	0.000	0.000	0.000
24	B	356	ILE	0	-0.137	0.049	16.284	0.005	0.005	0.000	0.000	0.000	0.000
25	B	357	ILE	0	0.104	-0.062	18.012	0.002	0.002	0.000	0.000	0.000	0.000
26	B	357	ILE	0	-0.118	0.055	16.188	0.012	0.012	0.000	0.000	0.000	0.000
27	B	358	SER	0	0.036	-0.104	19.411	0.018	0.018	0.000	0.000	0.000	0.000
28	B	358	SER	0	-0.002	0.092	19.918	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	359	GLU	0	0.070	-0.115	21.206	0.002	0.002	0.000	0.000	0.000	0.000
30	B	359	GLU	-1	-1.028	-0.853	22.136	-0.070	-0.070	0.000	0.000	0.000	0.000
31	B	360	ASP	0	0.062	-0.137	22.711	-0.007	-0.007	0.000	0.000	0.000	0.000
32	B	360	ASP	-1	-1.007	-0.848	22.444	0.052	0.052	0.000	0.000	0.000	0.000
33	B	361	ILE	0	0.059	-0.108	23.793	0.005	0.005	0.000	0.000	0.000	0.000
34	B	361	ILE	0	-0.089	0.098	22.148	0.003	0.003	0.000	0.000	0.000	0.000
35	B	362	SER	0	-0.024	-0.113	25.546	0.007	0.007	0.000	0.000	0.000	0.000
36	B	362	SER	0	-0.023	0.100	25.292	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	363	GLU	0	0.154	-0.091	27.382	0.000	0.000	0.000	0.000	0.000	0.000
38	B	363	GLU	-1	-0.842	-0.738	28.145	-0.004	-0.004	0.000	0.000	0.000	0.000
39	B	364	LEU	0	0.004	-0.135	28.349	-0.003	-0.003	0.000	0.000	0.000	0.000
40	B	364	LEU	0	-0.072	0.117	26.783	0.002	0.002	0.000	0.000	0.000	0.000
41	B	365	GLN	0	0.095	-0.112	29.908	0.004	0.004	0.000	0.000	0.000	0.000
42	B	365	GLN	0	-0.039	0.129	28.023	-0.008	-0.008	0.000	0.000	0.000	0.000
43	B	366	LYS	0	0.098	-0.083	31.755	0.001	0.001	0.000	0.000	0.000	0.000
44	B	366	LYS	1	0.749	1.010	32.391	0.008	0.008	0.000	0.000	0.000	0.000
45	B	367	ASN	0	0.120	-0.103	33.136	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	367	ASN	0	-0.165	0.050	32.146	0.002	0.002	0.000	0.000	0.000	0.000
47	B	368	GLN	0	0.079	-0.130	34.251	0.000	0.000	0.000	0.000	0.000	0.000
48	B	368	GLN	0	-0.072	0.116	32.829	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	369	THR	0	-0.015	-0.112	36.028	0.002	0.002	0.000	0.000	0.000	0.000
50	B	369	THR	0	-0.050	0.085	35.790	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	370	THR	0	0.051	-0.052	37.938	0.000	0.000	0.000	0.000	0.000	0.000
52	B	370	THR	0	-0.054	0.076	37.550	0.000	0.000	0.000	0.000	0.000	0.000
53	B	371	THR	0	-0.017	-0.134	39.044	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	371	THR	0	-0.023	0.089	38.217	0.001	0.001	0.000	0.000	0.000	0.000
55	B	372	MET	0	0.095	-0.097	40.196	0.003	0.003	0.000	0.000	0.000	0.000
56	B	372	MET	0	-0.059	0.131	39.175	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	373	ALA	0	0.051	-0.138	41.908	0.001	0.001	0.000	0.000	0.000	0.000
58	B	373	ALA	0	-0.049	0.136	43.509	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	374	LYS	0	0.047	-0.118	43.590	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	374	LYS	1	0.869	1.091	43.712	-0.022	-0.022	0.000	0.000	0.000	0.000
61	B	375	ILE	0	0.074	-0.116	44.477	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	375	ILE	0	-0.056	0.125	43.361	0.000	0.000	0.000	0.000	0.000	0.000
63	B	376	ALA	0	0.082	-0.129	46.080	0.001	0.001	0.000	0.000	0.000	0.000
64	B	376	ALA	0	-0.047	0.131	46.895	0.000	0.000	0.000	0.000	0.000	0.000
65	B	377	GLN	0	0.039	-0.122	48.122	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	377	GLN	0	-0.043	0.124	48.837	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	378	TYR	0	0.015	-0.142	49.108	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	378	TYR	0	-0.034	0.118	46.412	0.000	0.000	0.000	0.000	0.000	0.000
69	B	379	LYS	0	0.137	-0.078	50.261	0.001	0.001	0.000	0.000	0.000	0.000
70	B	379	LYS	1	0.890	1.077	47.683	-0.027	-0.027	0.000	0.000	0.000	0.000
71	B	380	ARG	0	0.074	-0.093	51.879	0.001	0.001	0.000	0.000	0.000	0.000
72	B	380	ARG	1	0.839	1.057	50.301	-0.011	-0.011	0.000	0.000	0.000	0.000
73	B	381	LYS	0	0.070	-0.080	53.889	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	381	LYS	1	0.798	1.030	54.262	-0.014	-0.014	0.000	0.000	0.000	0.000
75	B	382	LEU	0	0.095	-0.116	54.537	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	382	LEU	0	-0.037	0.137	53.267	0.000	0.000	0.000	0.000	0.000	0.000
77	B	383	MET	0	0.089	-0.103	56.007	0.001	0.001	0.000	0.000	0.000	0.000
78	B	383	MET	0	-0.063	0.115	55.949	0.000	0.000	0.000	0.000	0.000	0.000
79	B	384	ASP	0	0.090	-0.055	58.157	0.000	0.000	0.000	0.000	0.000	0.000
80	B	384	ASP	-1	-0.894	-0.827	59.230	0.013	0.013	0.000	0.000	0.000	0.000
81	B	385	LEU	0	0.054	-0.114	59.366	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	385	LEU	0	-0.075	0.106	57.227	0.000	0.000	0.000	0.000	0.000	0.000
83	B	386	SER	0	0.061	-0.079	59.988	0.000	0.000	0.000	0.000	0.000	0.000
84	B	386	SER	0	-0.035	0.066	58.688	0.001	0.001	0.000	0.000	0.000	0.000
85	B	387	HIS	0	0.111	-0.052	61.370	0.000	0.000	0.000	0.000	0.000	0.000
86	B	387	HIS	0	-0.082	0.088	63.372	0.001	0.001	0.000	0.000	0.000	0.000
87	B	388	ARG	0	0.093	-0.081	64.020	0.000	0.000	0.000	0.000	0.000	0.000
88	B	388	ARG	1	0.810	1.035	62.277	-0.014	-0.014	0.000	0.000	0.000	0.000
89	B	389	THR	0	0.000	-0.117	64.599	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	389	THR	0	-0.046	0.078	63.275	0.000	0.000	0.000	0.000	0.000	0.000
91	B	390	LEU	0	0.158	-0.070	65.703	0.000	0.000	0.000	0.000	0.000	0.000
92	B	390	LEU	0	-0.087	0.108	65.187	0.000	0.000	0.000	0.000	0.000	0.000
93	B	391	GLN	0	0.091	-0.078	67.346	0.000	0.000	0.000	0.000	0.000	0.000
94	B	391	GLN	0	-0.108	0.072	68.371	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	392	VAL	0	0.065	-0.094	69.381	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	392	VAL	0	-0.055	0.107	69.160	0.000	0.000	0.000	0.000	0.000	0.000
97	B	393	LEU	0	0.096	-0.077	69.749	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	393	LEU	0	-0.059	0.108	67.130	0.000	0.000	0.000	0.000	0.000	0.000
99	B	394	ILE	0	0.088	-0.070	71.126	0.000	0.000	0.000	0.000	0.000	0.000
100	B	394	ILE	0	-0.122	0.064	70.820	0.000	0.000	0.000	0.000	0.000	0.000
101	B	395	LYS	0	0.115	-0.071	73.358	0.000	0.000	0.000	0.000	0.000	0.000
102	B	395	LYS	1	0.827	1.022	72.613	-0.013	-0.013	0.000	0.000	0.000	0.000
103	B	396	GLN	0	0.076	-0.112	74.363	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	396	GLN	0	-0.064	0.095	73.915	0.000	0.000	0.000	0.000	0.000	0.000
105	B	397	GLU	0	0.089	-0.102	75.234	0.000	0.000	0.000	0.000	0.000	0.000
106	B	397	GLU	-1	-0.933	-0.798	73.958	0.019	0.019	0.000	0.000	0.000	0.000
107	B	398	ILE	0	0.036	-0.119	76.721	0.000	0.000	0.000	0.000	0.000	0.000
108	B	398	ILE	0	-0.121	0.071	77.312	0.000	0.000	0.000	0.000	0.000	0.000
109	B	399	GLN	0	-0.009	-0.137	79.008	0.000	0.000	0.000	0.000	0.000	0.000
110	B	399	GLN	0	-0.054	0.088	78.568	0.000	0.000	0.000	0.000	0.000	0.000
111	B	400	ARG	0	0.094	-0.021	79.783	0.000	0.000	0.000	0.000	0.000	0.000
112	B	400	ARG	1	0.746	0.974	75.755	-0.018	-0.018	0.000	0.000	0.000	0.000
113	B	401	LYS	0	0.057	-0.081	81.243	0.000	0.000	0.000	0.000	0.000	0.000
114	B	401	LYS	1	0.846	1.031	78.727	-0.015	-0.015	0.000	0.000	0.000	0.000
115	B	402	SER	0	-0.082	-0.132	83.482	0.000	0.000	0.000	0.000	0.000	0.000
116	B	402	SER	0	0.053	0.047	84.347	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)