FMO DATABASE

FMODB ID: 3K9GL

Calculation Name: 1R7H-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1R7H

Chain ID: A

ChEMBL ID:

UniProt ID: O69271

Base Structure: X-ray

Registration Date: 2025-07-14

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	140
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-379686.278991
FMO2-HF: Nuclear repulsion	350348.829495
FMO2-HF: Total energy	-29337.449496
FMO2-MP2: Total energy	-29420.697003

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: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.
-0.407	1.537	-0.011	-1.032	-0.901	0.005

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 : 0.147 / q_NPA : 0.024

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	2	SER	0	-0.021	0.088	3.901	0.347	0.613	0.000	-0.117	-0.149	0.000
5	A	3	ILE	0	0.013	-0.099	3.858	-0.664	0.956	-0.010	-0.908	-0.702	0.005
6	A	3	ILE	0	-0.054	0.112	4.564	0.143	0.201	-0.001	-0.007	-0.050	0.000
7	A	4	THR	0	0.021	-0.089	6.555	0.068	0.068	0.000	0.000	0.000	0.000
8	A	4	THR	0	-0.008	0.090	9.502	-0.080	-0.080	0.000	0.000	0.000	0.000
9	A	5	LEU	0	0.164	-0.063	10.050	0.128	0.128	0.000	0.000	0.000	0.000
10	A	5	LEU	0	-0.141	0.096	12.305	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	6	TYR	0	0.093	-0.114	12.983	0.031	0.031	0.000	0.000	0.000	0.000
12	A	6	TYR	0	-0.053	0.125	12.617	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	7	THR	0	-0.027	-0.065	15.885	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	7	THR	0	-0.083	0.038	17.478	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	8	LYS	0	0.236	-0.072	19.036	0.024	0.024	0.000	0.000	0.000	0.000
16	A	8	LYS	1	0.828	1.079	22.713	0.235	0.235	0.000	0.000	0.000	0.000
17	A	9	PRO	0	-0.006	-0.077	22.883	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	10	ALA	0	0.106	-0.008	25.703	0.000	0.000	0.000	0.000	0.000	0.000
19	A	10	ALA	0	-0.059	0.128	28.949	0.005	0.005	0.000	0.000	0.000	0.000
20	A	11	CYS	0	0.098	-0.137	23.621	0.021	0.021	0.000	0.000	0.000	0.000
21	A	11	CYS	0	-0.202	0.235	19.463	0.010	0.010	0.000	0.000	0.000	0.000
22	A	12	VAL	0	0.068	-0.110	23.167	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	12	VAL	0	-0.031	0.123	24.997	0.001	0.001	0.000	0.000	0.000	0.000
24	A	13	GLN	0	0.109	-0.097	21.762	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	13	GLN	0	-0.016	0.126	21.055	0.000	0.000	0.000	0.000	0.000	0.000
26	A	14	CYS	0	0.101	-0.103	18.724	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	15	THR	0	0.064	-0.041	18.388	-0.077	-0.077	0.000	0.000	0.000	0.000
28	A	15	THR	0	-0.057	0.047	22.051	0.000	0.000	0.000	0.000	0.000	0.000
29	A	16	ALA	0	0.128	-0.081	19.666	-0.038	-0.038	0.000	0.000	0.000	0.000
30	A	16	ALA	0	-0.090	0.096	20.665	0.009	0.009	0.000	0.000	0.000	0.000
31	A	17	THR	0	0.015	-0.111	16.200	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	17	THR	0	-0.059	0.066	14.093	0.001	0.001	0.000	0.000	0.000	0.000
33	A	18	LYS	0	0.132	-0.038	14.877	-0.129	-0.129	0.000	0.000	0.000	0.000
34	A	18	LYS	1	0.785	1.000	16.074	0.542	0.542	0.000	0.000	0.000	0.000
35	A	19	LYS	0	0.132	-0.030	15.255	-0.093	-0.093	0.000	0.000	0.000	0.000
36	A	19	LYS	1	0.858	1.042	19.304	0.460	0.460	0.000	0.000	0.000	0.000
37	A	20	ALA	0	0.044	-0.095	15.753	0.046	0.046	0.000	0.000	0.000	0.000
38	A	20	ALA	0	-0.067	0.096	15.205	0.007	0.007	0.000	0.000	0.000	0.000
39	A	21	LEU	0	0.031	-0.108	11.686	0.020	0.020	0.000	0.000	0.000	0.000
40	A	21	LEU	0	-0.057	0.096	9.418	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	22	ASP	0	0.137	-0.084	12.179	-0.148	-0.148	0.000	0.000	0.000	0.000
42	A	22	ASP	-1	-0.952	-0.830	15.163	-0.791	-0.791	0.000	0.000	0.000	0.000
43	A	23	ARG	0	0.070	-0.064	14.604	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	23	ARG	1	0.771	0.978	16.832	0.550	0.550	0.000	0.000	0.000	0.000
45	A	24	ALA	0	0.063	-0.093	12.099	0.148	0.148	0.000	0.000	0.000	0.000
46	A	24	ALA	0	-0.082	0.099	11.412	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	25	GLY	0	-0.046	-0.119	11.396	-0.081	-0.081	0.000	0.000	0.000	0.000
48	A	26	LEU	0	0.035	-0.012	8.050	-0.099	-0.099	0.000	0.000	0.000	0.000
49	A	26	LEU	0	-0.092	0.095	6.221	-0.074	-0.074	0.000	0.000	0.000	0.000
50	A	27	ALA	0	0.170	-0.075	7.474	0.398	0.398	0.000	0.000	0.000	0.000
51	A	27	ALA	0	-0.087	0.106	6.691	0.017	0.017	0.000	0.000	0.000	0.000
52	A	28	TYR	0	0.007	-0.118	6.890	-0.975	-0.975	0.000	0.000	0.000	0.000
53	A	28	TYR	0	-0.156	0.031	8.916	0.095	0.095	0.000	0.000	0.000	0.000
54	A	29	ASN	0	0.027	-0.073	9.082	0.205	0.205	0.000	0.000	0.000	0.000
55	A	29	ASN	0	-0.088	0.061	8.877	0.228	0.228	0.000	0.000	0.000	0.000
56	A	30	THR	0	0.052	-0.079	11.390	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	30	THR	0	-0.051	0.046	14.150	0.011	0.011	0.000	0.000	0.000	0.000
58	A	31	VAL	0	0.036	-0.109	14.607	0.038	0.038	0.000	0.000	0.000	0.000
59	A	31	VAL	0	-0.017	0.146	14.317	0.002	0.002	0.000	0.000	0.000	0.000
60	A	32	ASP	0	0.108	-0.066	16.886	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	32	ASP	-1	-0.851	-0.800	20.712	-0.318	-0.318	0.000	0.000	0.000	0.000
62	A	33	ILE	0	0.072	-0.098	20.370	0.021	0.021	0.000	0.000	0.000	0.000
63	A	33	ILE	0	-0.082	0.092	19.496	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	34	SER	0	0.006	-0.087	21.920	0.026	0.026	0.000	0.000	0.000	0.000
65	A	34	SER	0	-0.091	0.004	24.487	0.003	0.003	0.000	0.000	0.000	0.000
66	A	35	LEU	0	0.001	-0.112	23.854	0.023	0.023	0.000	0.000	0.000	0.000
67	A	35	LEU	0	-0.089	0.072	23.544	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	36	ASP	0	0.145	-0.080	21.472	0.017	0.017	0.000	0.000	0.000	0.000
69	A	36	ASP	-1	-0.960	-0.820	19.690	-0.216	-0.216	0.000	0.000	0.000	0.000
70	A	37	ASP	0	0.141	-0.084	22.536	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	37	ASP	-1	-0.911	-0.810	25.831	-0.109	-0.109	0.000	0.000	0.000	0.000
72	A	38	GLU	0	0.087	-0.115	21.725	0.004	0.004	0.000	0.000	0.000	0.000
73	A	38	GLU	-1	-1.006	-0.829	21.136	-0.064	-0.064	0.000	0.000	0.000	0.000
74	A	39	ALA	0	0.101	-0.107	18.363	0.021	0.021	0.000	0.000	0.000	0.000
75	A	39	ALA	0	-0.091	0.088	18.092	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	40	ARG	0	0.059	-0.116	19.215	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	40	ARG	1	0.683	0.958	23.409	0.122	0.122	0.000	0.000	0.000	0.000
78	A	41	ASP	0	0.101	-0.115	21.964	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	41	ASP	-1	-0.923	-0.792	23.280	-0.087	-0.087	0.000	0.000	0.000	0.000
80	A	42	TYR	0	0.094	-0.074	18.192	0.024	0.024	0.000	0.000	0.000	0.000
81	A	42	TYR	0	-0.127	0.065	12.738	0.013	0.013	0.000	0.000	0.000	0.000
82	A	43	VAL	0	0.056	-0.096	18.235	0.018	0.018	0.000	0.000	0.000	0.000
83	A	43	VAL	0	-0.105	0.079	17.187	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	44	MET	0	0.079	-0.108	19.141	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	44	MET	0	-0.098	0.078	23.533	0.000	0.000	0.000	0.000	0.000	0.000
86	A	45	ALA	0	0.077	-0.101	21.712	0.003	0.003	0.000	0.000	0.000	0.000
87	A	45	ALA	0	-0.078	0.114	20.731	0.004	0.004	0.000	0.000	0.000	0.000
88	A	46	LEU	0	-0.025	-0.124	17.874	0.032	0.032	0.000	0.000	0.000	0.000
89	A	46	LEU	0	-0.093	0.094	14.966	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	47	GLY	0	0.013	-0.106	19.275	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	48	TYR	0	0.012	0.013	20.420	0.007	0.007	0.000	0.000	0.000	0.000
92	A	48	TYR	0	-0.141	0.072	16.386	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	49	VAL	0	0.105	-0.150	21.731	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	49	VAL	0	-0.078	0.124	24.807	0.000	0.000	0.000	0.000	0.000	0.000
95	A	50	GLN	0	0.033	-0.097	25.361	0.011	0.011	0.000	0.000	0.000	0.000
96	A	50	GLN	0	-0.048	0.104	27.125	0.009	0.009	0.000	0.000	0.000	0.000
97	A	51	ALA	0	0.102	-0.086	28.419	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	51	ALA	0	-0.031	0.128	29.898	0.002	0.002	0.000	0.000	0.000	0.000
99	A	52	PRO	0	-0.063	-0.133	31.085	0.002	0.002	0.000	0.000	0.000	0.000
100	A	53	VAL	0	0.080	-0.011	33.661	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	53	VAL	0	-0.046	0.109	32.169	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	54	VAL	0	0.037	-0.111	35.056	0.005	0.005	0.000	0.000	0.000	0.000
103	A	54	VAL	0	-0.094	0.097	38.222	0.001	0.001	0.000	0.000	0.000	0.000
104	A	55	GLU	0	0.111	-0.114	38.656	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	55	GLU	-1	-0.963	-0.823	39.309	-0.064	-0.064	0.000	0.000	0.000	0.000
106	A	56	VAL	0	0.023	-0.115	40.858	0.004	0.004	0.000	0.000	0.000	0.000
107	A	56	VAL	0	-0.083	0.089	43.597	0.000	0.000	0.000	0.000	0.000	0.000
108	A	57	ASP	0	0.068	-0.064	44.620	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	57	ASP	-1	-1.000	-0.856	47.790	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	58	GLY	0	0.031	-0.121	42.852	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	59	GLU	0	0.079	-0.012	41.685	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	59	GLU	-1	-0.932	-0.809	42.145	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	60	HIS	0	0.070	-0.115	38.087	0.004	0.004	0.000	0.000	0.000	0.000
114	A	60	HIS	0	-0.142	0.080	36.459	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	61	TRP	0	0.018	-0.090	36.649	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	61	TRP	0	-0.040	0.089	37.382	0.000	0.000	0.000	0.000	0.000	0.000
117	A	62	SER	0	0.049	-0.073	32.816	0.005	0.005	0.000	0.000	0.000	0.000
118	A	62	SER	0	-0.026	0.062	31.660	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	63	GLY	0	0.040	-0.069	33.343	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	64	PHE	0	0.130	0.001	33.984	0.001	0.001	0.000	0.000	0.000	0.000
121	A	64	PHE	0	-0.071	0.101	36.586	0.001	0.001	0.000	0.000	0.000	0.000
122	A	65	ARG	0	0.011	-0.127	37.119	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	65	ARG	1	0.772	1.044	34.326	0.089	0.089	0.000	0.000	0.000	0.000
124	A	66	PRO	0	0.025	-0.098	39.769	0.002	0.002	0.000	0.000	0.000	0.000
125	A	67	GLU	0	-0.005	-0.029	42.660	0.004	0.004	0.000	0.000	0.000	0.000
126	A	67	GLU	-1	-0.873	-0.820	40.990	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	68	ARG	0	0.143	-0.094	42.500	0.003	0.003	0.000	0.000	0.000	0.000
128	A	68	ARG	1	0.746	1.002	39.804	0.078	0.078	0.000	0.000	0.000	0.000
129	A	69	ILE	0	0.137	-0.055	43.570	0.000	0.000	0.000	0.000	0.000	0.000
130	A	69	ILE	0	-0.117	0.074	41.460	0.000	0.000	0.000	0.000	0.000	0.000
131	A	70	LYS	0	0.091	-0.068	45.125	0.002	0.002	0.000	0.000	0.000	0.000
132	A	70	LYS	1	0.833	1.031	46.813	0.042	0.042	0.000	0.000	0.000	0.000
133	A	71	GLN	0	0.033	-0.097	47.266	0.003	0.003	0.000	0.000	0.000	0.000
134	A	71	GLN	0	-0.068	0.075	45.478	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	72	LEU	0	0.046	-0.098	47.786	0.000	0.000	0.000	0.000	0.000	0.000
136	A	72	LEU	0	-0.034	0.109	45.120	0.000	0.000	0.000	0.000	0.000	0.000
137	A	73	GLN	0	0.037	-0.085	49.157	0.001	0.001	0.000	0.000	0.000	0.000
138	A	73	GLN	0	-0.104	0.065	50.302	0.000	0.000	0.000	0.000	0.000	0.000
139	A	74	ALA	0	-0.084	-0.111	52.054	0.002	0.002	0.000	0.000	0.000	0.000
140	A	74	ALA	0	0.025	0.013	53.080	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:1:MET)