FMO DATABASE

FMODB ID: YN4Y2

Calculation Name: 1OR7-C-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OR7

Chain ID: C

ChEMBL ID:

UniProt ID: P0AGB6

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	OptH
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	128
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-362015.443352
FMO2-HF: Nuclear repulsion	334133.711119
FMO2-HF: Total energy	-27881.732233
FMO2-MP2: Total energy	-27959.168988

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(C:1:MET)

Summations of interaction energy for fragment #1(C: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.
-0.988	-0.402	2.301	-0.056	-2.83	-0.006

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.191 / q_NPA : 0.020

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

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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	2	GLN	0	-0.106	0.084	3.808	0.473	0.712	0.004	-0.154	-0.089	0.000
5	C	3	LYS	0	0.173	-0.082	3.792	-1.717	-0.640	-0.014	-0.570	-0.493	0.002
6	C	3	LYS	1	0.859	1.074	7.237	1.631	1.631	0.000	0.000	0.000	0.000
7	C	4	GLU	0	0.102	-0.103	6.695	-0.035	-0.035	0.000	0.000	0.000	0.000
8	C	4	GLU	-1	-1.006	-0.844	7.749	-0.004	-0.004	0.000	0.000	0.000	0.000
9	C	5	GLN	0	0.023	-0.095	4.897	0.299	0.352	-0.002	-0.005	-0.045	0.000
10	C	5	GLN	0	-0.021	0.095	2.456	1.051	1.399	2.127	-1.102	-1.373	-0.008
11	C	6	LEU	0	0.149	-0.074	5.724	0.235	0.235	0.000	0.000	0.000	0.000
12	C	6	LEU	0	-0.135	0.101	5.541	-0.043	-0.043	0.000	0.000	0.000	0.000
13	C	7	SER	0	0.028	-0.108	6.820	0.255	0.255	0.000	0.000	0.000	0.000
14	C	7	SER	0	-0.038	0.072	10.521	0.060	0.060	0.000	0.000	0.000	0.000
15	C	8	ALA	0	0.127	-0.046	9.565	0.082	0.082	0.000	0.000	0.000	0.000
16	C	8	ALA	0	-0.078	0.078	9.557	0.044	0.044	0.000	0.000	0.000	0.000
17	C	9	LEU	0	0.112	-0.134	8.955	0.260	0.260	0.000	0.000	0.000	0.000
18	C	9	LEU	0	-0.151	0.109	7.445	-0.090	-0.090	0.000	0.000	0.000	0.000
19	C	10	MET	0	0.063	-0.124	10.183	0.129	0.129	0.000	0.000	0.000	0.000
20	C	10	MET	0	-0.152	0.105	11.602	-0.047	-0.047	0.000	0.000	0.000	0.000
21	C	11	ASP	0	-0.024	-0.186	12.575	0.068	0.068	0.000	0.000	0.000	0.000
22	C	11	ASP	-1	-0.961	-0.811	14.195	-0.548	-0.548	0.000	0.000	0.000	0.000
23	C	12	GLY	0	-0.052	-0.113	13.848	0.092	0.092	0.000	0.000	0.000	0.000
24	C	13	GLU	0	0.110	-0.010	13.899	0.062	0.062	0.000	0.000	0.000	0.000
25	C	13	GLU	-1	-1.052	-0.844	13.680	-0.213	-0.213	0.000	0.000	0.000	0.000
26	C	14	THR	0	0.015	-0.109	10.665	0.119	0.119	0.000	0.000	0.000	0.000
27	C	14	THR	0	-0.081	0.054	8.746	0.000	0.000	0.000	0.000	0.000	0.000
28	C	15	LEU	0	0.033	-0.107	11.778	-0.168	-0.168	0.000	0.000	0.000	0.000
29	C	15	LEU	0	-0.054	0.112	13.691	0.011	0.011	0.000	0.000	0.000	0.000
30	C	16	ASP	0	0.132	-0.089	9.595	-0.011	-0.011	0.000	0.000	0.000	0.000
31	C	16	ASP	-1	-0.961	-0.853	8.492	0.316	0.316	0.000	0.000	0.000	0.000
32	C	17	SER	0	0.080	-0.082	9.220	-0.311	-0.311	0.000	0.000	0.000	0.000
33	C	17	SER	0	-0.023	0.087	12.165	0.050	0.050	0.000	0.000	0.000	0.000
34	C	18	GLU	0	0.075	-0.116	8.444	-0.329	-0.329	0.000	0.000	0.000	0.000
35	C	18	GLU	-1	-1.010	-0.841	7.554	0.345	0.345	0.000	0.000	0.000	0.000
36	C	19	LEU	0	0.047	-0.118	4.879	-0.458	-0.436	-0.002	-0.003	-0.018	0.000
37	C	19	LEU	0	-0.121	0.089	3.447	0.034	-0.202	0.005	0.393	-0.162	0.000
38	C	20	LEU	0	0.118	-0.102	5.836	-0.991	-1.036	-0.002	0.000	0.048	0.000
39	C	20	LEU	0	-0.094	0.110	9.253	0.037	0.037	0.000	0.000	0.000	0.000
40	C	21	ASN	0	0.118	-0.094	8.441	-0.261	-0.261	0.000	0.000	0.000	0.000
41	C	21	ASN	0	-0.106	0.076	8.241	0.126	0.126	0.000	0.000	0.000	0.000
42	C	22	GLU	0	0.123	-0.101	4.310	0.645	0.688	0.003	0.000	-0.046	0.000
43	C	22	GLU	-1	-1.003	-0.853	2.760	-2.623	-3.681	0.182	1.387	-0.512	0.000
44	C	23	LEU	0	0.094	-0.092	5.695	-0.402	-0.393	-0.002	-0.003	-0.004	0.000
45	C	23	LEU	0	-0.142	0.075	6.229	-0.005	-0.005	0.000	0.000	0.000	0.000
46	C	24	ALA	0	0.074	-0.135	6.544	0.134	0.134	0.000	0.000	0.000	0.000
47	C	24	ALA	0	-0.084	0.107	10.504	0.064	0.064	0.000	0.000	0.000	0.000
48	C	25	HIS	0	-0.027	-0.087	8.438	0.274	0.274	0.000	0.000	0.000	0.000
49	C	25	HIS	0	-0.134	0.070	8.686	0.216	0.216	0.000	0.000	0.000	0.000
50	C	26	ASN	0	0.188	-0.053	6.590	0.455	0.455	0.000	0.000	0.000	0.000
51	C	26	ASN	0	-0.111	0.088	4.692	0.205	0.248	-0.001	-0.004	-0.037	0.000
52	C	27	PRO	0	0.033	-0.099	8.093	-0.129	-0.129	0.000	0.000	0.000	0.000
53	C	28	GLU	0	0.135	-0.012	8.800	0.172	0.172	0.000	0.000	0.000	0.000
54	C	28	GLU	-1	-1.018	-0.841	7.771	-1.595	-1.595	0.000	0.000	0.000	0.000
55	C	29	MET	0	-0.013	-0.162	6.015	0.442	0.442	0.000	0.000	0.000	0.000
56	C	29	MET	0	-0.040	0.129	3.893	-0.509	-0.418	0.003	0.005	-0.099	0.000
57	C	30	GLN	0	0.160	-0.077	7.298	0.157	0.157	0.000	0.000	0.000	0.000
58	C	30	GLN	0	-0.075	0.116	9.856	-0.024	-0.024	0.000	0.000	0.000	0.000
59	C	31	LYS	0	0.063	-0.120	10.495	0.187	0.187	0.000	0.000	0.000	0.000
60	C	31	LYS	1	0.788	1.051	12.149	0.913	0.913	0.000	0.000	0.000	0.000
61	C	32	THR	0	0.030	-0.077	9.775	0.315	0.315	0.000	0.000	0.000	0.000
62	C	32	THR	0	-0.058	0.066	8.904	0.001	0.001	0.000	0.000	0.000	0.000
63	C	33	TRP	0	0.157	-0.071	10.192	0.180	0.180	0.000	0.000	0.000	0.000
64	C	33	TRP	0	-0.079	0.099	9.970	-0.079	-0.079	0.000	0.000	0.000	0.000
65	C	34	GLU	0	0.123	-0.097	11.419	0.144	0.144	0.000	0.000	0.000	0.000
66	C	34	GLU	-1	-1.041	-0.854	14.807	-0.742	-0.742	0.000	0.000	0.000	0.000
67	C	35	SER	0	0.045	-0.094	14.271	0.126	0.126	0.000	0.000	0.000	0.000
68	C	35	SER	0	-0.073	0.050	14.274	-0.017	-0.017	0.000	0.000	0.000	0.000
69	C	36	TYR	0	-0.047	-0.115	13.695	0.140	0.140	0.000	0.000	0.000	0.000
70	C	36	TYR	0	0.012	0.090	10.431	-0.070	-0.070	0.000	0.000	0.000	0.000
71	C	37	HIS	0	0.114	-0.060	14.975	0.086	0.086	0.000	0.000	0.000	0.000
72	C	37	HIS	0	-0.077	0.100	13.089	0.102	0.102	0.000	0.000	0.000	0.000
73	C	38	LEU	0	0.181	-0.069	16.886	0.068	0.068	0.000	0.000	0.000	0.000
74	C	38	LEU	0	-0.138	0.093	19.063	0.003	0.003	0.000	0.000	0.000	0.000
75	C	39	ILE	0	0.098	-0.103	18.510	0.071	0.071	0.000	0.000	0.000	0.000
76	C	39	ILE	0	-0.139	0.083	17.003	0.001	0.001	0.000	0.000	0.000	0.000
77	C	40	ARG	0	0.118	-0.079	18.756	0.063	0.063	0.000	0.000	0.000	0.000
78	C	40	ARG	1	0.748	1.021	16.454	0.573	0.573	0.000	0.000	0.000	0.000
79	C	41	ASP	0	0.121	-0.130	20.253	0.049	0.049	0.000	0.000	0.000	0.000
80	C	41	ASP	-1	-1.015	-0.817	21.622	-0.473	-0.473	0.000	0.000	0.000	0.000
81	C	42	SER	0	0.069	-0.065	22.801	0.037	0.037	0.000	0.000	0.000	0.000
82	C	42	SER	0	-0.079	0.034	23.581	0.010	0.010	0.000	0.000	0.000	0.000
83	C	43	MET	0	0.006	-0.115	23.419	0.031	0.031	0.000	0.000	0.000	0.000
84	C	43	MET	0	-0.144	0.063	22.098	-0.012	-0.012	0.000	0.000	0.000	0.000
85	C	44	ARG	0	-0.002	-0.114	24.466	0.030	0.030	0.000	0.000	0.000	0.000
86	C	44	ARG	1	0.895	1.071	20.879	0.357	0.357	0.000	0.000	0.000	0.000
87	C	45	GLY	0	-0.019	-0.094	26.095	0.020	0.020	0.000	0.000	0.000	0.000
88	C	46	ASP	0	0.064	-0.018	25.929	0.026	0.026	0.000	0.000	0.000	0.000
89	C	46	ASP	-1	-1.033	-0.859	25.035	-0.304	-0.304	0.000	0.000	0.000	0.000
90	C	47	THR	0	-0.036	-0.131	25.955	-0.031	-0.031	0.000	0.000	0.000	0.000
91	C	47	THR	0	0.002	0.093	25.550	0.003	0.003	0.000	0.000	0.000	0.000
92	C	48	PRO	0	-0.060	-0.101	27.866	0.018	0.018	0.000	0.000	0.000	0.000
93	C	49	GLU	0	0.164	0.014	30.624	-0.010	-0.010	0.000	0.000	0.000	0.000
94	C	49	GLU	-1	-1.069	-0.873	34.658	-0.168	-0.168	0.000	0.000	0.000	0.000
95	C	50	VAL	0	0.038	-0.152	31.661	-0.002	-0.002	0.000	0.000	0.000	0.000
96	C	50	VAL	0	-0.087	0.119	31.381	0.002	0.002	0.000	0.000	0.000	0.000
97	C	51	LEU	0	0.104	-0.157	27.073	0.003	0.003	0.000	0.000	0.000	0.000
98	C	51	LEU	0	-0.054	0.156	25.101	-0.003	-0.003	0.000	0.000	0.000	0.000
99	C	52	HIS	0	0.044	-0.119	27.135	0.010	0.010	0.000	0.000	0.000	0.000
100	C	52	HIS	0	-0.131	0.112	27.778	0.012	0.012	0.000	0.000	0.000	0.000
101	C	53	PHE	0	0.043	-0.128	23.510	-0.014	-0.014	0.000	0.000	0.000	0.000
102	C	53	PHE	0	-0.075	0.103	22.424	0.003	0.003	0.000	0.000	0.000	0.000
103	C	54	ASP	0	0.125	-0.090	22.804	-0.046	-0.046	0.000	0.000	0.000	0.000
104	C	54	ASP	-1	-0.924	-0.836	26.007	-0.302	-0.302	0.000	0.000	0.000	0.000
105	C	55	ILE	0	0.137	-0.086	24.608	0.009	0.009	0.000	0.000	0.000	0.000
106	C	55	ILE	0	-0.086	0.119	23.926	0.001	0.001	0.000	0.000	0.000	0.000
107	C	56	SER	0	0.066	-0.064	20.284	0.034	0.034	0.000	0.000	0.000	0.000
108	C	56	SER	0	-0.011	0.079	18.975	0.001	0.001	0.000	0.000	0.000	0.000
109	C	57	SER	0	-0.003	-0.053	21.752	-0.004	-0.004	0.000	0.000	0.000	0.000
110	C	57	SER	0	-0.032	0.046	21.775	0.007	0.007	0.000	0.000	0.000	0.000
111	C	58	ARG	0	0.094	-0.092	22.553	0.010	0.010	0.000	0.000	0.000	0.000
112	C	58	ARG	1	0.846	1.043	26.650	0.270	0.270	0.000	0.000	0.000	0.000
113	C	59	VAL	0	0.052	-0.083	24.429	0.030	0.030	0.000	0.000	0.000	0.000
114	C	59	VAL	0	-0.088	0.082	23.451	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	60	MET	0	0.155	-0.091	21.570	0.034	0.034	0.000	0.000	0.000	0.000
116	C	60	MET	0	-0.109	0.102	19.516	-0.009	-0.009	0.000	0.000	0.000	0.000
117	C	61	ALA	0	0.159	-0.042	22.951	0.007	0.007	0.000	0.000	0.000	0.000
118	C	61	ALA	0	-0.118	0.075	25.576	0.003	0.003	0.000	0.000	0.000	0.000
119	C	62	ALA	0	0.096	-0.108	25.668	0.020	0.020	0.000	0.000	0.000	0.000
120	C	62	ALA	0	-0.127	0.085	27.884	0.002	0.002	0.000	0.000	0.000	0.000
121	C	63	ILE	0	0.020	-0.120	24.628	0.029	0.029	0.000	0.000	0.000	0.000
122	C	63	ILE	0	-0.112	0.078	23.322	-0.006	-0.006	0.000	0.000	0.000	0.000
123	C	64	GLU	0	0.044	-0.111	25.307	0.015	0.015	0.000	0.000	0.000	0.000
124	C	64	GLU	-1	-1.032	-0.871	22.233	-0.400	-0.400	0.000	0.000	0.000	0.000
125	C	65	GLU	0	0.018	-0.120	25.866	0.011	0.011	0.000	0.000	0.000	0.000
126	C	65	GLU	-1	-1.036	-0.871	29.392	-0.192	-0.192	0.000	0.000	0.000	0.000
127	C	66	GLU	0	-0.189	-0.185	28.425	0.016	0.016	0.000	0.000	0.000	0.000
128	C	66	GLU	-1	-0.896	-0.941	29.582	-0.216	-0.216	0.000	0.000	0.000	0.000

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