FMO DATABASE

FMODB ID: GN2G1

Calculation Name: 1OR7-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OR7

Chain ID: C

ChEMBL ID:

UniProt ID: P0AGB6

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	66
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-363546.118341
FMO2-HF: Nuclear repulsion	335649.061446
FMO2-HF: Total energy	-27897.056895
FMO2-MP2: Total energy	-27974.852797

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(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.
-17.639	-10.576	23.742	-7.31	-23.491	-0.027

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 : 0.002 / q_NPA : 0.009

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].
3	C	3	LYS	1	0.857	0.887	2.889	-2.230	0.011	0.787	-1.152	-1.876	-0.002
4	C	4	GLU	-1	-0.962	-0.966	4.360	0.017	0.212	-0.001	-0.007	-0.186	0.000
5	C	5	GLN	0	0.041	0.007	2.698	-1.666	0.103	0.893	-0.909	-1.753	-0.008
6	C	6	LEU	0	0.003	0.006	2.497	-3.543	-2.435	4.513	-1.512	-4.109	0.005
7	C	7	SER	0	0.001	0.001	3.217	0.008	-0.230	0.049	0.476	-0.287	0.000
8	C	8	ALA	0	0.019	0.006	6.321	-0.029	-0.029	0.000	0.000	0.000	0.000
9	C	9	LEU	0	-0.022	-0.004	2.456	-0.545	-0.231	0.797	-0.175	-0.935	-0.001
10	C	10	MET	0	-0.047	-0.018	5.627	0.215	0.215	0.000	0.000	0.000	0.000
11	C	11	ASP	-1	-0.903	-0.942	7.999	-0.079	-0.079	0.000	0.000	0.000	0.000
12	C	12	GLY	0	-0.028	0.003	9.179	0.050	0.050	0.000	0.000	0.000	0.000
13	C	13	GLU	-1	-0.951	-0.972	10.085	-0.286	-0.286	0.000	0.000	0.000	0.000
14	C	14	THR	0	-0.074	-0.043	5.721	-0.044	-0.044	0.000	0.000	0.000	0.000
15	C	15	LEU	0	0.016	-0.003	8.062	-0.034	-0.034	0.000	0.000	0.000	0.000
16	C	16	ASP	-1	-0.888	-0.934	6.233	-0.946	-0.946	0.000	0.000	0.000	0.000
17	C	17	SER	0	0.002	-0.018	6.327	-0.351	-0.351	0.000	0.000	0.000	0.000
18	C	18	GLU	-1	-0.836	-0.907	6.639	-0.660	-0.660	0.000	0.000	0.000	0.000
19	C	19	LEU	0	-0.055	-0.025	2.354	-1.201	-1.590	4.807	-0.657	-3.761	-0.001
20	C	20	LEU	0	0.013	0.001	2.523	-1.262	-1.790	2.681	-0.336	-1.817	-0.017
21	C	21	ASN	0	-0.038	-0.023	4.721	0.530	0.613	-0.001	-0.002	-0.080	0.000
22	C	22	GLU	-1	-0.860	-0.918	2.272	-2.242	-2.665	4.518	-1.304	-2.791	-0.002
23	C	23	LEU	0	-0.033	-0.030	2.234	0.082	1.509	1.274	-0.679	-2.022	-0.004
24	C	24	ALA	0	-0.057	-0.028	4.132	-0.114	-0.034	0.021	0.027	-0.127	0.000
25	C	25	HIS	0	-0.058	-0.029	7.373	0.052	0.052	0.000	0.000	0.000	0.000
26	C	26	ASN	0	-0.025	-0.005	4.100	0.173	0.330	0.000	-0.036	-0.121	0.000
27	C	27	PRO	0	0.059	0.014	6.848	0.465	0.465	0.000	0.000	0.000	0.000
28	C	28	GLU	-1	-0.858	-0.901	7.082	-0.143	-0.143	0.000	0.000	0.000	0.000
29	C	29	MET	0	-0.012	0.017	2.649	-2.394	-1.194	3.405	-1.028	-3.577	0.003
30	C	30	GLN	0	0.048	0.023	5.202	-0.155	-0.088	-0.001	-0.016	-0.049	0.000
31	C	31	LYS	1	0.853	0.913	7.803	-0.476	-0.476	0.000	0.000	0.000	0.000
32	C	32	THR	0	-0.040	-0.038	6.628	-0.307	-0.307	0.000	0.000	0.000	0.000
33	C	33	TRP	0	0.074	0.028	5.694	-0.248	-0.248	0.000	0.000	0.000	0.000
34	C	34	GLU	-1	-0.880	-0.921	8.168	0.011	0.011	0.000	0.000	0.000	0.000
35	C	35	SER	0	-0.050	-0.037	11.473	-0.093	-0.093	0.000	0.000	0.000	0.000
36	C	36	TYR	0	0.004	-0.010	7.675	-0.043	-0.043	0.000	0.000	0.000	0.000
37	C	37	HIS	0	0.023	0.018	8.774	-0.094	-0.094	0.000	0.000	0.000	0.000
38	C	38	LEU	0	0.042	0.036	13.069	-0.040	-0.040	0.000	0.000	0.000	0.000
39	C	39	ILE	0	-0.037	-0.018	14.386	-0.028	-0.028	0.000	0.000	0.000	0.000
40	C	40	ARG	1	0.815	0.883	11.498	0.069	0.069	0.000	0.000	0.000	0.000
41	C	41	ASP	-1	-0.881	-0.948	16.485	0.009	0.009	0.000	0.000	0.000	0.000
42	C	42	SER	0	-0.028	-0.030	18.800	-0.009	-0.009	0.000	0.000	0.000	0.000
43	C	43	MET	0	-0.109	-0.052	18.708	-0.004	-0.004	0.000	0.000	0.000	0.000
44	C	44	ARG	1	0.843	0.933	16.728	0.043	0.043	0.000	0.000	0.000	0.000
45	C	45	GLY	0	0.003	0.010	22.560	-0.003	-0.003	0.000	0.000	0.000	0.000
46	C	46	ASP	-1	-0.902	-0.928	20.298	-0.028	-0.028	0.000	0.000	0.000	0.000
47	C	47	THR	0	-0.050	-0.039	21.366	0.006	0.006	0.000	0.000	0.000	0.000
48	C	48	PRO	0	-0.031	-0.015	23.762	-0.004	-0.004	0.000	0.000	0.000	0.000
49	C	49	GLU	-1	-0.946	-0.977	26.761	0.009	0.009	0.000	0.000	0.000	0.000
50	C	50	VAL	0	-0.023	-0.009	28.613	0.002	0.002	0.000	0.000	0.000	0.000
51	C	51	LEU	0	0.013	0.013	21.571	0.000	0.000	0.000	0.000	0.000	0.000
52	C	52	HIS	0	-0.065	-0.036	23.336	-0.003	-0.003	0.000	0.000	0.000	0.000
53	C	53	PHE	0	0.001	-0.015	19.578	0.002	0.002	0.000	0.000	0.000	0.000
54	C	54	ASP	-1	-0.794	-0.877	19.879	0.050	0.050	0.000	0.000	0.000	0.000
55	C	55	ILE	0	0.027	0.018	20.409	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	56	SER	0	0.028	0.022	15.926	-0.017	-0.017	0.000	0.000	0.000	0.000
57	C	57	SER	0	-0.019	-0.023	18.003	-0.011	-0.011	0.000	0.000	0.000	0.000
58	C	58	ARG	1	0.870	0.911	19.664	-0.032	-0.032	0.000	0.000	0.000	0.000
59	C	59	VAL	0	-0.016	0.000	19.397	-0.007	-0.007	0.000	0.000	0.000	0.000
60	C	60	MET	0	-0.030	-0.008	16.340	-0.010	-0.010	0.000	0.000	0.000	0.000
61	C	61	ALA	0	0.026	0.008	19.628	-0.007	-0.007	0.000	0.000	0.000	0.000
62	C	62	ALA	0	-0.039	-0.011	22.973	-0.003	-0.003	0.000	0.000	0.000	0.000
63	C	63	ILE	0	-0.020	-0.010	19.538	-0.005	-0.005	0.000	0.000	0.000	0.000
64	C	64	GLU	-1	-0.927	-0.980	19.690	0.004	0.004	0.000	0.000	0.000	0.000
65	C	65	GLU	-1	-1.000	-0.984	23.075	-0.006	-0.006	0.000	0.000	0.000	0.000
66	C	66	GLU	-1	-1.094	-1.036	24.774	-0.033	-0.033	0.000	0.000	0.000	0.000

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