FMO DATABASE

FMODB ID: YQ2M2

Calculation Name: 1OR7-C-Xray315

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	67
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-362898.665344
FMO2-HF: Nuclear repulsion	334983.241362
FMO2-HF: Total energy	-27915.423982
FMO2-MP2: Total energy	-27993.326594

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.
-11.515	-8.336	24.275	-6.182	-21.272	-0.034

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 : 0.017 / 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	0.988	0.980	2.804	-1.193	0.919	0.899	-1.156	-1.855	-0.003
4	C	4	GLU	-1	-0.933	-0.953	4.676	-0.551	-0.357	0.000	-0.008	-0.185	0.000
5	C	5	GLN	0	0.042	0.014	2.300	-2.435	-0.464	2.980	-1.776	-3.175	-0.014
6	C	6	LEU	0	0.000	0.006	3.052	-2.502	-0.523	0.441	-0.533	-1.888	0.001
7	C	7	SER	0	-0.007	-0.019	3.621	0.025	0.130	0.018	0.077	-0.200	0.000
8	C	8	ALA	0	0.036	0.018	6.165	0.100	0.100	0.000	0.000	0.000	0.000
9	C	9	LEU	0	-0.016	-0.006	2.508	-0.375	0.109	0.434	-0.153	-0.764	-0.002
10	C	10	MET	0	-0.084	-0.037	5.788	0.335	0.335	0.000	0.000	0.000	0.000
11	C	11	ASP	-1	-0.940	-0.974	8.067	-0.321	-0.321	0.000	0.000	0.000	0.000
12	C	12	GLY	0	-0.070	-0.025	9.317	0.079	0.079	0.000	0.000	0.000	0.000
13	C	13	GLU	-1	-0.947	-0.973	9.799	-0.386	-0.386	0.000	0.000	0.000	0.000
14	C	14	THR	0	-0.060	-0.032	5.280	0.037	0.037	0.000	0.000	0.000	0.000
15	C	15	LEU	0	0.007	-0.007	7.615	-0.090	-0.090	0.000	0.000	0.000	0.000
16	C	16	ASP	-1	-0.899	-0.949	5.561	-0.361	-0.361	0.000	0.000	0.000	0.000
17	C	17	SER	0	0.047	0.014	5.707	-0.305	-0.305	0.000	0.000	0.000	0.000
18	C	18	GLU	-1	-0.929	-0.951	6.498	0.297	0.297	0.000	0.000	0.000	0.000
19	C	19	LEU	0	-0.050	-0.027	1.949	2.478	-4.540	13.867	-1.583	-5.267	0.000
20	C	20	LEU	0	0.004	-0.002	2.827	1.139	0.647	0.368	1.199	-1.075	-0.009
21	C	21	ASN	0	-0.015	-0.003	5.046	0.425	0.504	0.000	-0.004	-0.075	0.000
22	C	22	GLU	-1	-0.880	-0.961	2.327	-2.042	-1.153	2.598	-1.011	-2.476	-0.007
23	C	23	LEU	0	-0.044	-0.034	2.956	-0.878	0.719	0.350	-0.479	-1.469	-0.003
24	C	24	ALA	0	-0.049	-0.027	4.383	-0.554	-0.536	0.022	0.050	-0.089	0.000
25	C	25	HIS	0	-0.035	0.000	7.174	-0.261	-0.261	0.000	0.000	0.000	0.000
26	C	26	ASN	0	0.029	0.041	4.296	-0.070	0.060	0.000	-0.020	-0.110	0.000
27	C	27	PRO	0	0.038	0.001	7.060	0.243	0.243	0.000	0.000	0.000	0.000
28	C	28	GLU	-1	-0.935	-0.962	7.523	-0.775	-0.775	0.000	0.000	0.000	0.000
29	C	29	MET	0	-0.028	-0.025	2.927	-2.891	-1.827	2.298	-0.781	-2.581	0.003
30	C	30	GLN	0	0.051	0.022	5.891	-0.133	-0.066	0.000	-0.004	-0.063	0.000
31	C	31	LYS	1	0.876	0.945	8.512	-0.235	-0.235	0.000	0.000	0.000	0.000
32	C	32	THR	0	-0.033	-0.012	7.041	-0.231	-0.231	0.000	0.000	0.000	0.000
33	C	33	TRP	0	0.038	0.021	5.984	-0.173	-0.173	0.000	0.000	0.000	0.000
34	C	34	GLU	-1	-0.881	-0.944	8.576	-0.088	-0.088	0.000	0.000	0.000	0.000
35	C	35	SER	0	-0.047	-0.038	12.275	-0.054	-0.054	0.000	0.000	0.000	0.000
36	C	36	TYR	0	0.000	-0.022	8.318	-0.056	-0.056	0.000	0.000	0.000	0.000
37	C	37	HIS	0	0.012	0.019	8.795	-0.032	-0.032	0.000	0.000	0.000	0.000
38	C	38	LEU	0	0.038	0.039	13.374	-0.009	-0.009	0.000	0.000	0.000	0.000
39	C	39	ILE	0	-0.041	-0.026	14.891	-0.007	-0.007	0.000	0.000	0.000	0.000
40	C	40	ARG	1	0.890	0.949	12.175	0.295	0.295	0.000	0.000	0.000	0.000
41	C	41	ASP	-1	-0.873	-0.940	16.754	-0.099	-0.099	0.000	0.000	0.000	0.000
42	C	42	SER	0	-0.071	-0.038	19.173	0.006	0.006	0.000	0.000	0.000	0.000
43	C	43	MET	0	-0.080	-0.046	19.184	-0.005	-0.005	0.000	0.000	0.000	0.000
44	C	44	ARG	1	0.906	0.953	16.559	0.190	0.190	0.000	0.000	0.000	0.000
45	C	45	GLY	0	-0.004	0.017	22.307	0.005	0.005	0.000	0.000	0.000	0.000
46	C	46	ASP	-1	-0.950	-0.961	21.021	-0.103	-0.103	0.000	0.000	0.000	0.000
47	C	47	THR	0	-0.081	-0.048	22.070	0.004	0.004	0.000	0.000	0.000	0.000
48	C	48	PRO	0	-0.025	-0.008	24.239	0.001	0.001	0.000	0.000	0.000	0.000
49	C	49	GLU	-1	-0.940	-0.975	27.286	-0.040	-0.040	0.000	0.000	0.000	0.000
50	C	50	VAL	0	-0.013	-0.013	28.673	0.000	0.000	0.000	0.000	0.000	0.000
51	C	51	LEU	0	-0.001	0.003	22.102	0.001	0.001	0.000	0.000	0.000	0.000
52	C	52	HIS	0	-0.032	-0.012	24.193	0.004	0.004	0.000	0.000	0.000	0.000
53	C	53	PHE	0	-0.007	-0.022	20.093	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	54	ASP	-1	-0.866	-0.929	20.659	0.005	0.005	0.000	0.000	0.000	0.000
55	C	55	ILE	0	0.039	0.016	20.773	0.004	0.004	0.000	0.000	0.000	0.000
56	C	56	SER	0	0.026	0.013	16.274	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	57	SER	0	-0.013	-0.001	18.813	0.003	0.003	0.000	0.000	0.000	0.000
58	C	58	ARG	1	0.952	0.963	20.317	0.002	0.002	0.000	0.000	0.000	0.000
59	C	59	VAL	0	-0.024	-0.007	20.271	-0.002	-0.002	0.000	0.000	0.000	0.000
60	C	60	MET	0	0.022	0.004	16.968	-0.007	-0.007	0.000	0.000	0.000	0.000
61	C	61	ALA	0	0.022	0.019	20.327	0.000	0.000	0.000	0.000	0.000	0.000
62	C	62	ALA	0	-0.044	-0.029	23.502	-0.002	-0.002	0.000	0.000	0.000	0.000
63	C	63	ILE	0	-0.026	-0.007	20.348	-0.003	-0.003	0.000	0.000	0.000	0.000
64	C	64	GLU	-1	-0.956	-0.988	20.258	0.062	0.062	0.000	0.000	0.000	0.000
65	C	65	GLU	-1	-1.019	-0.994	23.741	0.021	0.021	0.000	0.000	0.000	0.000
66	C	66	GLU	-1	-1.070	-1.029	26.056	-0.004	-0.004	0.000	0.000	0.000	0.000
67	C	67	NME	0	-0.027	-0.004	25.324	-0.001	-0.001	0.000	0.000	0.000	0.000

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