FMO DATABASE

FMODB ID: VRGL1

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	66
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-362029.971925
FMO2-HF: Nuclear repulsion	334133.711119
FMO2-HF: Total energy	-27896.260806
FMO2-MP2: Total energy	-27974.054868

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.
-11.48	-8.362	24.291	-6.138	-21.27	-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 : 0.018 / 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	0.990	0.980	2.804	-1.189	0.943	0.895	-1.153	-1.874	-0.003
4	C	4	GLU	-1	-0.938	-0.955	4.676	-0.557	-0.372	-0.001	-0.007	-0.176	0.000
5	C	5	GLN	0	0.043	0.015	2.300	-2.460	-0.502	2.998	-1.769	-3.187	-0.014
6	C	6	LEU	0	0.003	0.007	3.051	-2.502	-0.523	0.434	-0.524	-1.889	0.001
7	C	7	SER	0	-0.007	-0.019	3.619	0.021	0.128	0.017	0.076	-0.200	0.000
8	C	8	ALA	0	0.031	0.017	6.164	0.103	0.103	0.000	0.000	0.000	0.000
9	C	9	LEU	0	-0.015	-0.006	2.507	-0.371	0.113	0.434	-0.152	-0.767	-0.002
10	C	10	MET	0	-0.084	-0.037	5.789	0.317	0.317	0.000	0.000	0.000	0.000
11	C	11	ASP	-1	-0.939	-0.975	8.068	-0.319	-0.319	0.000	0.000	0.000	0.000
12	C	12	GLY	0	-0.072	-0.025	9.318	0.077	0.077	0.000	0.000	0.000	0.000
13	C	13	GLU	-1	-0.945	-0.973	9.797	-0.384	-0.384	0.000	0.000	0.000	0.000
14	C	14	THR	0	-0.061	-0.032	5.279	0.037	0.037	0.000	0.000	0.000	0.000
15	C	15	LEU	0	0.006	-0.008	7.616	-0.085	-0.085	0.000	0.000	0.000	0.000
16	C	16	ASP	-1	-0.897	-0.948	5.561	-0.363	-0.363	0.000	0.000	0.000	0.000
17	C	17	SER	0	0.045	0.013	5.708	-0.298	-0.298	0.000	0.000	0.000	0.000
18	C	18	GLU	-1	-0.928	-0.951	6.498	0.299	0.299	0.000	0.000	0.000	0.000
19	C	19	LEU	0	-0.050	-0.027	1.950	2.497	-4.533	13.900	-1.604	-5.267	0.000
20	C	20	LEU	0	0.007	-0.001	2.827	1.173	0.667	0.364	1.218	-1.076	-0.009
21	C	21	ASN	0	-0.018	-0.005	5.044	0.410	0.484	-0.001	-0.003	-0.070	0.000
22	C	22	GLU	-1	-0.880	-0.961	2.327	-2.023	-1.144	2.591	-1.000	-2.470	-0.007
23	C	23	LEU	0	-0.044	-0.033	2.955	-0.898	0.694	0.343	-0.468	-1.466	-0.003
24	C	24	ALA	0	-0.049	-0.028	4.383	-0.522	-0.509	0.020	0.049	-0.082	0.000
25	C	25	HIS	0	-0.036	-0.001	7.174	-0.270	-0.270	0.000	0.000	0.000	0.000
26	C	26	ASN	0	0.030	0.042	4.296	-0.068	0.055	-0.001	-0.020	-0.102	0.000
27	C	27	PRO	0	0.037	0.001	7.060	0.249	0.249	0.000	0.000	0.000	0.000
28	C	28	GLU	-1	-0.935	-0.962	7.523	-0.771	-0.771	0.000	0.000	0.000	0.000
29	C	29	MET	0	-0.026	-0.023	2.927	-2.916	-1.851	2.299	-0.778	-2.586	0.003
30	C	30	GLN	0	0.046	0.020	5.891	-0.120	-0.057	-0.001	-0.003	-0.058	0.000
31	C	31	LYS	1	0.875	0.945	8.512	-0.243	-0.243	0.000	0.000	0.000	0.000
32	C	32	THR	0	-0.027	-0.010	7.041	-0.235	-0.235	0.000	0.000	0.000	0.000
33	C	33	TRP	0	0.038	0.022	5.985	-0.176	-0.176	0.000	0.000	0.000	0.000
34	C	34	GLU	-1	-0.884	-0.946	8.577	-0.074	-0.074	0.000	0.000	0.000	0.000
35	C	35	SER	0	-0.047	-0.038	12.275	-0.055	-0.055	0.000	0.000	0.000	0.000
36	C	36	TYR	0	0.001	-0.021	8.318	-0.057	-0.057	0.000	0.000	0.000	0.000
37	C	37	HIS	0	0.018	0.021	8.796	-0.036	-0.036	0.000	0.000	0.000	0.000
38	C	38	LEU	0	0.031	0.036	13.375	-0.010	-0.010	0.000	0.000	0.000	0.000
39	C	39	ILE	0	-0.039	-0.026	14.891	-0.008	-0.008	0.000	0.000	0.000	0.000
40	C	40	ARG	1	0.889	0.949	12.176	0.283	0.283	0.000	0.000	0.000	0.000
41	C	41	ASP	-1	-0.872	-0.940	16.755	-0.092	-0.092	0.000	0.000	0.000	0.000
42	C	42	SER	0	-0.069	-0.037	19.174	0.005	0.005	0.000	0.000	0.000	0.000
43	C	43	MET	0	-0.080	-0.046	19.183	-0.005	-0.005	0.000	0.000	0.000	0.000
44	C	44	ARG	1	0.904	0.953	16.561	0.183	0.183	0.000	0.000	0.000	0.000
45	C	45	GLY	0	-0.003	0.017	22.309	0.005	0.005	0.000	0.000	0.000	0.000
46	C	46	ASP	-1	-0.949	-0.961	21.023	-0.098	-0.098	0.000	0.000	0.000	0.000
47	C	47	THR	0	-0.081	-0.046	22.071	0.004	0.004	0.000	0.000	0.000	0.000
48	C	48	PRO	0	-0.024	-0.008	24.240	0.000	0.000	0.000	0.000	0.000	0.000
49	C	49	GLU	-1	-0.940	-0.975	27.287	-0.037	-0.037	0.000	0.000	0.000	0.000
50	C	50	VAL	0	-0.014	-0.014	28.674	0.000	0.000	0.000	0.000	0.000	0.000
51	C	51	LEU	0	-0.001	0.002	22.102	0.001	0.001	0.000	0.000	0.000	0.000
52	C	52	HIS	0	-0.031	-0.012	24.193	0.004	0.004	0.000	0.000	0.000	0.000
53	C	53	PHE	0	-0.007	-0.023	20.094	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	54	ASP	-1	-0.866	-0.929	20.659	0.011	0.011	0.000	0.000	0.000	0.000
55	C	55	ILE	0	0.040	0.017	20.773	0.004	0.004	0.000	0.000	0.000	0.000
56	C	56	SER	0	0.024	0.012	16.274	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	57	SER	0	-0.013	-0.001	18.812	0.003	0.003	0.000	0.000	0.000	0.000
58	C	58	ARG	1	0.953	0.964	20.316	-0.003	-0.003	0.000	0.000	0.000	0.000
59	C	59	VAL	0	-0.024	-0.007	20.270	-0.002	-0.002	0.000	0.000	0.000	0.000
60	C	60	MET	0	0.021	0.004	16.966	-0.007	-0.007	0.000	0.000	0.000	0.000
61	C	61	ALA	0	0.025	0.019	20.325	0.000	0.000	0.000	0.000	0.000	0.000
62	C	62	ALA	0	-0.045	-0.029	23.500	-0.002	-0.002	0.000	0.000	0.000	0.000
63	C	63	ILE	0	-0.030	-0.008	20.347	-0.003	-0.003	0.000	0.000	0.000	0.000
64	C	64	GLU	-1	-0.961	-0.990	20.257	0.070	0.070	0.000	0.000	0.000	0.000
65	C	65	GLU	-1	-1.008	-0.989	23.739	0.025	0.025	0.000	0.000	0.000	0.000
66	C	66	GLU	-1	-1.099	-1.033	25.621	0.000	0.000	0.000	0.000	0.000	0.000

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