FMO DATABASE

FMODB ID: 14LKZ

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	OptHSide
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	-362415.595466
FMO2-HF: Nuclear repulsion	334518.724302
FMO2-HF: Total energy	-27896.871164
FMO2-MP2: Total energy	-27974.654672

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.
-14.785	-6.31	18.583	-6.346	-20.706	-0.036

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 : -0.015 / q_NPA : -0.001

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	0.920	0.933	2.764	-1.565	0.701	0.644	-1.263	-1.646	-0.003
4	C	4	GLU	-1	-0.954	-0.965	4.795	-0.600	-0.417	-0.001	-0.007	-0.174	0.000
5	C	5	GLN	0	0.048	0.020	2.504	-2.450	-0.398	2.175	-1.508	-2.720	-0.013
6	C	6	LEU	0	0.007	0.010	2.247	-2.383	-0.801	2.899	-1.360	-3.121	-0.005
7	C	7	SER	0	-0.006	-0.020	2.835	2.089	0.416	0.188	1.869	-0.385	0.000
8	C	8	ALA	0	0.020	0.015	6.252	0.153	0.153	0.000	0.000	0.000	0.000
9	C	9	LEU	0	-0.003	0.002	2.742	-0.432	0.073	0.298	-0.126	-0.677	-0.001
10	C	10	MET	0	-0.063	-0.021	6.006	0.250	0.250	0.000	0.000	0.000	0.000
11	C	11	ASP	-1	-0.906	-0.945	8.055	-0.382	-0.382	0.000	0.000	0.000	0.000
12	C	12	GLY	0	-0.064	-0.021	9.574	0.089	0.089	0.000	0.000	0.000	0.000
13	C	13	GLU	-1	-0.936	-0.968	9.869	-0.293	-0.293	0.000	0.000	0.000	0.000
14	C	14	THR	0	-0.070	-0.036	5.504	0.052	0.052	0.000	0.000	0.000	0.000
15	C	15	LEU	0	0.003	-0.012	7.668	-0.096	-0.096	0.000	0.000	0.000	0.000
16	C	16	ASP	-1	-0.879	-0.933	6.080	0.148	0.148	0.000	0.000	0.000	0.000
17	C	17	SER	0	0.051	0.016	6.301	-0.099	-0.099	0.000	0.000	0.000	0.000
18	C	18	GLU	-1	-0.937	-0.963	6.725	0.450	0.450	0.000	0.000	0.000	0.000
19	C	19	LEU	0	-0.065	-0.030	2.099	-0.749	-1.377	5.286	-0.873	-3.784	-0.001
20	C	20	LEU	0	-0.005	-0.002	3.466	-0.654	0.584	0.254	-0.515	-0.977	-0.006
21	C	21	ASN	0	0.004	-0.003	5.257	0.052	0.112	-0.001	-0.005	-0.054	0.000
22	C	22	GLU	-1	-0.846	-0.916	2.199	-1.848	-2.179	4.552	-1.208	-3.012	-0.004
23	C	23	LEU	0	-0.027	-0.030	2.361	-1.734	-0.041	0.822	-0.660	-1.855	-0.006
24	C	24	ALA	0	-0.052	-0.030	4.265	-0.493	-0.427	0.019	0.010	-0.094	-0.001
25	C	25	HIS	0	-0.064	-0.022	7.094	-0.251	-0.251	0.000	0.000	0.000	0.000
26	C	26	ASN	0	-0.022	-0.003	4.118	-0.074	0.075	0.000	-0.036	-0.112	0.000
27	C	27	PRO	0	0.055	0.011	7.026	0.115	0.115	0.000	0.000	0.000	0.000
28	C	28	GLU	-1	-0.870	-0.919	7.262	-0.790	-0.790	0.000	0.000	0.000	0.000
29	C	29	MET	0	-0.013	-0.014	3.077	-3.156	-1.880	1.449	-0.662	-2.062	0.004
30	C	30	GLN	0	0.039	0.019	6.120	-0.285	-0.248	-0.001	-0.002	-0.033	0.000
31	C	31	LYS	1	0.849	0.917	8.358	0.095	0.095	0.000	0.000	0.000	0.000
32	C	32	THR	0	-0.027	-0.014	6.773	-0.100	-0.100	0.000	0.000	0.000	0.000
33	C	33	TRP	0	0.055	0.027	5.809	-0.119	-0.119	0.000	0.000	0.000	0.000
34	C	34	GLU	-1	-0.876	-0.919	7.941	-0.176	-0.176	0.000	0.000	0.000	0.000
35	C	35	SER	0	-0.054	-0.047	11.506	0.014	0.014	0.000	0.000	0.000	0.000
36	C	36	TYR	0	0.005	-0.016	7.300	0.049	0.049	0.000	0.000	0.000	0.000
37	C	37	HIS	0	0.038	0.029	8.789	0.041	0.041	0.000	0.000	0.000	0.000
38	C	38	LEU	0	0.025	0.033	12.926	0.029	0.029	0.000	0.000	0.000	0.000
39	C	39	ILE	0	-0.042	-0.026	13.751	0.021	0.021	0.000	0.000	0.000	0.000
40	C	40	ARG	1	0.831	0.903	11.662	0.455	0.455	0.000	0.000	0.000	0.000
41	C	41	ASP	-1	-0.866	-0.937	16.208	-0.207	-0.207	0.000	0.000	0.000	0.000
42	C	42	SER	0	-0.081	-0.039	18.798	0.020	0.020	0.000	0.000	0.000	0.000
43	C	43	MET	0	-0.067	-0.044	18.354	0.005	0.005	0.000	0.000	0.000	0.000
44	C	44	ARG	1	0.893	0.954	16.647	0.255	0.255	0.000	0.000	0.000	0.000
45	C	45	GLY	0	-0.014	0.011	21.924	0.011	0.011	0.000	0.000	0.000	0.000
46	C	46	ASP	-1	-0.944	-0.965	20.674	-0.159	-0.159	0.000	0.000	0.000	0.000
47	C	47	THR	0	-0.041	-0.034	21.527	-0.008	-0.008	0.000	0.000	0.000	0.000
48	C	48	PRO	0	-0.054	-0.012	23.858	0.007	0.007	0.000	0.000	0.000	0.000
49	C	49	GLU	-1	-0.939	-0.978	26.787	-0.077	-0.077	0.000	0.000	0.000	0.000
50	C	50	VAL	0	-0.006	-0.009	28.117	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	51	LEU	0	-0.001	0.004	21.360	0.000	0.000	0.000	0.000	0.000	0.000
52	C	52	HIS	0	-0.049	-0.021	23.601	0.011	0.011	0.000	0.000	0.000	0.000
53	C	53	PHE	0	0.009	-0.018	19.495	-0.006	-0.006	0.000	0.000	0.000	0.000
54	C	54	ASP	-1	-0.805	-0.895	19.959	-0.076	-0.076	0.000	0.000	0.000	0.000
55	C	55	ILE	0	0.027	0.011	20.170	0.008	0.008	0.000	0.000	0.000	0.000
56	C	56	SER	0	0.034	0.019	15.881	0.010	0.010	0.000	0.000	0.000	0.000
57	C	57	SER	0	-0.021	-0.006	18.207	0.010	0.010	0.000	0.000	0.000	0.000
58	C	58	ARG	1	0.895	0.931	19.663	0.068	0.068	0.000	0.000	0.000	0.000
59	C	59	VAL	0	-0.026	-0.009	19.788	0.005	0.005	0.000	0.000	0.000	0.000
60	C	60	MET	0	0.013	0.001	16.404	-0.002	-0.002	0.000	0.000	0.000	0.000
61	C	61	ALA	0	0.021	0.018	19.787	0.007	0.007	0.000	0.000	0.000	0.000
62	C	62	ALA	0	-0.040	-0.026	22.928	0.004	0.004	0.000	0.000	0.000	0.000
63	C	63	ILE	0	-0.033	-0.012	19.925	0.001	0.001	0.000	0.000	0.000	0.000
64	C	64	GLU	-1	-0.953	-0.985	19.735	-0.007	-0.007	0.000	0.000	0.000	0.000
65	C	65	GLU	-1	-1.009	-0.988	23.276	-0.007	-0.007	0.000	0.000	0.000	0.000
66	C	66	GLU	-1	-1.091	-1.032	25.282	-0.030	-0.030	0.000	0.000	0.000	0.000

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