FMO DATABASE

FMODB ID: G6NQ1

Calculation Name: 2OV7-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OV7

Chain ID: C

ChEMBL ID:

UniProt ID: P27150

Base Structure: X-ray

Registration Date: 2023-06-21

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1041490.520684
FMO2-HF: Nuclear repulsion	993136.027177
FMO2-HF: Total energy	-48354.493508
FMO2-MP2: Total energy	-48498.783024

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:10:LEU)

Summations of interaction energy for fragment #1(C:10:LEU)

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.
-8.243	-0.523	1.79	-3.23	-6.281	-0.009

Interaction energy analysis for fragmet #1(C:10:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.002

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	12	GLU	-1	-0.933	-0.953	3.019	-2.600	0.871	0.036	-1.636	-1.871	0.003
4	C	13	LYS	1	0.939	0.978	3.898	0.049	0.288	-0.001	-0.022	-0.216	0.000
5	C	14	VAL	0	-0.059	-0.029	4.799	-0.183	-0.038	-0.001	-0.021	-0.123	0.000
6	C	15	ASP	-1	-0.823	-0.925	7.157	0.353	0.353	0.000	0.000	0.000	0.000
7	C	16	PRO	0	-0.007	-0.004	10.538	-0.057	-0.057	0.000	0.000	0.000	0.000
8	C	17	ASN	0	-0.036	-0.024	12.403	0.000	0.000	0.000	0.000	0.000	0.000
9	C	18	LYS	1	0.833	0.925	12.971	0.237	0.237	0.000	0.000	0.000	0.000
10	C	19	ILE	0	-0.063	-0.034	14.337	-0.020	-0.020	0.000	0.000	0.000	0.000
11	C	20	TYR	0	0.026	0.024	9.312	0.021	0.021	0.000	0.000	0.000	0.000
12	C	21	THR	0	-0.010	-0.037	14.962	0.019	0.019	0.000	0.000	0.000	0.000
13	C	22	ILE	0	-0.016	-0.020	15.940	-0.037	-0.037	0.000	0.000	0.000	0.000
14	C	23	ASP	-1	-0.856	-0.936	16.495	-0.233	-0.233	0.000	0.000	0.000	0.000
15	C	24	GLU	-1	-0.769	-0.834	13.367	-0.283	-0.283	0.000	0.000	0.000	0.000
16	C	25	ALA	0	0.014	-0.004	11.495	-0.076	-0.076	0.000	0.000	0.000	0.000
17	C	26	ALA	0	-0.008	0.003	11.389	-0.086	-0.086	0.000	0.000	0.000	0.000
18	C	27	HIS	0	-0.057	-0.044	12.072	-0.010	-0.010	0.000	0.000	0.000	0.000
19	C	28	LEU	0	0.014	0.015	5.882	-0.035	-0.035	0.000	0.000	0.000	0.000
20	C	29	VAL	0	-0.004	-0.016	6.850	-0.255	-0.255	0.000	0.000	0.000	0.000
21	C	30	LYS	1	0.834	0.912	7.647	0.465	0.465	0.000	0.000	0.000	0.000
22	C	31	GLU	-1	-0.958	-0.975	5.733	-1.089	-1.089	0.000	0.000	0.000	0.000
23	C	32	LEU	0	-0.063	-0.013	2.406	-1.713	-0.452	0.679	-0.540	-1.400	-0.001
24	C	33	ALA	0	-0.015	-0.004	2.745	-1.919	-0.575	0.742	-0.695	-1.392	-0.011
25	C	34	THR	0	-0.025	-0.038	4.552	-0.382	-0.220	-0.001	-0.011	-0.150	0.000
26	C	35	ALA	0	0.034	0.018	5.640	0.188	0.188	0.000	0.000	0.000	0.000
27	C	36	LYS	1	0.880	0.945	8.351	0.419	0.419	0.000	0.000	0.000	0.000
28	C	37	PHE	0	-0.002	-0.008	9.366	0.103	0.103	0.000	0.000	0.000	0.000
29	C	38	ASP	-1	-0.780	-0.877	9.844	-0.419	-0.419	0.000	0.000	0.000	0.000
30	C	39	GLU	-1	-0.766	-0.858	7.129	-0.561	-0.561	0.000	0.000	0.000	0.000
31	C	40	THR	0	-0.028	-0.026	10.582	0.025	0.025	0.000	0.000	0.000	0.000
32	C	41	VAL	0	-0.010	-0.010	10.923	-0.007	-0.007	0.000	0.000	0.000	0.000
33	C	42	GLU	-1	-0.843	-0.937	12.202	-0.114	-0.114	0.000	0.000	0.000	0.000
34	C	43	VAL	0	-0.019	-0.021	13.695	-0.024	-0.024	0.000	0.000	0.000	0.000
35	C	44	HIS	0	-0.020	-0.006	14.421	0.054	0.054	0.000	0.000	0.000	0.000
36	C	45	ALA	0	0.021	0.005	17.172	-0.004	-0.004	0.000	0.000	0.000	0.000
37	C	46	LYS	1	0.942	0.979	20.374	-0.012	-0.012	0.000	0.000	0.000	0.000
38	C	47	LEU	0	0.035	-0.001	22.096	-0.004	-0.004	0.000	0.000	0.000	0.000
39	C	48	GLY	0	-0.099	-0.066	25.873	0.009	0.009	0.000	0.000	0.000	0.000
40	C	49	ILE	0	0.012	0.019	28.418	0.000	0.000	0.000	0.000	0.000	0.000
41	C	50	ASP	-1	-0.799	-0.902	30.620	0.002	0.002	0.000	0.000	0.000	0.000
42	C	51	PRO	0	-0.011	0.005	29.476	-0.002	-0.002	0.000	0.000	0.000	0.000
43	C	52	ARG	1	0.825	0.898	32.419	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	53	ARG	1	0.777	0.888	35.846	0.011	0.011	0.000	0.000	0.000	0.000
45	C	54	SER	0	-0.015	-0.016	35.723	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	55	ASP	-1	-0.802	-0.891	37.187	-0.012	-0.012	0.000	0.000	0.000	0.000
47	C	56	GLN	0	-0.041	-0.012	33.705	-0.004	-0.004	0.000	0.000	0.000	0.000
48	C	57	ASN	0	-0.027	-0.013	31.409	0.004	0.004	0.000	0.000	0.000	0.000
49	C	58	VAL	0	0.015	0.008	28.215	-0.003	-0.003	0.000	0.000	0.000	0.000
50	C	59	ARG	1	0.933	0.943	29.597	0.033	0.033	0.000	0.000	0.000	0.000
51	C	60	GLY	0	0.014	0.014	29.232	0.003	0.003	0.000	0.000	0.000	0.000
52	C	61	THR	0	-0.023	-0.017	28.176	-0.002	-0.002	0.000	0.000	0.000	0.000
53	C	62	VAL	0	0.039	0.039	24.078	0.003	0.003	0.000	0.000	0.000	0.000
54	C	63	SER	0	-0.038	-0.025	27.291	-0.002	-0.002	0.000	0.000	0.000	0.000
55	C	64	LEU	0	-0.017	-0.008	21.581	0.001	0.001	0.000	0.000	0.000	0.000
56	C	65	PRO	0	0.025	0.016	24.569	0.005	0.005	0.000	0.000	0.000	0.000
57	C	66	HIS	0	-0.014	0.005	22.404	0.006	0.006	0.000	0.000	0.000	0.000
58	C	67	GLY	0	0.045	0.022	22.805	-0.014	-0.014	0.000	0.000	0.000	0.000
59	C	159	GLY	0	-0.034	-0.009	24.398	0.010	0.010	0.000	0.000	0.000	0.000
60	C	160	ARG	1	0.909	0.941	26.031	0.075	0.075	0.000	0.000	0.000	0.000
61	C	161	ILE	0	0.076	0.057	21.151	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	162	GLU	-1	-0.951	-0.979	25.080	-0.079	-0.079	0.000	0.000	0.000	0.000
63	C	163	PHE	0	-0.024	-0.009	24.136	-0.004	-0.004	0.000	0.000	0.000	0.000
64	C	164	ARG	1	0.943	0.947	24.864	0.049	0.049	0.000	0.000	0.000	0.000
65	C	165	ASN	0	-0.020	0.020	25.143	-0.005	-0.005	0.000	0.000	0.000	0.000
66	C	166	ASP	-1	-0.809	-0.892	23.119	-0.016	-0.016	0.000	0.000	0.000	0.000
67	C	167	LYS	1	0.936	0.949	26.747	-0.002	-0.002	0.000	0.000	0.000	0.000
68	C	168	THR	0	0.026	0.005	24.001	0.001	0.001	0.000	0.000	0.000	0.000
69	C	169	GLY	0	0.012	0.021	26.494	0.001	0.001	0.000	0.000	0.000	0.000
70	C	170	ALA	0	-0.033	-0.021	21.128	-0.002	-0.002	0.000	0.000	0.000	0.000
71	C	171	ILE	0	0.034	0.029	21.721	0.001	0.001	0.000	0.000	0.000	0.000
72	C	172	HIS	1	0.799	0.865	17.625	0.038	0.038	0.000	0.000	0.000	0.000
73	C	173	ALA	0	0.063	0.046	19.029	-0.001	-0.001	0.000	0.000	0.000	0.000
74	C	174	PRO	0	0.017	0.028	16.335	-0.014	-0.014	0.000	0.000	0.000	0.000
75	C	175	VAL	0	-0.010	-0.017	16.425	0.017	0.017	0.000	0.000	0.000	0.000
76	C	176	GLY	0	0.020	0.016	16.829	0.006	0.006	0.000	0.000	0.000	0.000
77	C	177	LYS	1	0.897	0.946	13.947	0.247	0.247	0.000	0.000	0.000	0.000
78	C	178	ALA	0	0.094	0.045	10.070	0.008	0.008	0.000	0.000	0.000	0.000
79	C	179	SER	0	-0.054	-0.014	12.037	-0.027	-0.027	0.000	0.000	0.000	0.000
80	C	180	PHE	0	-0.004	-0.007	14.160	0.043	0.043	0.000	0.000	0.000	0.000
81	C	181	PRO	0	-0.032	-0.012	15.321	-0.042	-0.042	0.000	0.000	0.000	0.000
82	C	182	PRO	0	0.086	0.033	14.562	0.015	0.015	0.000	0.000	0.000	0.000
83	C	183	GLU	-1	-0.801	-0.904	16.356	-0.220	-0.220	0.000	0.000	0.000	0.000
84	C	184	LYS	1	0.869	0.941	19.457	0.243	0.243	0.000	0.000	0.000	0.000
85	C	185	LEU	0	-0.020	-0.006	14.911	0.017	0.017	0.000	0.000	0.000	0.000
86	C	186	ALA	0	0.019	0.003	18.047	0.016	0.016	0.000	0.000	0.000	0.000
87	C	187	ASP	-1	-0.806	-0.896	19.073	-0.154	-0.154	0.000	0.000	0.000	0.000
88	C	188	ASN	0	-0.054	-0.039	19.893	0.029	0.029	0.000	0.000	0.000	0.000
89	C	189	ILE	0	0.028	0.008	15.446	0.018	0.018	0.000	0.000	0.000	0.000
90	C	190	ARG	1	0.872	0.926	19.810	0.190	0.190	0.000	0.000	0.000	0.000
91	C	191	ALA	0	-0.012	-0.005	22.732	0.016	0.016	0.000	0.000	0.000	0.000
92	C	192	PHE	0	0.004	-0.004	20.553	0.014	0.014	0.000	0.000	0.000	0.000
93	C	193	ILE	0	0.003	0.012	20.326	0.014	0.014	0.000	0.000	0.000	0.000
94	C	194	ARG	1	0.966	0.973	24.323	0.090	0.090	0.000	0.000	0.000	0.000
95	C	195	ALA	0	0.007	0.018	26.886	0.008	0.008	0.000	0.000	0.000	0.000
96	C	196	LEU	0	-0.031	-0.008	23.535	0.008	0.008	0.000	0.000	0.000	0.000
97	C	197	GLU	-1	-0.885	-0.961	27.255	-0.050	-0.050	0.000	0.000	0.000	0.000
98	C	198	ALA	0	-0.074	-0.018	29.453	0.006	0.006	0.000	0.000	0.000	0.000
99	C	199	HIS	0	-0.017	-0.004	30.382	0.007	0.007	0.000	0.000	0.000	0.000
100	C	200	LYS	1	0.859	0.921	30.751	0.048	0.048	0.000	0.000	0.000	0.000
101	C	201	PRO	0	-0.001	-0.004	32.259	0.002	0.002	0.000	0.000	0.000	0.000
102	C	202	GLU	-1	-0.850	-0.908	35.023	-0.016	-0.016	0.000	0.000	0.000	0.000
103	C	203	GLY	0	-0.023	-0.017	38.773	0.003	0.003	0.000	0.000	0.000	0.000
104	C	204	ALA	0	0.005	-0.009	34.181	0.002	0.002	0.000	0.000	0.000	0.000
105	C	205	LYS	1	0.916	0.958	34.821	0.008	0.008	0.000	0.000	0.000	0.000
106	C	206	GLY	0	0.057	0.033	32.809	0.004	0.004	0.000	0.000	0.000	0.000
107	C	207	THR	0	-0.035	-0.009	28.042	-0.002	-0.002	0.000	0.000	0.000	0.000
108	C	208	PHE	0	0.028	0.016	27.722	0.005	0.005	0.000	0.000	0.000	0.000
109	C	209	LEU	0	0.034	0.034	22.409	0.001	0.001	0.000	0.000	0.000	0.000
110	C	210	ARG	1	0.902	0.959	23.857	-0.007	-0.007	0.000	0.000	0.000	0.000
111	C	211	SER	0	-0.028	-0.045	18.594	0.003	0.003	0.000	0.000	0.000	0.000
112	C	212	VAL	0	0.027	0.021	17.580	0.007	0.007	0.000	0.000	0.000	0.000
113	C	213	TYR	0	-0.023	-0.017	13.061	0.013	0.013	0.000	0.000	0.000	0.000
114	C	214	VAL	0	0.031	0.018	11.344	0.015	0.015	0.000	0.000	0.000	0.000
115	C	215	THR	0	0.027	0.018	8.969	-0.049	-0.049	0.000	0.000	0.000	0.000
116	C	216	THR	0	-0.008	0.009	5.844	0.063	0.063	0.000	0.000	0.000	0.000
117	C	217	THR	0	0.010	-0.006	8.740	0.058	0.058	0.000	0.000	0.000	0.000
118	C	218	MET	0	-0.067	-0.019	6.658	0.077	0.077	0.000	0.000	0.000	0.000
119	C	219	GLY	0	0.005	0.019	3.785	-0.037	0.109	0.002	-0.039	-0.109	0.000
120	C	220	PRO	0	-0.017	-0.009	2.664	-0.774	0.178	0.334	-0.266	-1.020	0.000
121	C	221	SER	0	0.008	-0.001	5.702	-0.201	-0.201	0.000	0.000	0.000	0.000
122	C	222	VAL	0	0.043	0.022	7.829	0.049	0.049	0.000	0.000	0.000	0.000
123	C	223	ARG	1	0.912	0.968	10.235	0.054	0.054	0.000	0.000	0.000	0.000
124	C	224	ILE	0	-0.013	-0.007	13.916	-0.020	-0.020	0.000	0.000	0.000	0.000
125	C	225	ASN	0	-0.017	-0.015	16.158	0.039	0.039	0.000	0.000	0.000	0.000
126	C	226	PRO	0	-0.010	-0.019	19.799	-0.010	-0.010	0.000	0.000	0.000	0.000
127	C	227	HIS	0	-0.013	-0.014	22.145	-0.002	-0.002	0.000	0.000	0.000	0.000
128	C	228	SER	0	-0.007	0.021	20.653	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:10:LEU)