FMO DATABASE

FMODB ID: QVYNY

Calculation Name: 2OVI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OVI

Chain ID: A

ChEMBL ID:

UniProt ID: Q8X5N5

Base Structure: X-ray

Registration Date: 2023-09-21

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

DOI:

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	158
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1522280.996053
FMO2-HF: Nuclear repulsion	1460169.472144
FMO2-HF: Total energy	-62111.523909
FMO2-MP2: Total energy	-62292.248485

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(A:4:VAL)

Summations of interaction energy for fragment #1(A:4:VAL)

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.
-7.381	-1.261	3.013	-2.865	-6.267	-0.015

Interaction energy analysis for fragmet #1(A:4:VAL)

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 : 0.000

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

Sort

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	A	6	LEU	0	0.090	0.043	2.638	-4.053	-1.367	0.732	-1.511	-1.907	-0.006
4	A	7	GLN	0	-0.003	-0.001	5.041	-0.286	-0.145	-0.001	-0.004	-0.136	0.000
5	A	8	GLU	-1	-0.949	-0.966	2.468	-0.652	-0.022	0.768	-0.307	-1.091	-0.001
6	A	9	PHE	0	-0.024	-0.012	2.314	-1.786	-0.138	1.251	-0.868	-2.031	-0.006
7	A	10	LEU	0	-0.021	-0.015	3.323	0.794	0.562	0.102	0.362	-0.231	0.000
8	A	11	LYS	1	0.904	0.943	6.560	0.470	0.470	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.027	0.000	5.118	0.165	0.165	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-1.029	-1.015	7.492	-0.382	-0.382	0.000	0.000	0.000	0.000
11	A	14	PRO	0	-0.048	-0.008	7.414	0.063	0.063	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.912	-0.945	9.196	-0.448	-0.448	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.062	0.020	12.093	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	17	THR	0	-0.052	-0.028	13.898	0.024	0.024	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.050	0.000	12.218	-0.080	-0.080	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.773	-0.871	13.258	-0.433	-0.433	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.004	0.011	12.535	0.001	0.001	0.000	0.000	0.000	0.000
18	A	21	VAL	0	-0.002	-0.005	7.802	-0.091	-0.091	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.019	-0.022	10.055	-0.107	-0.107	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.870	-0.934	12.181	-0.535	-0.535	0.000	0.000	0.000	0.000
21	A	24	GLN	0	-0.057	-0.011	8.492	-0.064	-0.064	0.000	0.000	0.000	0.000
22	A	25	TYR	0	-0.086	-0.045	2.739	-0.724	0.523	0.161	-0.537	-0.871	-0.002
23	A	26	ASN	0	-0.074	-0.030	9.223	0.173	0.173	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.004	-0.005	10.879	0.125	0.125	0.000	0.000	0.000	0.000
25	A	28	THR	0	0.022	0.020	13.623	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.014	-0.006	14.250	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.025	0.001	15.273	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.840	-0.948	12.831	-0.200	-0.200	0.000	0.000	0.000	0.000
29	A	32	VAL	0	0.020	0.031	10.171	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	33	VAL	0	-0.028	-0.022	11.728	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.850	0.946	14.115	0.180	0.180	0.000	0.000	0.000	0.000
32	A	35	ASN	0	-0.057	-0.050	9.118	0.085	0.085	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.005	0.017	10.188	-0.080	-0.080	0.000	0.000	0.000	0.000
34	A	37	PRO	0	-0.017	-0.012	10.621	0.076	0.076	0.000	0.000	0.000	0.000
35	A	38	SER	0	0.001	-0.019	13.472	0.008	0.008	0.000	0.000	0.000	0.000
36	A	39	SER	0	-0.015	0.031	15.450	0.037	0.037	0.000	0.000	0.000	0.000
37	A	40	THR	0	-0.001	0.005	17.674	0.034	0.034	0.000	0.000	0.000	0.000
38	A	41	VAL	0	-0.010	0.004	18.899	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	42	VAL	0	0.020	0.015	21.318	0.018	0.018	0.000	0.000	0.000	0.000
40	A	43	PRO	0	0.027	-0.003	24.832	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.028	0.011	26.916	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.963	-0.980	29.103	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.934	0.969	29.016	0.062	0.062	0.000	0.000	0.000	0.000
44	A	47	PHE	0	-0.005	-0.006	30.730	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.765	-0.866	31.850	-0.069	-0.069	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.013	0.004	32.735	0.000	0.000	0.000	0.000	0.000	0.000
47	A	50	VAL	0	-0.012	0.001	28.376	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	51	TRP	0	-0.020	-0.034	31.518	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.885	-0.959	33.646	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.057	-0.038	33.061	0.003	0.003	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.016	-0.015	30.280	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	55	CYS	0	-0.137	-0.045	33.529	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.926	-0.951	36.882	-0.064	-0.064	0.000	0.000	0.000	0.000
54	A	57	TRP	0	-0.057	-0.026	29.008	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.061	0.057	35.842	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	59	ASN	0	-0.050	-0.043	35.718	0.000	0.000	0.000	0.000	0.000	0.000
57	A	60	VAL	0	0.005	0.028	30.837	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	61	THR	0	0.047	0.020	29.026	0.010	0.010	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.013	-0.011	29.056	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.002	0.006	24.998	0.001	0.001	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.001	-0.002	27.763	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	65	HIS	0	0.007	-0.004	22.386	0.005	0.005	0.000	0.000	0.000	0.000
63	A	66	THR	0	-0.044	0.005	26.175	0.002	0.002	0.000	0.000	0.000	0.000
64	A	67	ALA	0	-0.019	-0.022	25.704	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.902	-0.956	26.769	-0.156	-0.156	0.000	0.000	0.000	0.000
66	A	69	VAL	0	-0.038	-0.030	28.696	0.007	0.007	0.000	0.000	0.000	0.000
67	A	70	ILE	0	0.024	0.011	25.123	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.043	-0.013	28.278	0.006	0.006	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.909	-0.976	28.428	-0.184	-0.184	0.000	0.000	0.000	0.000
70	A	73	PHE	0	-0.001	-0.007	31.368	0.009	0.009	0.000	0.000	0.000	0.000
71	A	74	SER	0	-0.006	0.001	32.785	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	75	GLY	0	-0.025	-0.026	34.684	0.006	0.006	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.936	-0.966	35.793	-0.082	-0.082	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.038	0.017	32.929	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	78	PRO	0	-0.011	-0.009	36.198	0.006	0.006	0.000	0.000	0.000	0.000
76	A	79	SER	0	0.057	0.049	37.976	0.000	0.000	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.029	-0.007	39.393	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	81	PHE	0	-0.063	-0.027	40.321	0.003	0.003	0.000	0.000	0.000	0.000
79	A	82	HIS	0	0.010	-0.008	36.295	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.886	0.931	41.431	0.047	0.047	0.000	0.000	0.000	0.000
81	A	84	HIS	0	0.007	0.002	43.273	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.079	0.045	40.754	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	TYR	0	-0.067	-0.023	37.990	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	87	PHE	0	0.047	0.033	36.247	0.004	0.004	0.000	0.000	0.000	0.000
85	A	88	ASN	0	-0.043	-0.024	38.299	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	89	LEU	0	0.039	0.021	36.523	0.002	0.002	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.868	0.925	40.514	0.062	0.062	0.000	0.000	0.000	0.000
88	A	91	GLY	0	-0.012	-0.019	42.755	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.963	0.995	40.462	0.077	0.077	0.000	0.000	0.000	0.000
90	A	93	HIS	0	-0.003	0.003	40.899	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	94	GLY	0	-0.001	0.003	41.338	0.003	0.003	0.000	0.000	0.000	0.000
92	A	95	MET	0	0.012	0.026	33.851	0.000	0.000	0.000	0.000	0.000	0.000
93	A	96	SER	0	-0.021	-0.019	39.576	0.004	0.004	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.031	0.021	38.874	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	98	HIS	0	-0.049	-0.048	38.110	0.003	0.003	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.062	0.042	32.365	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.924	0.960	33.436	0.082	0.082	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.060	0.026	32.653	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.917	-0.950	32.480	-0.059	-0.059	0.000	0.000	0.000	0.000
100	A	103	ASN	0	-0.066	-0.034	30.387	0.007	0.007	0.000	0.000	0.000	0.000
101	A	104	CYS	0	-0.049	-0.015	27.075	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	105	THR	0	0.012	-0.021	24.639	0.007	0.007	0.000	0.000	0.000	0.000
103	A	106	HIS	0	-0.007	0.009	22.569	0.001	0.001	0.000	0.000	0.000	0.000
104	A	107	ILE	0	0.022	0.023	24.478	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	108	ALA	0	-0.022	-0.005	19.621	0.005	0.005	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.008	0.009	21.648	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	110	ILE	0	-0.034	-0.028	16.988	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.804	-0.893	18.277	-0.171	-0.171	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.896	0.958	12.229	0.545	0.545	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.942	1.012	15.858	0.307	0.307	0.000	0.000	0.000	0.000
111	A	114	PHE	0	-0.013	-0.012	15.641	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	115	MET	0	0.024	0.010	17.096	0.038	0.038	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.045	-0.004	18.081	0.030	0.030	0.000	0.000	0.000	0.000
114	A	117	MET	0	-0.041	-0.028	19.801	0.031	0.031	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.877	-0.928	20.424	-0.251	-0.251	0.000	0.000	0.000	0.000
116	A	119	THR	0	-0.070	-0.031	18.951	0.027	0.027	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.112	0.053	20.997	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.057	-0.030	21.002	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	ILE	0	0.030	0.013	22.684	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.053	-0.027	19.077	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	124	PHE	0	0.061	0.027	23.200	0.010	0.010	0.000	0.000	0.000	0.000
122	A	125	PHE	0	0.008	-0.009	18.549	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	126	ASN	0	0.086	0.039	24.051	0.013	0.013	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.965	0.967	23.971	0.079	0.079	0.000	0.000	0.000	0.000
125	A	128	GLU	-1	-0.964	-0.973	22.967	-0.120	-0.120	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.023	0.016	19.836	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	130	SER	0	0.010	-0.005	19.288	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.027	-0.027	21.292	0.018	0.018	0.000	0.000	0.000	0.000
129	A	132	MET	0	-0.068	-0.018	23.050	0.006	0.006	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.006	-0.008	26.171	0.006	0.006	0.000	0.000	0.000	0.000
131	A	134	LYS	1	0.863	0.910	19.842	0.294	0.294	0.000	0.000	0.000	0.000
132	A	135	ILE	0	0.030	0.035	25.689	0.011	0.011	0.000	0.000	0.000	0.000
133	A	136	PHE	0	-0.034	-0.016	21.518	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.004	-0.003	26.274	0.012	0.012	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.015	0.019	28.254	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.772	0.874	23.903	0.196	0.196	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.759	-0.891	30.853	-0.104	-0.104	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.929	-0.953	33.671	-0.102	-0.102	0.000	0.000	0.000	0.000
139	A	142	HIS	0	-0.063	-0.045	33.624	0.004	0.004	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.825	0.899	29.042	0.127	0.127	0.000	0.000	0.000	0.000
141	A	144	GLN	0	0.006	0.019	28.070	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	145	LEU	0	0.023	0.009	24.471	0.004	0.004	0.000	0.000	0.000	0.000
143	A	146	LEU	0	0.056	0.051	28.983	0.007	0.007	0.000	0.000	0.000	0.000
144	A	147	SER	0	0.018	-0.005	31.218	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.871	-0.935	32.075	-0.091	-0.091	0.000	0.000	0.000	0.000
146	A	149	GLN	0	0.015	-0.023	30.860	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	150	VAL	0	0.004	0.005	26.424	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	151	SER	0	0.016	0.021	28.379	0.002	0.002	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.050	0.036	30.673	0.004	0.004	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.010	-0.013	22.766	0.002	0.002	0.000	0.000	0.000	0.000
151	A	154	HIS	0	-0.060	-0.061	24.093	0.013	0.013	0.000	0.000	0.000	0.000
152	A	155	THR	0	-0.047	-0.022	27.460	0.008	0.008	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.031	-0.015	28.666	0.006	0.006	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.001	-0.008	24.316	0.003	0.003	0.000	0.000	0.000	0.000
155	A	158	ALA	0	-0.032	-0.023	26.267	0.005	0.005	0.000	0.000	0.000	0.000
156	A	159	SER	0	-0.064	-0.037	27.858	0.007	0.007	0.000	0.000	0.000	0.000
157	A	160	LEU	0	-0.087	-0.029	26.766	0.006	0.006	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.863	0.926	20.059	0.136	0.136	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:VAL)