FMO DATABASE

FMODB ID: 4J9LN

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1520512.423693
FMO2-HF: Nuclear repulsion	1458398.634528
FMO2-HF: Total energy	-62113.789165
FMO2-MP2: Total energy	-62294.228066

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.
-8.236	-2.133	3.687	-3.074	-6.716	-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 : 0.020 / q_NPA : 0.003

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	0.093	0.040	2.757	-3.968	-1.470	0.438	-1.348	-1.588	-0.005
4	A	7	GLN	0	0.018	-0.003	5.087	-0.430	-0.271	-0.001	-0.005	-0.152	0.000
5	A	8	GLU	-1	-0.903	-0.918	2.478	-0.185	0.385	0.694	-0.296	-0.969	0.001
6	A	9	PHE	0	0.006	0.020	2.365	-2.278	-0.686	2.252	-1.126	-2.718	-0.009
7	A	10	LEU	0	0.021	0.002	3.343	0.870	0.544	0.122	0.440	-0.236	0.000
8	A	11	LYS	1	0.794	0.869	6.064	0.217	0.217	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.068	-0.044	4.852	0.178	0.178	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.857	-0.930	7.724	-0.511	-0.511	0.000	0.000	0.000	0.000
11	A	14	PRO	0	-0.013	0.031	6.917	0.068	0.068	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.842	-0.927	8.930	-0.400	-0.400	0.000	0.000	0.000	0.000
13	A	16	GLY	0	-0.019	-0.004	11.409	-0.085	-0.085	0.000	0.000	0.000	0.000
14	A	17	THR	0	-0.039	-0.049	14.057	0.018	0.018	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.037	0.002	12.555	-0.071	-0.071	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.791	-0.876	13.347	-0.423	-0.423	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.024	0.015	12.358	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	21	VAL	0	0.014	0.001	7.839	-0.100	-0.100	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.016	-0.013	9.955	-0.099	-0.099	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.895	-0.931	12.495	-0.533	-0.533	0.000	0.000	0.000	0.000
21	A	24	GLN	0	-0.053	-0.035	8.679	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	25	TYR	0	-0.077	-0.048	2.746	-1.239	0.371	0.182	-0.739	-1.053	-0.002
23	A	26	ASN	0	-0.095	-0.041	9.216	0.186	0.186	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.013	-0.006	10.940	0.132	0.132	0.000	0.000	0.000	0.000
25	A	28	THR	0	0.023	0.020	13.878	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.035	0.004	14.389	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.028	-0.002	15.461	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.766	-0.852	12.889	-0.152	-0.152	0.000	0.000	0.000	0.000
29	A	32	VAL	0	-0.006	0.015	10.450	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	33	VAL	0	0.000	-0.005	11.838	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.758	0.853	14.098	0.147	0.147	0.000	0.000	0.000	0.000
32	A	35	ASN	0	-0.050	-0.042	8.894	0.076	0.076	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.015	0.020	9.802	-0.090	-0.090	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.013	0.008	10.778	0.068	0.068	0.000	0.000	0.000	0.000
35	A	38	SER	0	-0.004	-0.023	13.323	0.006	0.006	0.000	0.000	0.000	0.000
36	A	39	SER	0	-0.036	0.006	15.258	0.039	0.039	0.000	0.000	0.000	0.000
37	A	40	THR	0	0.027	0.023	17.466	0.038	0.038	0.000	0.000	0.000	0.000
38	A	41	VAL	0	-0.007	-0.004	18.682	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	42	VAL	0	0.010	0.015	21.345	0.018	0.018	0.000	0.000	0.000	0.000
40	A	43	PRO	0	0.008	-0.006	24.746	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.051	0.019	26.829	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.859	-0.920	29.258	-0.046	-0.046	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.832	0.912	29.112	0.050	0.050	0.000	0.000	0.000	0.000
44	A	47	PHE	0	0.023	-0.004	30.605	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.812	-0.892	31.819	-0.062	-0.062	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.001	-0.001	32.524	0.000	0.000	0.000	0.000	0.000	0.000
47	A	50	VAL	0	-0.002	0.015	28.244	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	51	TRP	0	-0.001	-0.024	31.324	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.876	-0.950	33.440	-0.064	-0.064	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.067	-0.042	32.880	0.002	0.002	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.015	-0.017	29.959	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	55	CYS	0	-0.129	-0.049	33.387	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.929	-0.957	36.810	-0.060	-0.060	0.000	0.000	0.000	0.000
54	A	57	TRP	0	-0.046	-0.016	28.545	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.037	0.039	35.764	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	59	ASN	0	-0.056	-0.044	35.863	0.000	0.000	0.000	0.000	0.000	0.000
57	A	60	VAL	0	0.018	0.026	30.715	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.008	-0.012	28.032	0.009	0.009	0.000	0.000	0.000	0.000
59	A	62	THR	0	0.000	0.000	29.143	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.020	-0.014	24.815	0.002	0.002	0.000	0.000	0.000	0.000
61	A	64	VAL	0	0.014	0.001	27.579	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	65	HIS	0	0.041	0.004	21.745	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	66	THR	0	-0.055	-0.028	26.075	0.012	0.012	0.000	0.000	0.000	0.000
64	A	67	ALA	0	-0.025	-0.006	25.577	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.888	-0.943	26.640	-0.153	-0.153	0.000	0.000	0.000	0.000
66	A	69	VAL	0	-0.039	-0.025	28.920	0.004	0.004	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.004	-0.001	24.645	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.032	-0.009	28.037	0.007	0.007	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.851	-0.929	28.413	-0.172	-0.172	0.000	0.000	0.000	0.000
70	A	73	PHE	0	-0.006	-0.007	31.359	0.008	0.008	0.000	0.000	0.000	0.000
71	A	74	SER	0	0.022	0.009	32.341	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	75	GLY	0	-0.022	-0.013	34.340	0.006	0.006	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.859	-0.900	35.488	-0.076	-0.076	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.041	0.026	32.732	0.001	0.001	0.000	0.000	0.000	0.000
75	A	78	PRO	0	-0.016	-0.006	36.126	0.005	0.005	0.000	0.000	0.000	0.000
76	A	79	SER	0	0.134	0.076	37.824	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.011	-0.017	39.486	0.001	0.001	0.000	0.000	0.000	0.000
78	A	81	PHE	0	-0.054	-0.031	40.380	0.004	0.004	0.000	0.000	0.000	0.000
79	A	82	HIS	0	0.004	-0.004	36.308	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.899	0.937	41.338	0.042	0.042	0.000	0.000	0.000	0.000
81	A	84	HIS	0	0.010	-0.001	42.786	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.077	0.058	40.418	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	TYR	0	-0.060	-0.037	37.628	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	87	PHE	0	0.056	0.038	36.387	0.004	0.004	0.000	0.000	0.000	0.000
85	A	88	ASN	0	-0.054	-0.030	38.209	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.011	0.001	36.157	0.002	0.002	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.852	0.913	40.487	0.058	0.058	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.002	-0.011	42.173	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.831	0.916	39.741	0.077	0.077	0.000	0.000	0.000	0.000
90	A	93	HIS	0	0.005	-0.003	40.772	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.012	0.010	41.150	0.003	0.003	0.000	0.000	0.000	0.000
92	A	95	MET	0	-0.024	0.016	33.501	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	96	SER	0	0.002	-0.009	39.446	0.005	0.005	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.040	0.026	38.794	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	98	HIS	0	-0.053	-0.039	38.230	0.003	0.003	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.047	0.034	32.443	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.836	0.924	33.791	0.069	0.069	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.039	0.020	32.546	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.870	-0.937	32.359	-0.053	-0.053	0.000	0.000	0.000	0.000
100	A	103	ASN	0	-0.038	-0.020	30.830	0.007	0.007	0.000	0.000	0.000	0.000
101	A	104	CYS	0	-0.068	-0.021	26.945	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	105	THR	0	0.020	-0.003	24.677	0.007	0.007	0.000	0.000	0.000	0.000
103	A	106	HIS	0	0.004	0.003	22.721	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	107	ILE	0	0.032	0.031	24.345	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	108	ALA	0	-0.028	-0.007	19.683	0.006	0.006	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.007	0.005	21.356	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	ILE	0	-0.036	-0.028	16.760	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.837	-0.916	17.977	-0.158	-0.158	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.808	0.903	11.997	0.558	0.558	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.810	0.888	15.737	0.282	0.282	0.000	0.000	0.000	0.000
111	A	114	PHE	0	-0.022	-0.014	15.445	-0.051	-0.051	0.000	0.000	0.000	0.000
112	A	115	MET	0	0.006	0.004	17.119	0.041	0.041	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.002	0.007	17.946	0.029	0.029	0.000	0.000	0.000	0.000
114	A	117	MET	0	-0.013	-0.005	19.547	0.027	0.027	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.789	-0.869	20.063	-0.249	-0.249	0.000	0.000	0.000	0.000
116	A	119	THR	0	-0.016	-0.010	19.213	0.029	0.029	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.082	0.049	20.679	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.035	-0.015	20.855	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	ILE	0	0.030	0.010	22.534	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.030	-0.006	19.361	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	124	PHE	0	0.047	0.017	23.361	0.009	0.009	0.000	0.000	0.000	0.000
122	A	125	PHE	0	0.010	-0.014	18.890	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	126	ASN	0	0.082	0.050	24.085	0.010	0.010	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.861	0.906	23.770	0.078	0.078	0.000	0.000	0.000	0.000
125	A	128	GLU	-1	-0.832	-0.898	22.965	-0.099	-0.099	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.016	0.014	19.619	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.046	-0.045	19.066	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.014	-0.004	21.331	0.019	0.019	0.000	0.000	0.000	0.000
129	A	132	MET	0	-0.059	-0.019	22.915	0.002	0.002	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.027	-0.008	26.033	0.007	0.007	0.000	0.000	0.000	0.000
131	A	134	LYS	1	0.858	0.928	20.514	0.270	0.270	0.000	0.000	0.000	0.000
132	A	135	ILE	0	0.021	0.018	25.423	0.010	0.010	0.000	0.000	0.000	0.000
133	A	136	PHE	0	-0.010	-0.014	21.411	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	137	LEU	0	0.016	0.006	25.791	0.012	0.012	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.027	0.022	28.197	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.778	0.876	23.651	0.189	0.189	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.734	-0.859	30.772	-0.097	-0.097	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.876	-0.943	33.251	-0.101	-0.101	0.000	0.000	0.000	0.000
139	A	142	HIS	0	-0.162	-0.077	33.262	0.004	0.004	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.859	0.926	28.675	0.120	0.120	0.000	0.000	0.000	0.000
141	A	144	GLN	0	-0.023	-0.006	27.933	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.007	-0.016	24.617	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	LEU	0	0.029	0.021	29.139	0.006	0.006	0.000	0.000	0.000	0.000
144	A	147	SER	0	0.048	0.019	30.866	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.905	-0.952	31.927	-0.086	-0.086	0.000	0.000	0.000	0.000
146	A	149	GLN	0	0.032	-0.006	30.885	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	150	VAL	0	0.010	0.013	26.430	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	151	SER	0	-0.025	-0.012	28.420	0.003	0.003	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.026	0.020	30.853	0.005	0.005	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.013	-0.014	22.191	0.004	0.004	0.000	0.000	0.000	0.000
151	A	154	HIS	0	-0.046	-0.045	23.586	0.012	0.012	0.000	0.000	0.000	0.000
152	A	155	THR	0	-0.035	-0.020	27.205	0.008	0.008	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.005	0.013	28.416	0.006	0.006	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.003	-0.011	23.830	0.003	0.003	0.000	0.000	0.000	0.000
155	A	158	ALA	0	-0.014	-0.008	25.548	0.004	0.004	0.000	0.000	0.000	0.000
156	A	159	SER	0	-0.068	-0.050	27.441	0.006	0.006	0.000	0.000	0.000	0.000
157	A	160	LEU	0	-0.044	-0.020	26.634	0.006	0.006	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.792	0.900	20.062	0.115	0.115	0.000	0.000	0.000	0.000

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