FMO DATABASE

FMODB ID: 852JY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1044692.775026
FMO2-HF: Nuclear repulsion	996337.622711
FMO2-HF: Total energy	-48355.152315
FMO2-MP2: Total energy	-48499.448316

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.
-7.881	-1.407	3.219	-2.874	-6.82	-0.013

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 : 0.031 / 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

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	C	12	GLU	-1	-0.942	-0.958	2.965	-3.469	-0.950	0.027	-1.047	-1.499	0.001
4	C	13	LYS	1	0.837	0.903	4.476	1.050	1.305	-0.001	-0.033	-0.221	0.000
5	C	14	VAL	0	-0.070	-0.036	4.851	0.172	0.172	0.000	0.000	0.000	0.000
6	C	15	ASP	-1	-0.805	-0.897	7.387	0.216	0.216	0.000	0.000	0.000	0.000
7	C	16	PRO	0	-0.003	-0.004	10.750	0.002	0.002	0.000	0.000	0.000	0.000
8	C	17	ASN	0	-0.058	-0.041	12.407	0.041	0.041	0.000	0.000	0.000	0.000
9	C	18	LYS	1	0.783	0.888	13.258	0.262	0.262	0.000	0.000	0.000	0.000
10	C	19	ILE	0	-0.057	-0.028	14.385	0.001	0.001	0.000	0.000	0.000	0.000
11	C	20	TYR	0	0.042	0.033	9.345	0.018	0.018	0.000	0.000	0.000	0.000
12	C	21	THR	0	-0.019	-0.041	15.009	0.031	0.031	0.000	0.000	0.000	0.000
13	C	22	ILE	0	0.007	-0.013	15.575	-0.024	-0.024	0.000	0.000	0.000	0.000
14	C	23	ASP	-1	-0.752	-0.857	16.074	-0.167	-0.167	0.000	0.000	0.000	0.000
15	C	24	GLU	-1	-0.743	-0.825	13.567	-0.269	-0.269	0.000	0.000	0.000	0.000
16	C	25	ALA	0	0.005	0.005	11.545	-0.065	-0.065	0.000	0.000	0.000	0.000
17	C	26	ALA	0	-0.016	-0.003	11.370	-0.044	-0.044	0.000	0.000	0.000	0.000
18	C	27	HIS	0	-0.058	-0.039	12.159	-0.005	-0.005	0.000	0.000	0.000	0.000
19	C	28	LEU	0	0.013	0.008	6.342	-0.040	-0.040	0.000	0.000	0.000	0.000
20	C	29	VAL	0	-0.011	-0.019	6.994	-0.157	-0.157	0.000	0.000	0.000	0.000
21	C	30	LYS	1	0.793	0.882	7.338	0.403	0.403	0.000	0.000	0.000	0.000
22	C	31	GLU	-1	-0.866	-0.906	5.288	-1.088	-1.088	0.000	0.000	0.000	0.000
23	C	32	LEU	0	-0.049	-0.008	2.360	-2.140	-0.681	1.125	-0.772	-1.812	-0.001
24	C	33	ALA	0	0.014	0.005	2.609	-1.036	-0.153	1.267	-0.570	-1.580	-0.014
25	C	34	THR	0	0.007	-0.039	4.186	-0.691	-0.432	0.000	-0.046	-0.214	0.000
26	C	35	ALA	0	0.015	0.011	5.252	0.238	0.251	-0.001	0.000	-0.012	0.000
27	C	36	LYS	1	0.842	0.921	7.717	0.306	0.306	0.000	0.000	0.000	0.000
28	C	37	PHE	0	0.003	-0.007	9.405	0.100	0.100	0.000	0.000	0.000	0.000
29	C	38	ASP	-1	-0.769	-0.849	10.027	-0.249	-0.249	0.000	0.000	0.000	0.000
30	C	39	GLU	-1	-0.776	-0.842	6.867	-0.144	-0.144	0.000	0.000	0.000	0.000
31	C	40	THR	0	-0.014	-0.008	10.309	-0.016	-0.016	0.000	0.000	0.000	0.000
32	C	41	VAL	0	-0.013	-0.010	10.553	0.007	0.007	0.000	0.000	0.000	0.000
33	C	42	GLU	-1	-0.874	-0.934	12.109	0.062	0.062	0.000	0.000	0.000	0.000
34	C	43	VAL	0	-0.011	-0.011	13.361	-0.011	-0.011	0.000	0.000	0.000	0.000
35	C	44	HIS	0	-0.003	0.005	14.402	0.022	0.022	0.000	0.000	0.000	0.000
36	C	45	ALA	0	0.010	-0.004	16.962	-0.007	-0.007	0.000	0.000	0.000	0.000
37	C	46	LYS	1	0.949	0.982	20.207	-0.095	-0.095	0.000	0.000	0.000	0.000
38	C	47	LEU	0	0.049	0.011	22.231	-0.008	-0.008	0.000	0.000	0.000	0.000
39	C	48	GLY	0	-0.033	-0.035	25.962	0.009	0.009	0.000	0.000	0.000	0.000
40	C	49	ILE	0	-0.018	0.016	28.839	-0.002	-0.002	0.000	0.000	0.000	0.000
41	C	50	ASP	-1	-0.769	-0.876	30.546	0.039	0.039	0.000	0.000	0.000	0.000
42	C	51	PRO	0	-0.015	-0.024	29.670	-0.003	-0.003	0.000	0.000	0.000	0.000
43	C	52	ARG	1	0.837	0.913	32.379	-0.031	-0.031	0.000	0.000	0.000	0.000
44	C	53	ARG	1	0.757	0.866	35.825	-0.020	-0.020	0.000	0.000	0.000	0.000
45	C	54	SER	0	-0.010	-0.016	35.811	0.001	0.001	0.000	0.000	0.000	0.000
46	C	55	ASP	-1	-0.821	-0.899	36.626	0.019	0.019	0.000	0.000	0.000	0.000
47	C	56	GLN	0	-0.045	-0.022	34.031	-0.004	-0.004	0.000	0.000	0.000	0.000
48	C	57	ASN	0	-0.034	-0.002	30.864	0.006	0.006	0.000	0.000	0.000	0.000
49	C	58	VAL	0	0.016	0.011	27.656	-0.004	-0.004	0.000	0.000	0.000	0.000
50	C	59	ARG	1	0.920	0.933	29.749	-0.010	-0.010	0.000	0.000	0.000	0.000
51	C	60	GLY	0	0.019	0.020	29.148	-0.002	-0.002	0.000	0.000	0.000	0.000
52	C	61	THR	0	-0.018	-0.007	27.615	0.001	0.001	0.000	0.000	0.000	0.000
53	C	62	VAL	0	0.031	0.025	23.463	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	63	SER	0	-0.046	-0.028	26.311	-0.002	-0.002	0.000	0.000	0.000	0.000
55	C	64	LEU	0	-0.026	-0.003	21.159	0.000	0.000	0.000	0.000	0.000	0.000
56	C	65	PRO	0	0.011	0.011	24.201	0.002	0.002	0.000	0.000	0.000	0.000
57	C	66	HIS	0	-0.002	0.009	22.014	-0.003	-0.003	0.000	0.000	0.000	0.000
58	C	67	GLY	0	0.032	0.017	22.787	-0.003	-0.003	0.000	0.000	0.000	0.000
59	C	159	GLY	0	-0.023	-0.013	23.887	0.006	0.006	0.000	0.000	0.000	0.000
60	C	160	ARG	1	0.909	0.937	25.454	0.030	0.030	0.000	0.000	0.000	0.000
61	C	161	ILE	0	0.063	0.059	20.678	0.002	0.002	0.000	0.000	0.000	0.000
62	C	162	GLU	-1	-0.936	-0.978	24.727	-0.007	-0.007	0.000	0.000	0.000	0.000
63	C	163	PHE	0	-0.033	-0.015	23.983	0.002	0.002	0.000	0.000	0.000	0.000
64	C	164	ARG	1	0.959	0.959	24.951	-0.025	-0.025	0.000	0.000	0.000	0.000
65	C	165	ASN	0	-0.042	-0.012	25.004	-0.002	-0.002	0.000	0.000	0.000	0.000
66	C	166	ASP	-1	-0.799	-0.868	22.874	0.077	0.077	0.000	0.000	0.000	0.000
67	C	167	LYS	1	0.932	0.949	26.381	-0.053	-0.053	0.000	0.000	0.000	0.000
68	C	168	THR	0	0.042	0.013	23.884	-0.003	-0.003	0.000	0.000	0.000	0.000
69	C	169	GLY	0	0.017	0.025	26.226	0.001	0.001	0.000	0.000	0.000	0.000
70	C	170	ALA	0	-0.032	-0.010	21.094	-0.002	-0.002	0.000	0.000	0.000	0.000
71	C	171	ILE	0	0.030	0.011	21.421	-0.003	-0.003	0.000	0.000	0.000	0.000
72	C	172	HIS	1	0.799	0.857	17.909	-0.076	-0.076	0.000	0.000	0.000	0.000
73	C	173	ALA	0	0.069	0.054	18.831	0.000	0.000	0.000	0.000	0.000	0.000
74	C	174	PRO	0	0.047	0.025	16.421	-0.007	-0.007	0.000	0.000	0.000	0.000
75	C	175	VAL	0	-0.007	-0.020	16.102	0.002	0.002	0.000	0.000	0.000	0.000
76	C	176	GLY	0	0.022	0.012	16.440	-0.008	-0.008	0.000	0.000	0.000	0.000
77	C	177	LYS	1	0.889	0.937	13.389	0.144	0.144	0.000	0.000	0.000	0.000
78	C	178	ALA	0	0.068	0.036	9.275	-0.003	-0.003	0.000	0.000	0.000	0.000
79	C	179	SER	0	-0.012	-0.010	11.271	-0.051	-0.051	0.000	0.000	0.000	0.000
80	C	180	PHE	0	-0.027	-0.009	13.366	-0.002	-0.002	0.000	0.000	0.000	0.000
81	C	181	PRO	0	-0.017	0.004	14.797	-0.039	-0.039	0.000	0.000	0.000	0.000
82	C	182	PRO	0	0.086	0.041	14.192	0.018	0.018	0.000	0.000	0.000	0.000
83	C	183	GLU	-1	-0.770	-0.876	16.009	-0.165	-0.165	0.000	0.000	0.000	0.000
84	C	184	LYS	1	0.868	0.915	19.091	0.180	0.180	0.000	0.000	0.000	0.000
85	C	185	LEU	0	-0.005	0.003	14.237	0.018	0.018	0.000	0.000	0.000	0.000
86	C	186	ALA	0	0.004	0.000	17.351	0.017	0.017	0.000	0.000	0.000	0.000
87	C	187	ASP	-1	-0.816	-0.898	18.557	-0.105	-0.105	0.000	0.000	0.000	0.000
88	C	188	ASN	0	-0.042	-0.033	19.436	0.018	0.018	0.000	0.000	0.000	0.000
89	C	189	ILE	0	0.014	0.003	14.704	0.018	0.018	0.000	0.000	0.000	0.000
90	C	190	ARG	1	0.816	0.885	19.172	0.138	0.138	0.000	0.000	0.000	0.000
91	C	191	ALA	0	-0.014	-0.001	22.262	0.012	0.012	0.000	0.000	0.000	0.000
92	C	192	PHE	0	0.002	-0.003	20.065	0.011	0.011	0.000	0.000	0.000	0.000
93	C	193	ILE	0	-0.004	0.003	19.763	0.012	0.012	0.000	0.000	0.000	0.000
94	C	194	ARG	1	0.888	0.929	23.750	0.046	0.046	0.000	0.000	0.000	0.000
95	C	195	ALA	0	0.003	0.012	26.184	0.005	0.005	0.000	0.000	0.000	0.000
96	C	196	LEU	0	-0.029	-0.008	23.487	0.007	0.007	0.000	0.000	0.000	0.000
97	C	197	GLU	-1	-0.818	-0.918	26.952	-0.009	-0.009	0.000	0.000	0.000	0.000
98	C	198	ALA	0	-0.003	0.008	29.138	0.002	0.002	0.000	0.000	0.000	0.000
99	C	199	HIS	0	-0.034	-0.014	29.940	0.005	0.005	0.000	0.000	0.000	0.000
100	C	200	LYS	1	0.812	0.901	30.221	0.013	0.013	0.000	0.000	0.000	0.000
101	C	201	PRO	0	0.009	0.001	32.181	0.001	0.001	0.000	0.000	0.000	0.000
102	C	202	GLU	-1	-0.828	-0.898	35.033	0.010	0.010	0.000	0.000	0.000	0.000
103	C	203	GLY	0	0.026	0.018	38.818	0.002	0.002	0.000	0.000	0.000	0.000
104	C	204	ALA	0	-0.014	-0.024	33.907	0.002	0.002	0.000	0.000	0.000	0.000
105	C	205	LYS	1	0.888	0.949	34.702	-0.015	-0.015	0.000	0.000	0.000	0.000
106	C	206	GLY	0	0.048	0.031	32.770	0.002	0.002	0.000	0.000	0.000	0.000
107	C	207	THR	0	-0.022	-0.008	27.791	-0.003	-0.003	0.000	0.000	0.000	0.000
108	C	208	PHE	0	0.019	0.012	27.936	0.006	0.006	0.000	0.000	0.000	0.000
109	C	209	LEU	0	0.027	0.031	22.621	0.005	0.005	0.000	0.000	0.000	0.000
110	C	210	ARG	1	0.884	0.937	24.032	-0.059	-0.059	0.000	0.000	0.000	0.000
111	C	211	SER	0	-0.047	-0.045	18.401	-0.002	-0.002	0.000	0.000	0.000	0.000
112	C	212	VAL	0	0.023	0.016	17.394	0.005	0.005	0.000	0.000	0.000	0.000
113	C	213	TYR	0	-0.005	-0.006	12.861	-0.003	-0.003	0.000	0.000	0.000	0.000
114	C	214	VAL	0	0.022	0.025	10.741	0.008	0.008	0.000	0.000	0.000	0.000
115	C	215	THR	0	0.021	0.009	8.650	0.024	0.024	0.000	0.000	0.000	0.000
116	C	216	THR	0	0.000	-0.001	5.491	0.005	0.005	0.000	0.000	0.000	0.000
117	C	217	THR	0	0.019	-0.016	8.448	0.071	0.071	0.000	0.000	0.000	0.000
118	C	218	MET	0	-0.060	-0.014	6.862	0.047	0.047	0.000	0.000	0.000	0.000
119	C	219	GLY	0	0.014	0.030	3.980	0.042	0.185	0.001	-0.032	-0.112	0.000
120	C	220	PRO	0	-0.038	-0.016	2.496	-1.096	-0.153	0.801	-0.374	-1.370	0.001
121	C	221	SER	0	0.013	0.001	5.625	-0.354	-0.354	0.000	0.000	0.000	0.000
122	C	222	VAL	0	0.041	0.020	7.649	0.035	0.035	0.000	0.000	0.000	0.000
123	C	223	ARG	1	0.899	0.954	10.091	-0.032	-0.032	0.000	0.000	0.000	0.000
124	C	224	ILE	0	-0.026	-0.011	13.631	-0.033	-0.033	0.000	0.000	0.000	0.000
125	C	225	ASN	0	0.023	0.000	15.976	0.034	0.034	0.000	0.000	0.000	0.000
126	C	226	PRO	0	-0.045	-0.029	19.642	-0.009	-0.009	0.000	0.000	0.000	0.000
127	C	227	HIS	0	-0.002	-0.007	21.886	-0.003	-0.003	0.000	0.000	0.000	0.000
128	C	228	SER	0	-0.062	-0.033	20.376	0.007	0.007	0.000	0.000	0.000	0.000

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