FMO DATABASE

FMODB ID: 174JZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1040489.562684
FMO2-HF: Nuclear repulsion	992135.802341
FMO2-HF: Total energy	-48353.760343
FMO2-MP2: Total energy	-48498.023025

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.
-9.149	-1.529	1.669	-3.351	-5.936	-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 : 0.016 / 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

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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	-0.926	-0.949	3.172	-2.404	1.065	0.032	-1.676	-1.824	0.005
4	C	13	LYS	1	0.932	0.975	4.002	-0.443	-0.218	-0.001	-0.020	-0.204	0.000
5	C	14	VAL	0	-0.062	-0.031	4.806	-0.180	-0.180	0.000	0.000	0.000	0.000
6	C	15	ASP	-1	-0.848	-0.939	7.157	0.471	0.471	0.000	0.000	0.000	0.000
7	C	16	PRO	0	-0.021	-0.014	10.406	-0.086	-0.086	0.000	0.000	0.000	0.000
8	C	17	ASN	0	-0.023	-0.018	12.403	-0.031	-0.031	0.000	0.000	0.000	0.000
9	C	18	LYS	1	0.929	0.992	12.668	0.150	0.150	0.000	0.000	0.000	0.000
10	C	19	ILE	0	-0.050	-0.027	14.326	-0.021	-0.021	0.000	0.000	0.000	0.000
11	C	20	TYR	0	0.045	0.037	9.622	0.006	0.006	0.000	0.000	0.000	0.000
12	C	21	THR	0	0.021	0.006	14.949	0.010	0.010	0.000	0.000	0.000	0.000
13	C	22	ILE	0	-0.025	-0.022	15.926	-0.036	-0.036	0.000	0.000	0.000	0.000
14	C	23	ASP	-1	-0.888	-0.941	16.480	-0.229	-0.229	0.000	0.000	0.000	0.000
15	C	24	GLU	-1	-0.884	-0.942	13.462	-0.243	-0.243	0.000	0.000	0.000	0.000
16	C	25	ALA	0	0.012	-0.004	11.478	-0.075	-0.075	0.000	0.000	0.000	0.000
17	C	26	ALA	0	-0.012	0.000	11.373	-0.096	-0.096	0.000	0.000	0.000	0.000
18	C	27	HIS	0	-0.059	-0.045	12.061	-0.018	-0.018	0.000	0.000	0.000	0.000
19	C	28	LEU	0	0.015	0.016	5.809	-0.041	-0.041	0.000	0.000	0.000	0.000
20	C	29	VAL	0	-0.012	-0.019	6.836	-0.280	-0.280	0.000	0.000	0.000	0.000
21	C	30	LYS	1	0.912	0.956	7.509	0.434	0.434	0.000	0.000	0.000	0.000
22	C	31	GLU	-1	-0.969	-0.979	5.765	-1.050	-1.050	0.000	0.000	0.000	0.000
23	C	32	LEU	0	-0.059	-0.010	2.766	-1.604	-0.388	0.256	-0.310	-1.162	0.000
24	C	33	ALA	0	0.002	0.002	2.591	-2.633	-1.129	1.105	-1.054	-1.555	-0.015
25	C	34	THR	0	-0.032	-0.032	4.726	-0.351	-0.203	-0.001	-0.009	-0.138	0.000
26	C	35	ALA	0	0.034	0.014	5.699	0.207	0.207	0.000	0.000	0.000	0.000
27	C	36	LYS	1	0.868	0.940	8.407	0.514	0.514	0.000	0.000	0.000	0.000
28	C	37	PHE	0	0.001	-0.011	9.399	0.113	0.113	0.000	0.000	0.000	0.000
29	C	38	ASP	-1	-0.860	-0.925	9.906	-0.480	-0.480	0.000	0.000	0.000	0.000
30	C	39	GLU	-1	-0.770	-0.868	7.107	-0.690	-0.690	0.000	0.000	0.000	0.000
31	C	40	THR	0	-0.016	-0.023	10.516	0.044	0.044	0.000	0.000	0.000	0.000
32	C	41	VAL	0	-0.003	-0.009	10.842	-0.013	-0.013	0.000	0.000	0.000	0.000
33	C	42	GLU	-1	-0.866	-0.960	12.173	-0.147	-0.147	0.000	0.000	0.000	0.000
34	C	43	VAL	0	-0.013	-0.017	13.670	-0.023	-0.023	0.000	0.000	0.000	0.000
35	C	44	HIS	0	-0.024	0.005	14.192	0.060	0.060	0.000	0.000	0.000	0.000
36	C	45	ALA	0	0.019	0.006	17.197	0.000	0.000	0.000	0.000	0.000	0.000
37	C	46	LYS	1	0.920	0.969	20.386	-0.012	-0.012	0.000	0.000	0.000	0.000
38	C	47	LEU	0	0.030	-0.006	22.133	-0.002	-0.002	0.000	0.000	0.000	0.000
39	C	48	GLY	0	-0.108	-0.060	25.906	0.009	0.009	0.000	0.000	0.000	0.000
40	C	49	ILE	0	0.024	0.028	28.461	0.000	0.000	0.000	0.000	0.000	0.000
41	C	50	ASP	-1	-0.851	-0.941	30.676	0.000	0.000	0.000	0.000	0.000	0.000
42	C	51	PRO	0	0.004	0.009	29.723	-0.003	-0.003	0.000	0.000	0.000	0.000
43	C	52	ARG	1	0.890	0.943	32.478	0.000	0.000	0.000	0.000	0.000	0.000
44	C	53	ARG	1	0.905	0.958	35.896	0.010	0.010	0.000	0.000	0.000	0.000
45	C	54	SER	0	0.003	-0.006	35.796	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	55	ASP	-1	-0.883	-0.935	37.242	-0.017	-0.017	0.000	0.000	0.000	0.000
47	C	56	GLN	0	-0.061	-0.025	33.763	-0.004	-0.004	0.000	0.000	0.000	0.000
48	C	57	ASN	0	-0.014	-0.008	32.016	0.002	0.002	0.000	0.000	0.000	0.000
49	C	58	VAL	0	0.021	0.013	28.309	-0.002	-0.002	0.000	0.000	0.000	0.000
50	C	59	ARG	1	0.948	0.952	29.606	0.041	0.041	0.000	0.000	0.000	0.000
51	C	60	GLY	0	0.006	0.014	29.234	0.003	0.003	0.000	0.000	0.000	0.000
52	C	61	THR	0	0.015	-0.002	28.165	-0.003	-0.003	0.000	0.000	0.000	0.000
53	C	62	VAL	0	-0.002	0.026	24.034	0.005	0.005	0.000	0.000	0.000	0.000
54	C	63	SER	0	-0.030	-0.024	27.231	-0.003	-0.003	0.000	0.000	0.000	0.000
55	C	64	LEU	0	-0.017	-0.007	21.488	0.002	0.002	0.000	0.000	0.000	0.000
56	C	65	PRO	0	0.024	0.018	24.340	0.005	0.005	0.000	0.000	0.000	0.000
57	C	66	HIS	0	-0.037	-0.015	22.237	0.005	0.005	0.000	0.000	0.000	0.000
58	C	67	GLY	0	0.040	0.014	22.691	-0.015	-0.015	0.000	0.000	0.000	0.000
59	C	159	GLY	0	-0.034	-0.008	24.306	0.012	0.012	0.000	0.000	0.000	0.000
60	C	160	ARG	1	0.895	0.936	25.961	0.083	0.083	0.000	0.000	0.000	0.000
61	C	161	ILE	0	0.088	0.062	21.085	-0.002	-0.002	0.000	0.000	0.000	0.000
62	C	162	GLU	-1	-0.952	-0.980	25.045	-0.093	-0.093	0.000	0.000	0.000	0.000
63	C	163	PHE	0	-0.024	-0.016	24.008	-0.006	-0.006	0.000	0.000	0.000	0.000
64	C	164	ARG	1	0.916	0.930	24.898	0.062	0.062	0.000	0.000	0.000	0.000
65	C	165	ASN	0	0.005	0.029	25.195	-0.005	-0.005	0.000	0.000	0.000	0.000
66	C	166	ASP	-1	-0.847	-0.923	23.450	-0.030	-0.030	0.000	0.000	0.000	0.000
67	C	167	LYS	1	0.914	0.938	26.836	0.005	0.005	0.000	0.000	0.000	0.000
68	C	168	THR	0	0.010	-0.003	24.097	0.002	0.002	0.000	0.000	0.000	0.000
69	C	169	GLY	0	0.002	0.018	26.558	0.002	0.002	0.000	0.000	0.000	0.000
70	C	170	ALA	0	-0.022	-0.019	21.173	0.000	0.000	0.000	0.000	0.000	0.000
71	C	171	ILE	0	0.033	0.026	22.007	0.001	0.001	0.000	0.000	0.000	0.000
72	C	172	HIS	1	0.864	0.915	17.185	0.061	0.061	0.000	0.000	0.000	0.000
73	C	173	ALA	0	0.067	0.046	19.058	-0.002	-0.002	0.000	0.000	0.000	0.000
74	C	174	PRO	0	0.026	0.031	16.378	-0.014	-0.014	0.000	0.000	0.000	0.000
75	C	175	VAL	0	-0.016	-0.018	16.437	0.021	0.021	0.000	0.000	0.000	0.000
76	C	176	GLY	0	0.008	0.002	16.749	0.009	0.009	0.000	0.000	0.000	0.000
77	C	177	LYS	1	0.934	0.978	13.843	0.271	0.271	0.000	0.000	0.000	0.000
78	C	178	ALA	0	0.084	0.037	9.950	0.014	0.014	0.000	0.000	0.000	0.000
79	C	179	SER	0	-0.013	0.002	11.887	-0.029	-0.029	0.000	0.000	0.000	0.000
80	C	180	PHE	0	-0.040	-0.026	14.269	0.056	0.056	0.000	0.000	0.000	0.000
81	C	181	PRO	0	-0.042	-0.032	15.522	-0.040	-0.040	0.000	0.000	0.000	0.000
82	C	182	PRO	0	0.080	0.033	14.821	0.013	0.013	0.000	0.000	0.000	0.000
83	C	183	GLU	-1	-0.898	-0.954	16.684	-0.215	-0.215	0.000	0.000	0.000	0.000
84	C	184	LYS	1	0.987	1.013	19.202	0.263	0.263	0.000	0.000	0.000	0.000
85	C	185	LEU	0	-0.040	-0.018	14.703	0.018	0.018	0.000	0.000	0.000	0.000
86	C	186	ALA	0	0.028	0.007	17.904	0.016	0.016	0.000	0.000	0.000	0.000
87	C	187	ASP	-1	-0.883	-0.948	19.098	-0.165	-0.165	0.000	0.000	0.000	0.000
88	C	188	ASN	0	-0.019	-0.006	19.769	0.030	0.030	0.000	0.000	0.000	0.000
89	C	189	ILE	0	0.039	0.016	15.325	0.018	0.018	0.000	0.000	0.000	0.000
90	C	190	ARG	1	0.945	0.979	19.719	0.187	0.187	0.000	0.000	0.000	0.000
91	C	191	ALA	0	-0.014	-0.010	22.659	0.017	0.017	0.000	0.000	0.000	0.000
92	C	192	PHE	0	0.011	0.000	21.122	0.013	0.013	0.000	0.000	0.000	0.000
93	C	193	ILE	0	0.001	0.012	20.374	0.014	0.014	0.000	0.000	0.000	0.000
94	C	194	ARG	1	0.977	0.976	24.280	0.086	0.086	0.000	0.000	0.000	0.000
95	C	195	ALA	0	0.002	0.013	26.855	0.008	0.008	0.000	0.000	0.000	0.000
96	C	196	LEU	0	-0.032	-0.008	23.399	0.008	0.008	0.000	0.000	0.000	0.000
97	C	197	GLU	-1	-0.962	-1.012	26.710	-0.054	-0.054	0.000	0.000	0.000	0.000
98	C	198	ALA	0	-0.085	-0.022	29.429	0.006	0.006	0.000	0.000	0.000	0.000
99	C	199	HIS	0	-0.007	0.001	30.405	0.008	0.008	0.000	0.000	0.000	0.000
100	C	200	LYS	1	0.938	0.970	31.137	0.044	0.044	0.000	0.000	0.000	0.000
101	C	201	PRO	0	0.010	0.003	32.363	0.002	0.002	0.000	0.000	0.000	0.000
102	C	202	GLU	-1	-0.894	-0.933	35.036	-0.019	-0.019	0.000	0.000	0.000	0.000
103	C	203	GLY	0	-0.048	-0.031	38.788	0.003	0.003	0.000	0.000	0.000	0.000
104	C	204	ALA	0	-0.013	-0.016	34.193	0.002	0.002	0.000	0.000	0.000	0.000
105	C	205	LYS	1	0.926	0.961	34.859	0.006	0.006	0.000	0.000	0.000	0.000
106	C	206	GLY	0	0.060	0.032	32.853	0.004	0.004	0.000	0.000	0.000	0.000
107	C	207	THR	0	-0.038	-0.007	28.101	-0.004	-0.004	0.000	0.000	0.000	0.000
108	C	208	PHE	0	0.031	0.012	27.509	0.005	0.005	0.000	0.000	0.000	0.000
109	C	209	LEU	0	0.041	0.040	22.047	0.001	0.001	0.000	0.000	0.000	0.000
110	C	210	ARG	1	0.902	0.949	23.751	-0.010	-0.010	0.000	0.000	0.000	0.000
111	C	211	SER	0	-0.027	-0.037	18.671	0.012	0.012	0.000	0.000	0.000	0.000
112	C	212	VAL	0	0.041	0.030	17.396	0.007	0.007	0.000	0.000	0.000	0.000
113	C	213	TYR	0	-0.026	-0.030	13.092	0.025	0.025	0.000	0.000	0.000	0.000
114	C	214	VAL	0	0.034	0.016	11.194	0.012	0.012	0.000	0.000	0.000	0.000
115	C	215	THR	0	0.026	0.015	8.867	-0.064	-0.064	0.000	0.000	0.000	0.000
116	C	216	THR	0	-0.015	0.016	6.084	0.016	0.016	0.000	0.000	0.000	0.000
117	C	217	THR	0	-0.030	-0.017	8.727	0.070	0.070	0.000	0.000	0.000	0.000
118	C	218	MET	0	-0.042	-0.006	6.562	0.067	0.067	0.000	0.000	0.000	0.000
119	C	219	GLY	0	0.011	0.016	3.910	-0.056	0.079	0.001	-0.032	-0.103	0.000
120	C	220	PRO	0	-0.018	-0.008	2.735	-0.666	0.257	0.277	-0.250	-0.950	0.001
121	C	221	SER	0	0.005	-0.009	5.763	-0.213	-0.213	0.000	0.000	0.000	0.000
122	C	222	VAL	0	0.045	0.025	7.726	0.073	0.073	0.000	0.000	0.000	0.000
123	C	223	ARG	1	0.913	0.966	10.242	0.023	0.023	0.000	0.000	0.000	0.000
124	C	224	ILE	0	-0.006	0.004	13.941	-0.013	-0.013	0.000	0.000	0.000	0.000
125	C	225	ASN	0	-0.027	-0.022	16.138	0.034	0.034	0.000	0.000	0.000	0.000
126	C	226	PRO	0	-0.007	-0.021	19.775	-0.012	-0.012	0.000	0.000	0.000	0.000
127	C	227	HIS	0	-0.014	-0.012	22.122	-0.003	-0.003	0.000	0.000	0.000	0.000
128	C	228	SER	0	0.011	0.031	20.667	0.001	0.001	0.000	0.000	0.000	0.000

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