FMO DATABASE

FMODB ID: R8698

Calculation Name: 4OVM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OVM

Chain ID: A

ChEMBL ID:

UniProt ID: Q84HC7

Base Structure: X-ray

Registration Date: 2023-09-23

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	-1029712.868793
FMO2-HF: Nuclear repulsion	980782.896132
FMO2-HF: Total energy	-48929.972661
FMO2-MP2: Total energy	-49070.731225

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:16:ARG)

Summations of interaction energy for fragment #1(A:16:ARG)

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.
0.53799999999999	7.656	3.861	-2.999	-7.98	-0.011

Interaction energy analysis for fragmet #1(A:16:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.945 / q_NPA : 0.958

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	A	18	VAL	0	0.024	-0.004	2.525	-3.856	0.889	2.796	-2.276	-5.265	-0.006
4	A	19	THR	0	-0.041	-0.027	2.300	-0.587	1.472	1.062	-0.663	-2.458	-0.005
5	A	20	ALA	0	-0.012	0.001	4.046	5.243	5.557	0.003	-0.060	-0.257	0.000
6	A	21	VAL	0	0.049	0.029	6.076	3.467	3.467	0.000	0.000	0.000	0.000
7	A	22	ALA	0	-0.013	-0.017	6.164	2.972	2.972	0.000	0.000	0.000	0.000
8	A	23	ASP	-1	-0.887	-0.958	8.019	-24.127	-24.127	0.000	0.000	0.000	0.000
9	A	24	VAL	0	-0.001	0.021	10.142	2.492	2.492	0.000	0.000	0.000	0.000
10	A	25	PRO	0	-0.003	-0.009	11.082	1.477	1.477	0.000	0.000	0.000	0.000
11	A	26	ARG	1	0.909	0.959	7.292	32.662	32.662	0.000	0.000	0.000	0.000
12	A	27	ARG	1	0.995	0.998	13.485	20.453	20.453	0.000	0.000	0.000	0.000
13	A	28	MET	0	-0.014	0.024	15.913	1.161	1.161	0.000	0.000	0.000	0.000
14	A	29	MET	0	-0.078	-0.027	13.978	0.856	0.856	0.000	0.000	0.000	0.000
15	A	30	GLU	-1	-0.912	-0.950	16.383	-17.391	-17.391	0.000	0.000	0.000	0.000
16	A	31	ALA	0	0.002	-0.004	20.125	0.821	0.821	0.000	0.000	0.000	0.000
17	A	32	TRP	0	-0.020	-0.012	21.649	0.480	0.480	0.000	0.000	0.000	0.000
18	A	33	ALA	0	-0.013	0.000	22.610	0.639	0.639	0.000	0.000	0.000	0.000
19	A	34	SER	0	-0.045	-0.014	24.067	0.593	0.593	0.000	0.000	0.000	0.000
20	A	35	ASN	0	-0.095	-0.054	26.307	0.700	0.700	0.000	0.000	0.000	0.000
21	A	36	ASP	-1	-0.823	-0.914	25.435	-11.089	-11.089	0.000	0.000	0.000	0.000
22	A	37	ALA	0	0.034	0.007	25.892	-0.442	-0.442	0.000	0.000	0.000	0.000
23	A	38	SER	0	-0.034	-0.018	26.632	-0.138	-0.138	0.000	0.000	0.000	0.000
24	A	39	ALA	0	-0.009	0.016	22.426	-0.309	-0.309	0.000	0.000	0.000	0.000
25	A	40	PHE	0	0.021	0.003	21.697	-0.689	-0.689	0.000	0.000	0.000	0.000
26	A	41	ALA	0	0.030	0.004	22.149	-0.480	-0.480	0.000	0.000	0.000	0.000
27	A	42	SER	0	-0.066	-0.046	22.167	0.087	0.087	0.000	0.000	0.000	0.000
28	A	43	LEU	0	-0.047	-0.011	16.653	-0.649	-0.649	0.000	0.000	0.000	0.000
29	A	44	PHE	0	-0.028	-0.004	18.344	-0.819	-0.819	0.000	0.000	0.000	0.000
30	A	45	ALA	0	0.030	0.025	20.097	0.193	0.193	0.000	0.000	0.000	0.000
31	A	46	PRO	0	0.033	0.007	21.442	0.360	0.360	0.000	0.000	0.000	0.000
32	A	47	ASP	-1	-0.907	-0.967	24.792	-10.189	-10.189	0.000	0.000	0.000	0.000
33	A	48	GLY	0	-0.023	-0.002	23.459	0.004	0.004	0.000	0.000	0.000	0.000
34	A	49	THR	0	-0.003	-0.006	23.643	0.750	0.750	0.000	0.000	0.000	0.000
35	A	50	MET	0	0.001	0.001	23.898	-0.801	-0.801	0.000	0.000	0.000	0.000
36	A	51	VAL	0	-0.018	-0.003	25.700	0.531	0.531	0.000	0.000	0.000	0.000
37	A	52	LEU	0	-0.016	-0.015	25.190	-0.533	-0.533	0.000	0.000	0.000	0.000
38	A	53	PRO	0	0.015	0.004	27.218	0.381	0.381	0.000	0.000	0.000	0.000
39	A	54	GLY	0	-0.008	0.003	30.437	0.081	0.081	0.000	0.000	0.000	0.000
40	A	55	ASP	-1	-0.970	-0.978	33.674	-8.607	-8.607	0.000	0.000	0.000	0.000
41	A	56	VAL	0	-0.020	-0.005	29.859	0.041	0.041	0.000	0.000	0.000	0.000
42	A	57	PHE	0	-0.002	-0.020	29.335	-0.320	-0.320	0.000	0.000	0.000	0.000
43	A	58	GLN	0	-0.057	-0.017	28.987	0.420	0.420	0.000	0.000	0.000	0.000
44	A	59	LYS	1	0.922	0.961	28.344	10.229	10.229	0.000	0.000	0.000	0.000
45	A	60	GLY	0	0.007	0.012	27.493	0.359	0.359	0.000	0.000	0.000	0.000
46	A	61	VAL	0	-0.002	-0.004	24.400	0.062	0.062	0.000	0.000	0.000	0.000
47	A	62	ASP	-1	-0.860	-0.944	27.026	-9.856	-9.856	0.000	0.000	0.000	0.000
48	A	63	GLY	0	0.035	0.023	30.590	0.196	0.196	0.000	0.000	0.000	0.000
49	A	64	ILE	0	-0.002	0.001	25.200	0.139	0.139	0.000	0.000	0.000	0.000
50	A	65	ARG	1	0.947	0.970	27.380	10.615	10.615	0.000	0.000	0.000	0.000
51	A	66	GLU	-1	-0.954	-0.945	29.577	-8.528	-8.528	0.000	0.000	0.000	0.000
52	A	67	PHE	0	0.018	-0.001	29.449	0.166	0.166	0.000	0.000	0.000	0.000
53	A	68	MET	0	0.020	0.000	25.951	0.187	0.187	0.000	0.000	0.000	0.000
54	A	69	THR	0	-0.030	-0.029	30.271	0.000	0.000	0.000	0.000	0.000	0.000
55	A	70	LYS	1	0.932	0.963	32.704	8.276	8.276	0.000	0.000	0.000	0.000
56	A	71	CYS	0	-0.006	0.005	30.863	0.167	0.167	0.000	0.000	0.000	0.000
57	A	72	TYR	0	0.022	0.002	25.058	0.018	0.018	0.000	0.000	0.000	0.000
58	A	73	ALA	0	-0.063	-0.022	31.709	0.110	0.110	0.000	0.000	0.000	0.000
59	A	74	GLY	0	-0.012	-0.010	34.659	0.311	0.311	0.000	0.000	0.000	0.000
60	A	75	PRO	0	-0.037	-0.016	33.392	0.005	0.005	0.000	0.000	0.000	0.000
61	A	76	TYR	0	0.037	0.008	28.433	-0.144	-0.144	0.000	0.000	0.000	0.000
62	A	77	LYS	1	0.976	1.054	30.101	8.665	8.665	0.000	0.000	0.000	0.000
63	A	78	GLY	0	-0.041	-0.021	30.718	0.179	0.179	0.000	0.000	0.000	0.000
64	A	79	THR	0	-0.046	-0.060	27.588	-0.172	-0.172	0.000	0.000	0.000	0.000
65	A	80	SER	0	0.012	0.008	23.167	-0.329	-0.329	0.000	0.000	0.000	0.000
66	A	81	VAL	0	0.015	0.008	19.575	0.168	0.168	0.000	0.000	0.000	0.000
67	A	82	PHE	0	0.030	0.002	15.014	-0.603	-0.603	0.000	0.000	0.000	0.000
68	A	83	GLY	0	0.040	0.011	16.107	0.838	0.838	0.000	0.000	0.000	0.000
69	A	84	VAL	0	-0.032	0.004	11.953	-1.254	-1.254	0.000	0.000	0.000	0.000
70	A	85	PRO	0	-0.009	-0.019	8.602	1.305	1.305	0.000	0.000	0.000	0.000
71	A	86	ILE	0	-0.041	-0.025	10.848	-0.994	-0.994	0.000	0.000	0.000	0.000
72	A	87	ASP	-1	-0.930	-0.965	11.095	-22.036	-22.036	0.000	0.000	0.000	0.000
73	A	88	VAL	0	0.012	0.002	6.996	0.020	0.020	0.000	0.000	0.000	0.000
74	A	89	ARG	1	0.970	0.998	8.660	17.329	17.329	0.000	0.000	0.000	0.000
75	A	90	PHE	0	0.036	0.008	6.287	0.169	0.169	0.000	0.000	0.000	0.000
76	A	91	THR	0	-0.054	-0.017	11.570	0.487	0.487	0.000	0.000	0.000	0.000
77	A	92	GLY	0	0.042	0.023	14.131	0.902	0.902	0.000	0.000	0.000	0.000
78	A	93	PRO	0	-0.059	-0.026	10.872	-1.500	-1.500	0.000	0.000	0.000	0.000
79	A	94	ASP	-1	-0.872	-0.949	10.599	-19.320	-19.320	0.000	0.000	0.000	0.000
80	A	95	THR	0	-0.008	-0.002	13.053	0.453	0.453	0.000	0.000	0.000	0.000
81	A	96	ALA	0	-0.020	-0.007	10.759	-0.848	-0.848	0.000	0.000	0.000	0.000
82	A	97	ILE	0	-0.030	-0.015	12.755	1.302	1.302	0.000	0.000	0.000	0.000
83	A	98	LEU	0	-0.023	-0.018	10.335	-1.527	-1.527	0.000	0.000	0.000	0.000
84	A	99	ILE	0	0.027	0.028	13.139	1.818	1.818	0.000	0.000	0.000	0.000
85	A	100	THR	0	0.008	0.013	12.888	-1.113	-1.113	0.000	0.000	0.000	0.000
86	A	101	GLN	0	-0.068	-0.053	15.176	0.626	0.626	0.000	0.000	0.000	0.000
87	A	102	GLY	0	0.042	0.009	17.258	-0.741	-0.741	0.000	0.000	0.000	0.000
88	A	103	GLY	0	0.019	0.025	19.586	0.660	0.660	0.000	0.000	0.000	0.000
89	A	104	VAL	0	-0.002	0.004	22.394	-0.360	-0.360	0.000	0.000	0.000	0.000
90	A	105	MET	0	-0.061	-0.016	21.912	0.336	0.336	0.000	0.000	0.000	0.000
91	A	106	ALA	0	-0.047	-0.045	26.473	0.095	0.095	0.000	0.000	0.000	0.000
92	A	107	PRO	0	0.026	0.012	29.686	-0.165	-0.165	0.000	0.000	0.000	0.000
93	A	108	GLY	0	-0.011	-0.007	30.729	0.347	0.347	0.000	0.000	0.000	0.000
94	A	109	GLU	-1	-0.911	-0.936	28.689	-10.415	-10.415	0.000	0.000	0.000	0.000
95	A	110	HIS	0	-0.011	-0.015	25.836	-0.536	-0.536	0.000	0.000	0.000	0.000
96	A	111	SER	0	0.024	-0.017	24.471	-0.623	-0.623	0.000	0.000	0.000	0.000
97	A	112	VAL	0	-0.026	0.013	22.517	0.385	0.385	0.000	0.000	0.000	0.000
98	A	113	ALA	0	0.036	0.024	25.408	0.000	0.000	0.000	0.000	0.000	0.000
99	A	114	PRO	0	0.052	0.009	26.915	-0.119	-0.119	0.000	0.000	0.000	0.000
100	A	115	ASP	-1	-0.894	-0.936	27.991	-9.593	-9.593	0.000	0.000	0.000	0.000
101	A	116	LYS	1	0.865	0.928	28.078	10.544	10.544	0.000	0.000	0.000	0.000
102	A	117	GLU	-1	-0.870	-0.909	21.841	-13.810	-13.810	0.000	0.000	0.000	0.000
103	A	118	ILE	0	-0.049	-0.027	20.971	0.312	0.312	0.000	0.000	0.000	0.000
104	A	119	ARG	1	0.935	0.956	19.415	13.706	13.706	0.000	0.000	0.000	0.000
105	A	120	ALA	0	-0.030	-0.020	18.243	0.698	0.698	0.000	0.000	0.000	0.000
106	A	121	THR	0	-0.010	-0.007	17.687	-1.043	-1.043	0.000	0.000	0.000	0.000
107	A	122	TRP	0	-0.024	-0.042	14.923	0.561	0.561	0.000	0.000	0.000	0.000
108	A	123	VAL	0	0.005	0.010	16.030	-1.084	-1.084	0.000	0.000	0.000	0.000
109	A	124	LEU	0	-0.009	-0.004	11.288	0.522	0.522	0.000	0.000	0.000	0.000
110	A	125	GLY	0	0.061	0.022	14.957	-0.156	-0.156	0.000	0.000	0.000	0.000
111	A	126	LYS	1	0.885	0.958	8.470	22.778	22.778	0.000	0.000	0.000	0.000
112	A	127	ARG	1	0.970	0.968	13.908	15.016	15.016	0.000	0.000	0.000	0.000
113	A	128	ASP	-1	-0.898	-0.944	15.743	-14.367	-14.367	0.000	0.000	0.000	0.000
114	A	129	GLY	0	-0.061	-0.027	11.361	-0.137	-0.137	0.000	0.000	0.000	0.000
115	A	130	ALA	0	-0.025	-0.006	10.651	-1.776	-1.776	0.000	0.000	0.000	0.000
116	A	131	TRP	0	-0.023	-0.020	8.128	0.399	0.399	0.000	0.000	0.000	0.000
117	A	132	LEU	0	-0.012	-0.005	12.966	0.194	0.194	0.000	0.000	0.000	0.000
118	A	133	VAL	0	-0.009	-0.017	16.193	-0.602	-0.602	0.000	0.000	0.000	0.000
119	A	134	GLU	-1	-0.869	-0.939	17.861	-14.112	-14.112	0.000	0.000	0.000	0.000
120	A	135	ALA	0	-0.048	-0.030	19.685	0.933	0.933	0.000	0.000	0.000	0.000
121	A	136	TYR	0	0.028	0.035	19.047	-0.572	-0.572	0.000	0.000	0.000	0.000
122	A	137	HIS	0	0.023	0.006	21.413	0.496	0.496	0.000	0.000	0.000	0.000
123	A	138	ASN	0	-0.023	-0.010	21.875	-0.300	-0.300	0.000	0.000	0.000	0.000
124	A	139	SER	0	0.018	0.014	23.535	0.637	0.637	0.000	0.000	0.000	0.000
125	A	140	PRO	0	0.053	0.012	24.751	-0.479	-0.479	0.000	0.000	0.000	0.000
126	A	141	VAL	0	-0.023	0.007	22.905	-0.096	-0.096	0.000	0.000	0.000	0.000
127	A	142	ARG	1	0.890	0.939	26.135	10.145	10.145	0.000	0.000	0.000	0.000
128	A	143	LEU	0	-0.010	0.003	29.605	0.145	0.145	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ARG)