FMO DATABASE

FMODB ID: KGJ93

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	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	-1032068.543382
FMO2-HF: Nuclear repulsion	983137.968019
FMO2-HF: Total energy	-48930.575362
FMO2-MP2: Total energy	-49071.420283

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.
3.11	9.907	2.019	-2.777	-6.039	-0.001

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 : 1.015 / q_NPA : 1.008

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	18	VAL	0	0.031	0.014	2.416	-2.799	1.759	1.712	-2.068	-4.203	0.003
4	A	19	THR	0	-0.040	-0.021	2.549	-0.928	1.030	0.305	-0.652	-1.610	-0.004
5	A	20	ALA	0	0.028	0.016	4.165	5.097	5.378	0.002	-0.057	-0.226	0.000
6	A	21	VAL	0	0.018	0.012	6.526	3.265	3.265	0.000	0.000	0.000	0.000
7	A	22	ALA	0	-0.025	-0.020	6.153	2.891	2.891	0.000	0.000	0.000	0.000
8	A	23	ASP	-1	-0.852	-0.917	8.093	-24.661	-24.661	0.000	0.000	0.000	0.000
9	A	24	VAL	0	-0.011	0.006	10.437	2.221	2.221	0.000	0.000	0.000	0.000
10	A	25	PRO	0	0.020	-0.003	11.499	1.447	1.447	0.000	0.000	0.000	0.000
11	A	26	ARG	1	0.823	0.907	7.253	33.412	33.412	0.000	0.000	0.000	0.000
12	A	27	ARG	1	0.975	0.994	13.264	21.298	21.298	0.000	0.000	0.000	0.000
13	A	28	MET	0	-0.008	0.010	16.485	1.241	1.241	0.000	0.000	0.000	0.000
14	A	29	MET	0	-0.065	-0.021	14.245	0.864	0.864	0.000	0.000	0.000	0.000
15	A	30	GLU	-1	-0.908	-0.948	17.157	-17.205	-17.205	0.000	0.000	0.000	0.000
16	A	31	ALA	0	-0.007	0.007	20.244	0.884	0.884	0.000	0.000	0.000	0.000
17	A	32	TRP	0	-0.024	-0.023	22.008	0.502	0.502	0.000	0.000	0.000	0.000
18	A	33	ALA	0	-0.013	-0.008	22.764	0.618	0.618	0.000	0.000	0.000	0.000
19	A	34	SER	0	-0.057	-0.039	23.920	0.617	0.617	0.000	0.000	0.000	0.000
20	A	35	ASN	0	-0.077	-0.031	26.363	0.843	0.843	0.000	0.000	0.000	0.000
21	A	36	ASP	-1	-0.755	-0.853	26.210	-11.116	-11.116	0.000	0.000	0.000	0.000
22	A	37	ALA	0	0.016	-0.001	25.988	-0.518	-0.518	0.000	0.000	0.000	0.000
23	A	38	SER	0	-0.062	-0.044	26.779	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	39	ALA	0	-0.017	0.004	22.406	-0.333	-0.333	0.000	0.000	0.000	0.000
25	A	40	PHE	0	0.028	0.002	21.944	-0.643	-0.643	0.000	0.000	0.000	0.000
26	A	41	ALA	0	0.015	0.003	22.183	-0.492	-0.492	0.000	0.000	0.000	0.000
27	A	42	SER	0	-0.068	-0.047	22.160	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	43	LEU	0	-0.056	-0.011	17.165	-0.773	-0.773	0.000	0.000	0.000	0.000
29	A	44	PHE	0	-0.029	-0.013	18.271	-0.917	-0.917	0.000	0.000	0.000	0.000
30	A	45	ALA	0	0.038	0.028	20.195	0.158	0.158	0.000	0.000	0.000	0.000
31	A	46	PRO	0	0.006	-0.010	21.454	0.399	0.399	0.000	0.000	0.000	0.000
32	A	47	ASP	-1	-0.832	-0.917	24.732	-10.284	-10.284	0.000	0.000	0.000	0.000
33	A	48	GLY	0	-0.008	0.020	23.304	0.047	0.047	0.000	0.000	0.000	0.000
34	A	49	THR	0	-0.022	-0.022	23.658	0.743	0.743	0.000	0.000	0.000	0.000
35	A	50	MET	0	-0.005	-0.004	23.894	-0.822	-0.822	0.000	0.000	0.000	0.000
36	A	51	VAL	0	-0.016	0.003	25.707	0.526	0.526	0.000	0.000	0.000	0.000
37	A	52	LEU	0	-0.012	-0.012	25.193	-0.555	-0.555	0.000	0.000	0.000	0.000
38	A	53	PRO	0	-0.004	-0.014	27.188	0.371	0.371	0.000	0.000	0.000	0.000
39	A	54	GLY	0	-0.001	0.004	30.392	0.176	0.176	0.000	0.000	0.000	0.000
40	A	55	ASP	-1	-0.957	-0.962	33.694	-8.631	-8.631	0.000	0.000	0.000	0.000
41	A	56	VAL	0	-0.034	-0.018	30.134	0.033	0.033	0.000	0.000	0.000	0.000
42	A	57	PHE	0	-0.007	-0.015	29.786	-0.363	-0.363	0.000	0.000	0.000	0.000
43	A	58	GLN	0	-0.027	-0.007	28.854	0.382	0.382	0.000	0.000	0.000	0.000
44	A	59	LYS	1	0.834	0.883	27.680	10.721	10.721	0.000	0.000	0.000	0.000
45	A	60	GLY	0	0.033	0.032	27.629	0.390	0.390	0.000	0.000	0.000	0.000
46	A	61	VAL	0	-0.005	0.000	24.401	0.106	0.106	0.000	0.000	0.000	0.000
47	A	62	ASP	-1	-0.807	-0.895	27.038	-10.132	-10.132	0.000	0.000	0.000	0.000
48	A	63	GLY	0	0.060	0.038	30.646	0.187	0.187	0.000	0.000	0.000	0.000
49	A	64	ILE	0	-0.003	0.008	24.897	0.130	0.130	0.000	0.000	0.000	0.000
50	A	65	ARG	1	0.851	0.900	28.415	10.556	10.556	0.000	0.000	0.000	0.000
51	A	66	GLU	-1	-0.949	-0.953	29.620	-8.642	-8.642	0.000	0.000	0.000	0.000
52	A	67	PHE	0	0.029	0.005	29.897	0.133	0.133	0.000	0.000	0.000	0.000
53	A	68	MET	0	0.035	0.018	26.024	0.217	0.217	0.000	0.000	0.000	0.000
54	A	69	THR	0	-0.034	-0.027	30.322	0.034	0.034	0.000	0.000	0.000	0.000
55	A	70	LYS	1	0.922	0.959	32.783	8.379	8.379	0.000	0.000	0.000	0.000
56	A	71	CYS	0	-0.027	-0.009	30.935	0.190	0.190	0.000	0.000	0.000	0.000
57	A	72	TYR	0	0.047	0.009	25.390	0.061	0.061	0.000	0.000	0.000	0.000
58	A	73	ALA	0	-0.043	-0.016	32.090	0.160	0.160	0.000	0.000	0.000	0.000
59	A	74	GLY	0	-0.014	-0.023	34.976	0.324	0.324	0.000	0.000	0.000	0.000
60	A	75	PRO	0	-0.037	-0.006	33.666	-0.057	-0.057	0.000	0.000	0.000	0.000
61	A	76	TYR	0	0.015	0.001	28.127	-0.148	-0.148	0.000	0.000	0.000	0.000
62	A	77	LYS	1	0.953	1.008	30.432	8.521	8.521	0.000	0.000	0.000	0.000
63	A	78	GLY	0	-0.025	-0.017	31.010	0.231	0.231	0.000	0.000	0.000	0.000
64	A	79	THR	0	-0.071	-0.035	27.854	-0.215	-0.215	0.000	0.000	0.000	0.000
65	A	80	SER	0	0.014	0.004	23.534	-0.294	-0.294	0.000	0.000	0.000	0.000
66	A	81	VAL	0	0.011	0.004	20.033	0.188	0.188	0.000	0.000	0.000	0.000
67	A	82	PHE	0	0.027	0.008	15.076	-0.536	-0.536	0.000	0.000	0.000	0.000
68	A	83	GLY	0	0.045	0.006	16.554	0.872	0.872	0.000	0.000	0.000	0.000
69	A	84	VAL	0	-0.041	-0.001	12.350	-1.160	-1.160	0.000	0.000	0.000	0.000
70	A	85	PRO	0	-0.008	-0.013	8.692	1.278	1.278	0.000	0.000	0.000	0.000
71	A	86	ILE	0	-0.045	-0.031	11.267	-0.427	-0.427	0.000	0.000	0.000	0.000
72	A	87	ASP	-1	-0.864	-0.939	10.989	-23.026	-23.026	0.000	0.000	0.000	0.000
73	A	88	VAL	0	-0.026	-0.018	6.659	-0.169	-0.169	0.000	0.000	0.000	0.000
74	A	89	ARG	1	0.919	0.979	8.133	17.167	17.167	0.000	0.000	0.000	0.000
75	A	90	PHE	0	0.023	0.004	5.929	0.750	0.750	0.000	0.000	0.000	0.000
76	A	91	THR	0	-0.049	-0.030	11.365	0.689	0.689	0.000	0.000	0.000	0.000
77	A	92	GLY	0	0.035	0.023	13.120	1.391	1.391	0.000	0.000	0.000	0.000
78	A	93	PRO	0	-0.038	-0.013	10.443	-1.725	-1.725	0.000	0.000	0.000	0.000
79	A	94	ASP	-1	-0.865	-0.948	10.221	-20.828	-20.828	0.000	0.000	0.000	0.000
80	A	95	THR	0	0.008	-0.005	12.690	0.810	0.810	0.000	0.000	0.000	0.000
81	A	96	ALA	0	-0.018	-0.004	10.838	-1.149	-1.149	0.000	0.000	0.000	0.000
82	A	97	ILE	0	-0.011	0.000	12.918	1.559	1.559	0.000	0.000	0.000	0.000
83	A	98	LEU	0	-0.013	0.005	10.102	-1.985	-1.985	0.000	0.000	0.000	0.000
84	A	99	ILE	0	0.002	0.002	12.953	1.851	1.851	0.000	0.000	0.000	0.000
85	A	100	THR	0	0.015	0.020	12.976	-1.449	-1.449	0.000	0.000	0.000	0.000
86	A	101	GLN	0	-0.021	-0.013	15.334	0.827	0.827	0.000	0.000	0.000	0.000
87	A	102	GLY	0	0.059	0.019	17.237	-0.907	-0.907	0.000	0.000	0.000	0.000
88	A	103	GLY	0	0.017	0.017	19.762	0.590	0.590	0.000	0.000	0.000	0.000
89	A	104	VAL	0	0.008	0.008	22.801	-0.338	-0.338	0.000	0.000	0.000	0.000
90	A	105	MET	0	-0.039	-0.004	22.324	0.423	0.423	0.000	0.000	0.000	0.000
91	A	106	ALA	0	-0.012	-0.022	26.548	0.067	0.067	0.000	0.000	0.000	0.000
92	A	107	PRO	0	0.018	0.005	29.828	-0.174	-0.174	0.000	0.000	0.000	0.000
93	A	108	GLY	0	0.001	-0.002	30.842	0.381	0.381	0.000	0.000	0.000	0.000
94	A	109	GLU	-1	-0.864	-0.905	28.245	-10.513	-10.513	0.000	0.000	0.000	0.000
95	A	110	HIS	0	0.003	-0.011	26.404	-0.508	-0.508	0.000	0.000	0.000	0.000
96	A	111	SER	0	0.019	-0.010	24.416	-0.601	-0.601	0.000	0.000	0.000	0.000
97	A	112	VAL	0	-0.032	0.011	22.623	0.405	0.405	0.000	0.000	0.000	0.000
98	A	113	ALA	0	0.040	0.025	25.554	0.016	0.016	0.000	0.000	0.000	0.000
99	A	114	PRO	0	0.066	0.007	26.993	-0.099	-0.099	0.000	0.000	0.000	0.000
100	A	115	ASP	-1	-0.865	-0.900	28.013	-9.826	-9.826	0.000	0.000	0.000	0.000
101	A	116	LYS	1	0.800	0.901	28.145	10.820	10.820	0.000	0.000	0.000	0.000
102	A	117	GLU	-1	-0.886	-0.916	21.916	-13.935	-13.935	0.000	0.000	0.000	0.000
103	A	118	ILE	0	-0.032	-0.017	21.024	0.384	0.384	0.000	0.000	0.000	0.000
104	A	119	ARG	1	0.891	0.916	19.466	13.563	13.563	0.000	0.000	0.000	0.000
105	A	120	ALA	0	0.003	-0.001	18.578	0.728	0.728	0.000	0.000	0.000	0.000
106	A	121	THR	0	-0.024	-0.012	17.579	-1.126	-1.126	0.000	0.000	0.000	0.000
107	A	122	TRP	0	0.004	-0.026	15.022	0.689	0.689	0.000	0.000	0.000	0.000
108	A	123	VAL	0	0.009	0.005	15.709	-1.318	-1.318	0.000	0.000	0.000	0.000
109	A	124	LEU	0	-0.006	-0.005	11.549	0.519	0.519	0.000	0.000	0.000	0.000
110	A	125	GLY	0	0.051	0.018	14.963	-0.167	-0.167	0.000	0.000	0.000	0.000
111	A	126	LYS	1	0.802	0.915	7.347	26.222	26.222	0.000	0.000	0.000	0.000
112	A	127	ARG	1	0.863	0.907	13.321	15.480	15.480	0.000	0.000	0.000	0.000
113	A	128	ASP	-1	-0.836	-0.913	14.698	-14.674	-14.674	0.000	0.000	0.000	0.000
114	A	129	GLY	0	-0.004	0.009	10.541	0.153	0.153	0.000	0.000	0.000	0.000
115	A	130	ALA	0	-0.025	-0.001	10.246	-1.863	-1.863	0.000	0.000	0.000	0.000
116	A	131	TRP	0	-0.031	-0.021	7.650	0.252	0.252	0.000	0.000	0.000	0.000
117	A	132	LEU	0	-0.008	-0.004	12.805	0.171	0.171	0.000	0.000	0.000	0.000
118	A	133	VAL	0	-0.002	-0.010	15.896	-0.783	-0.783	0.000	0.000	0.000	0.000
119	A	134	GLU	-1	-0.869	-0.937	18.013	-14.339	-14.339	0.000	0.000	0.000	0.000
120	A	135	ALA	0	-0.053	-0.035	19.859	0.960	0.960	0.000	0.000	0.000	0.000
121	A	136	TYR	0	0.005	0.023	19.085	-0.579	-0.579	0.000	0.000	0.000	0.000
122	A	137	HIS	0	0.013	0.006	21.516	0.447	0.447	0.000	0.000	0.000	0.000
123	A	138	ASN	0	-0.009	-0.013	21.871	-0.320	-0.320	0.000	0.000	0.000	0.000
124	A	139	SER	0	0.033	0.017	23.714	0.618	0.618	0.000	0.000	0.000	0.000
125	A	140	PRO	0	0.028	0.008	24.762	-0.504	-0.504	0.000	0.000	0.000	0.000
126	A	141	VAL	0	-0.053	-0.010	22.806	-0.124	-0.124	0.000	0.000	0.000	0.000
127	A	142	ARG	1	0.803	0.874	25.958	10.120	10.120	0.000	0.000	0.000	0.000
128	A	143	LEU	0	0.016	0.011	29.661	0.115	0.115	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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