FMO DATABASE

FMODB ID: QVZYY

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	OptHSide
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	-1030181.913569
FMO2-HF: Nuclear repulsion	981251.495838
FMO2-HF: Total energy	-48930.417731
FMO2-MP2: Total energy	-49071.204125

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.
3.061	11.372	2.927	-3.53	-7.708	-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 : 0.997 / q_NPA : 1.000

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	0.017	-0.004	2.624	-3.919	2.015	2.262	-2.846	-5.350	0.004
4	A	19	THR	0	-0.029	-0.021	2.342	-0.985	1.107	0.663	-0.628	-2.127	-0.005
5	A	20	ALA	0	0.002	0.007	4.079	5.127	5.412	0.002	-0.056	-0.231	0.000
6	A	21	VAL	0	0.029	0.022	6.133	3.471	3.471	0.000	0.000	0.000	0.000
7	A	22	ALA	0	-0.006	-0.011	6.312	3.007	3.007	0.000	0.000	0.000	0.000
8	A	23	ASP	-1	-0.823	-0.907	8.184	-24.572	-24.572	0.000	0.000	0.000	0.000
9	A	24	VAL	0	-0.006	0.010	10.193	2.485	2.485	0.000	0.000	0.000	0.000
10	A	25	PRO	0	0.007	-0.005	11.286	1.389	1.389	0.000	0.000	0.000	0.000
11	A	26	ARG	1	0.845	0.913	7.254	32.914	32.914	0.000	0.000	0.000	0.000
12	A	27	ARG	1	0.973	0.989	13.272	21.000	21.000	0.000	0.000	0.000	0.000
13	A	28	MET	0	-0.015	0.019	15.944	1.181	1.181	0.000	0.000	0.000	0.000
14	A	29	MET	0	-0.067	-0.021	14.171	0.865	0.865	0.000	0.000	0.000	0.000
15	A	30	GLU	-1	-0.910	-0.946	16.921	-17.138	-17.138	0.000	0.000	0.000	0.000
16	A	31	ALA	0	0.006	0.003	20.249	0.830	0.830	0.000	0.000	0.000	0.000
17	A	32	TRP	0	-0.023	-0.020	21.833	0.489	0.489	0.000	0.000	0.000	0.000
18	A	33	ALA	0	-0.009	-0.001	22.795	0.650	0.650	0.000	0.000	0.000	0.000
19	A	34	SER	0	-0.052	-0.021	24.056	0.574	0.574	0.000	0.000	0.000	0.000
20	A	35	ASN	0	-0.098	-0.053	26.481	0.813	0.813	0.000	0.000	0.000	0.000
21	A	36	ASP	-1	-0.812	-0.895	25.563	-11.231	-11.231	0.000	0.000	0.000	0.000
22	A	37	ALA	0	0.037	0.006	25.930	-0.440	-0.440	0.000	0.000	0.000	0.000
23	A	38	SER	0	-0.015	-0.014	26.678	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	39	ALA	0	-0.027	0.005	22.465	-0.340	-0.340	0.000	0.000	0.000	0.000
25	A	40	PHE	0	0.017	0.002	21.737	-0.728	-0.728	0.000	0.000	0.000	0.000
26	A	41	ALA	0	0.025	0.001	22.201	-0.495	-0.495	0.000	0.000	0.000	0.000
27	A	42	SER	0	-0.059	-0.042	22.191	0.066	0.066	0.000	0.000	0.000	0.000
28	A	43	LEU	0	-0.053	-0.013	16.967	-0.690	-0.690	0.000	0.000	0.000	0.000
29	A	44	PHE	0	-0.034	-0.012	18.403	-0.856	-0.856	0.000	0.000	0.000	0.000
30	A	45	ALA	0	0.032	0.031	20.125	0.197	0.197	0.000	0.000	0.000	0.000
31	A	46	PRO	0	0.031	0.005	21.506	0.390	0.390	0.000	0.000	0.000	0.000
32	A	47	ASP	-1	-0.847	-0.918	24.843	-10.253	-10.253	0.000	0.000	0.000	0.000
33	A	48	GLY	0	-0.005	0.019	23.530	0.031	0.031	0.000	0.000	0.000	0.000
34	A	49	THR	0	0.001	-0.007	23.713	0.771	0.771	0.000	0.000	0.000	0.000
35	A	50	MET	0	0.004	0.004	23.970	-0.805	-0.805	0.000	0.000	0.000	0.000
36	A	51	VAL	0	-0.016	-0.002	25.827	0.519	0.519	0.000	0.000	0.000	0.000
37	A	52	LEU	0	-0.020	-0.015	25.177	-0.530	-0.530	0.000	0.000	0.000	0.000
38	A	53	PRO	0	0.022	0.006	27.337	0.370	0.370	0.000	0.000	0.000	0.000
39	A	54	GLY	0	-0.009	0.003	30.567	0.081	0.081	0.000	0.000	0.000	0.000
40	A	55	ASP	-1	-0.961	-0.976	33.803	-8.616	-8.616	0.000	0.000	0.000	0.000
41	A	56	VAL	0	-0.029	-0.011	30.145	0.046	0.046	0.000	0.000	0.000	0.000
42	A	57	PHE	0	-0.002	-0.018	29.737	-0.307	-0.307	0.000	0.000	0.000	0.000
43	A	58	GLN	0	-0.050	-0.016	28.994	0.393	0.393	0.000	0.000	0.000	0.000
44	A	59	LYS	1	0.830	0.884	27.852	10.581	10.581	0.000	0.000	0.000	0.000
45	A	60	GLY	0	0.019	0.020	27.570	0.360	0.360	0.000	0.000	0.000	0.000
46	A	61	VAL	0	-0.003	-0.005	24.385	0.069	0.069	0.000	0.000	0.000	0.000
47	A	62	ASP	-1	-0.808	-0.903	27.085	-10.040	-10.040	0.000	0.000	0.000	0.000
48	A	63	GLY	0	0.051	0.033	30.645	0.207	0.207	0.000	0.000	0.000	0.000
49	A	64	ILE	0	0.005	0.006	25.123	0.144	0.144	0.000	0.000	0.000	0.000
50	A	65	ARG	1	0.863	0.915	28.157	10.544	10.544	0.000	0.000	0.000	0.000
51	A	66	GLU	-1	-0.958	-0.953	29.629	-8.585	-8.585	0.000	0.000	0.000	0.000
52	A	67	PHE	0	0.025	0.002	29.822	0.167	0.167	0.000	0.000	0.000	0.000
53	A	68	MET	0	0.031	0.011	26.112	0.204	0.204	0.000	0.000	0.000	0.000
54	A	69	THR	0	-0.034	-0.024	30.339	0.015	0.015	0.000	0.000	0.000	0.000
55	A	70	LYS	1	0.929	0.962	32.750	8.310	8.310	0.000	0.000	0.000	0.000
56	A	71	CYS	0	-0.032	-0.009	31.161	0.190	0.190	0.000	0.000	0.000	0.000
57	A	72	TYR	0	0.032	0.001	25.153	0.030	0.030	0.000	0.000	0.000	0.000
58	A	73	ALA	0	-0.059	-0.020	31.888	0.119	0.119	0.000	0.000	0.000	0.000
59	A	74	GLY	0	-0.005	-0.009	34.834	0.314	0.314	0.000	0.000	0.000	0.000
60	A	75	PRO	0	-0.037	-0.017	33.529	0.007	0.007	0.000	0.000	0.000	0.000
61	A	76	TYR	0	0.009	-0.005	28.369	-0.125	-0.125	0.000	0.000	0.000	0.000
62	A	77	LYS	1	0.980	1.024	30.279	8.597	8.597	0.000	0.000	0.000	0.000
63	A	78	GLY	0	-0.037	-0.021	30.897	0.179	0.179	0.000	0.000	0.000	0.000
64	A	79	THR	0	-0.044	-0.021	27.779	-0.218	-0.218	0.000	0.000	0.000	0.000
65	A	80	SER	0	0.019	0.006	23.334	-0.313	-0.313	0.000	0.000	0.000	0.000
66	A	81	VAL	0	0.011	0.010	19.902	0.167	0.167	0.000	0.000	0.000	0.000
67	A	82	PHE	0	0.028	0.001	15.048	-0.583	-0.583	0.000	0.000	0.000	0.000
68	A	83	GLY	0	0.039	0.011	16.267	0.826	0.826	0.000	0.000	0.000	0.000
69	A	84	VAL	0	-0.031	0.005	12.128	-1.225	-1.225	0.000	0.000	0.000	0.000
70	A	85	PRO	0	-0.007	-0.018	8.738	1.285	1.285	0.000	0.000	0.000	0.000
71	A	86	ILE	0	-0.039	-0.026	10.940	-0.982	-0.982	0.000	0.000	0.000	0.000
72	A	87	ASP	-1	-0.884	-0.952	11.137	-22.592	-22.592	0.000	0.000	0.000	0.000
73	A	88	VAL	0	-0.023	-0.008	7.324	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	89	ARG	1	0.958	0.993	8.698	17.594	17.594	0.000	0.000	0.000	0.000
75	A	90	PHE	0	0.020	0.002	6.297	0.160	0.160	0.000	0.000	0.000	0.000
76	A	91	THR	0	-0.037	-0.012	11.554	0.512	0.512	0.000	0.000	0.000	0.000
77	A	92	GLY	0	0.042	0.025	14.156	0.920	0.920	0.000	0.000	0.000	0.000
78	A	93	PRO	0	-0.054	-0.024	10.865	-1.579	-1.579	0.000	0.000	0.000	0.000
79	A	94	ASP	-1	-0.855	-0.950	10.591	-20.604	-20.604	0.000	0.000	0.000	0.000
80	A	95	THR	0	-0.007	-0.003	13.046	0.490	0.490	0.000	0.000	0.000	0.000
81	A	96	ALA	0	-0.025	-0.005	10.827	-0.833	-0.833	0.000	0.000	0.000	0.000
82	A	97	ILE	0	-0.025	-0.016	12.837	1.320	1.320	0.000	0.000	0.000	0.000
83	A	98	LEU	0	-0.026	-0.019	10.547	-1.480	-1.480	0.000	0.000	0.000	0.000
84	A	99	ILE	0	0.023	0.026	13.255	1.792	1.792	0.000	0.000	0.000	0.000
85	A	100	THR	0	-0.003	0.018	12.976	-1.104	-1.104	0.000	0.000	0.000	0.000
86	A	101	GLN	0	-0.018	-0.016	15.293	0.715	0.715	0.000	0.000	0.000	0.000
87	A	102	GLY	0	0.044	0.008	17.383	-0.722	-0.722	0.000	0.000	0.000	0.000
88	A	103	GLY	0	0.019	0.027	19.722	0.650	0.650	0.000	0.000	0.000	0.000
89	A	104	VAL	0	0.007	0.009	22.552	-0.377	-0.377	0.000	0.000	0.000	0.000
90	A	105	MET	0	-0.053	-0.015	22.276	0.356	0.356	0.000	0.000	0.000	0.000
91	A	106	ALA	0	-0.033	-0.039	26.633	0.085	0.085	0.000	0.000	0.000	0.000
92	A	107	PRO	0	0.037	0.017	29.850	-0.164	-0.164	0.000	0.000	0.000	0.000
93	A	108	GLY	0	-0.011	-0.006	30.909	0.343	0.343	0.000	0.000	0.000	0.000
94	A	109	GLU	-1	-0.870	-0.918	28.456	-10.411	-10.411	0.000	0.000	0.000	0.000
95	A	110	HIS	0	-0.006	-0.013	26.047	-0.526	-0.526	0.000	0.000	0.000	0.000
96	A	111	SER	0	0.031	-0.010	24.611	-0.619	-0.619	0.000	0.000	0.000	0.000
97	A	112	VAL	0	-0.033	0.006	22.594	0.393	0.393	0.000	0.000	0.000	0.000
98	A	113	ALA	0	0.031	0.021	25.549	0.006	0.006	0.000	0.000	0.000	0.000
99	A	114	PRO	0	0.062	0.013	27.030	-0.113	-0.113	0.000	0.000	0.000	0.000
100	A	115	ASP	-1	-0.873	-0.915	28.106	-9.577	-9.577	0.000	0.000	0.000	0.000
101	A	116	LYS	1	0.788	0.903	28.179	10.746	10.746	0.000	0.000	0.000	0.000
102	A	117	GLU	-1	-0.890	-0.918	22.121	-13.683	-13.683	0.000	0.000	0.000	0.000
103	A	118	ILE	0	-0.033	-0.022	20.964	0.297	0.297	0.000	0.000	0.000	0.000
104	A	119	ARG	1	0.904	0.929	19.536	13.626	13.626	0.000	0.000	0.000	0.000
105	A	120	ALA	0	-0.024	-0.017	18.369	0.688	0.688	0.000	0.000	0.000	0.000
106	A	121	THR	0	-0.006	-0.007	17.794	-1.031	-1.031	0.000	0.000	0.000	0.000
107	A	122	TRP	0	-0.018	-0.044	15.056	0.493	0.493	0.000	0.000	0.000	0.000
108	A	123	VAL	0	0.006	0.009	16.151	-1.095	-1.095	0.000	0.000	0.000	0.000
109	A	124	LEU	0	-0.002	0.002	11.304	0.523	0.523	0.000	0.000	0.000	0.000
110	A	125	GLY	0	0.053	0.016	15.034	-0.166	-0.166	0.000	0.000	0.000	0.000
111	A	126	LYS	1	0.807	0.921	7.494	26.538	26.538	0.000	0.000	0.000	0.000
112	A	127	ARG	1	0.879	0.918	13.779	15.477	15.477	0.000	0.000	0.000	0.000
113	A	128	ASP	-1	-0.832	-0.912	15.418	-14.677	-14.677	0.000	0.000	0.000	0.000
114	A	129	GLY	0	-0.025	-0.004	10.991	0.010	0.010	0.000	0.000	0.000	0.000
115	A	130	ALA	0	-0.028	-0.003	10.578	-1.855	-1.855	0.000	0.000	0.000	0.000
116	A	131	TRP	0	-0.033	-0.020	7.922	0.489	0.489	0.000	0.000	0.000	0.000
117	A	132	LEU	0	-0.005	-0.005	13.026	0.208	0.208	0.000	0.000	0.000	0.000
118	A	133	VAL	0	-0.009	-0.020	16.256	-0.628	-0.628	0.000	0.000	0.000	0.000
119	A	134	GLU	-1	-0.858	-0.937	17.931	-14.245	-14.245	0.000	0.000	0.000	0.000
120	A	135	ALA	0	-0.058	-0.034	19.761	0.950	0.950	0.000	0.000	0.000	0.000
121	A	136	TYR	0	0.008	0.018	18.957	-0.564	-0.564	0.000	0.000	0.000	0.000
122	A	137	HIS	0	0.024	0.007	21.537	0.470	0.470	0.000	0.000	0.000	0.000
123	A	138	ASN	0	-0.019	-0.003	21.991	-0.279	-0.279	0.000	0.000	0.000	0.000
124	A	139	SER	0	0.037	0.019	23.657	0.587	0.587	0.000	0.000	0.000	0.000
125	A	140	PRO	0	0.037	0.010	24.864	-0.464	-0.464	0.000	0.000	0.000	0.000
126	A	141	VAL	0	-0.031	0.002	23.011	-0.089	-0.089	0.000	0.000	0.000	0.000
127	A	142	ARG	1	0.852	0.909	26.243	10.076	10.076	0.000	0.000	0.000	0.000
128	A	143	LEU	0	-0.009	0.001	29.702	0.140	0.140	0.000	0.000	0.000	0.000

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