FMO DATABASE

FMODB ID: N95LQ

Calculation Name: 1VLA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VLA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X021

Base Structure: X-ray

Registration Date: 2023-09-20

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	144
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1283769.425434
FMO2-HF: Nuclear repulsion	1223132.53273
FMO2-HF: Total energy	-60636.892704
FMO2-MP2: Total energy	-60807.796417

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:-5:HIS)

Summations of interaction energy for fragment #1(A:-5:HIS)

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.
-0.856	0.46	-0.014	-0.521	-0.78	0.003

Interaction energy analysis for fragmet #1(A:-5:HIS)

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 : -0.025

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	-3	HIS	0	0.015	0.013	3.782	-1.237	0.079	-0.014	-0.521	-0.780	0.003
4	A	-2	HIS	0	-0.050	-0.012	5.860	0.330	0.330	0.000	0.000	0.000	0.000
5	A	-1	HIS	0	0.042	0.011	8.843	-0.030	-0.030	0.000	0.000	0.000	0.000
6	A	0	HIS	0	0.003	0.004	12.279	0.038	0.038	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.008	-0.011	15.336	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	2	GLN	0	-0.006	-0.001	19.017	0.016	0.016	0.000	0.000	0.000	0.000
9	A	3	ALA	0	0.029	0.012	22.204	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	4	ARG	1	0.884	0.944	25.858	-0.103	-0.103	0.000	0.000	0.000	0.000
11	A	5	TRP	0	-0.020	-0.009	28.552	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	6	ILE	0	-0.045	-0.039	32.086	0.000	0.000	0.000	0.000	0.000	0.000
13	A	7	GLY	0	0.047	0.034	34.592	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	8	ASN	0	-0.034	-0.022	37.528	0.000	0.000	0.000	0.000	0.000	0.000
15	A	9	MET	0	0.010	0.014	36.755	0.003	0.003	0.000	0.000	0.000	0.000
16	A	10	MET	0	-0.026	0.017	34.672	0.003	0.003	0.000	0.000	0.000	0.000
17	A	11	PHE	0	-0.017	-0.018	29.169	0.003	0.003	0.000	0.000	0.000	0.000
18	A	12	HIS	0	-0.026	-0.031	28.686	0.000	0.000	0.000	0.000	0.000	0.000
19	A	13	VAL	0	-0.002	0.002	23.573	0.007	0.007	0.000	0.000	0.000	0.000
20	A	14	ARG	1	0.905	0.970	24.216	-0.112	-0.112	0.000	0.000	0.000	0.000
21	A	15	THR	0	-0.015	-0.039	21.670	0.009	0.009	0.000	0.000	0.000	0.000
22	A	16	ASP	-1	-0.848	-0.913	15.743	0.200	0.200	0.000	0.000	0.000	0.000
23	A	17	SER	0	-0.040	-0.009	18.884	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	18	ASN	0	-0.052	-0.036	20.892	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	19	HIS	0	-0.018	-0.004	23.442	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	20	ASP	-1	-0.839	-0.900	25.851	0.102	0.102	0.000	0.000	0.000	0.000
27	A	21	VAL	0	-0.005	-0.003	26.294	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	22	LEU	0	-0.009	-0.012	29.035	0.003	0.003	0.000	0.000	0.000	0.000
29	A	23	MET	0	-0.005	0.006	27.720	0.002	0.002	0.000	0.000	0.000	0.000
30	A	24	ASP	-1	-0.733	-0.873	33.065	0.076	0.076	0.000	0.000	0.000	0.000
31	A	25	THR	0	-0.050	-0.048	36.503	0.002	0.002	0.000	0.000	0.000	0.000
32	A	26	LYS	1	0.998	0.995	38.860	-0.065	-0.065	0.000	0.000	0.000	0.000
33	A	27	GLU	-1	-0.874	-0.928	42.532	0.057	0.057	0.000	0.000	0.000	0.000
34	A	28	GLU	-1	-0.931	-0.970	44.989	0.058	0.058	0.000	0.000	0.000	0.000
35	A	29	VAL	0	-0.090	-0.046	40.417	0.000	0.000	0.000	0.000	0.000	0.000
36	A	30	GLY	0	0.005	0.004	41.315	0.003	0.003	0.000	0.000	0.000	0.000
37	A	31	GLY	0	-0.046	-0.035	40.471	0.001	0.001	0.000	0.000	0.000	0.000
38	A	32	LYS	1	0.895	0.936	40.775	-0.064	-0.064	0.000	0.000	0.000	0.000
39	A	33	ASP	-1	-0.853	-0.908	41.073	0.065	0.065	0.000	0.000	0.000	0.000
40	A	34	ALA	0	0.016	0.016	39.774	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	35	ALA	0	-0.058	-0.034	35.087	0.001	0.001	0.000	0.000	0.000	0.000
42	A	36	PRO	0	0.030	0.020	33.833	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	37	ARG	1	0.842	0.925	34.650	-0.073	-0.073	0.000	0.000	0.000	0.000
44	A	38	PRO	0	0.056	0.007	30.295	0.003	0.003	0.000	0.000	0.000	0.000
45	A	39	LEU	0	-0.024	-0.017	30.405	0.005	0.005	0.000	0.000	0.000	0.000
46	A	40	GLU	-1	-0.820	-0.909	31.819	0.086	0.086	0.000	0.000	0.000	0.000
47	A	41	LEU	0	-0.005	0.008	28.673	0.001	0.001	0.000	0.000	0.000	0.000
48	A	42	VAL	0	-0.027	-0.009	26.697	0.005	0.005	0.000	0.000	0.000	0.000
49	A	43	LEU	0	0.009	0.001	27.856	0.005	0.005	0.000	0.000	0.000	0.000
50	A	44	THR	0	0.013	0.007	29.975	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	45	GLY	0	0.003	-0.002	26.190	0.000	0.000	0.000	0.000	0.000	0.000
52	A	46	LEU	0	-0.007	-0.001	24.627	0.004	0.004	0.000	0.000	0.000	0.000
53	A	47	MET	0	0.009	0.008	26.920	0.000	0.000	0.000	0.000	0.000	0.000
54	A	48	GLY	0	0.007	0.009	27.514	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	49	CYS	0	-0.055	-0.031	23.112	0.004	0.004	0.000	0.000	0.000	0.000
56	A	50	THR	0	0.029	0.029	24.808	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	51	GLY	0	0.071	0.011	27.023	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	52	MET	0	-0.026	-0.024	24.931	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	53	ASP	-1	-0.797	-0.839	23.489	0.158	0.158	0.000	0.000	0.000	0.000
60	A	54	VAL	0	0.010	-0.002	25.982	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	55	VAL	0	0.003	0.004	29.231	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	56	SER	0	-0.030	-0.011	24.128	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	57	ILE	0	-0.022	-0.014	25.707	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	58	LEU	0	0.058	0.012	28.390	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	59	ARG	1	0.975	0.990	28.607	-0.080	-0.080	0.000	0.000	0.000	0.000
66	A	60	LYS	1	0.927	0.977	24.935	-0.095	-0.095	0.000	0.000	0.000	0.000
67	A	61	MET	0	-0.110	-0.060	29.463	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	62	LYS	1	0.898	0.947	32.378	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	63	VAL	0	0.071	0.039	34.644	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	64	ILE	0	-0.030	-0.008	32.580	0.000	0.000	0.000	0.000	0.000	0.000
71	A	65	ASP	-1	-0.918	-0.949	35.899	0.043	0.043	0.000	0.000	0.000	0.000
72	A	66	GLN	0	0.041	0.024	38.552	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	67	MET	0	-0.077	-0.032	34.452	0.001	0.001	0.000	0.000	0.000	0.000
74	A	68	LYS	1	0.930	0.966	39.282	-0.039	-0.039	0.000	0.000	0.000	0.000
75	A	69	ASP	-1	-0.881	-0.943	39.776	0.051	0.051	0.000	0.000	0.000	0.000
76	A	70	PHE	0	-0.070	-0.052	31.977	0.001	0.001	0.000	0.000	0.000	0.000
77	A	71	ARG	1	0.789	0.911	36.410	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	72	ILE	0	0.000	0.014	31.266	0.000	0.000	0.000	0.000	0.000	0.000
79	A	73	GLU	-1	-0.850	-0.917	35.395	0.064	0.064	0.000	0.000	0.000	0.000
80	A	74	ILE	0	-0.006	-0.012	31.607	0.003	0.003	0.000	0.000	0.000	0.000
81	A	75	GLU	-1	-0.895	-0.944	35.621	0.067	0.067	0.000	0.000	0.000	0.000
82	A	76	TYR	0	-0.032	-0.041	34.853	0.005	0.005	0.000	0.000	0.000	0.000
83	A	77	GLU	-1	-0.897	-0.944	36.538	0.069	0.069	0.000	0.000	0.000	0.000
84	A	78	ARG	1	0.944	0.965	32.630	-0.097	-0.097	0.000	0.000	0.000	0.000
85	A	79	THR	0	0.007	0.023	36.704	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	80	GLU	-1	-0.801	-0.893	38.281	0.078	0.078	0.000	0.000	0.000	0.000
87	A	81	GLU	-1	-0.892	-0.932	40.161	0.075	0.075	0.000	0.000	0.000	0.000
88	A	82	HIS	0	-0.049	-0.021	36.398	0.007	0.007	0.000	0.000	0.000	0.000
89	A	83	PRO	0	-0.004	-0.016	32.612	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	84	ARG	1	0.773	0.879	34.402	-0.084	-0.084	0.000	0.000	0.000	0.000
91	A	85	ILE	0	-0.028	-0.017	31.539	0.007	0.007	0.000	0.000	0.000	0.000
92	A	86	PHE	0	0.027	0.000	30.735	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	87	THR	0	0.017	0.006	32.891	0.003	0.003	0.000	0.000	0.000	0.000
94	A	88	LYS	1	0.955	0.987	35.270	-0.073	-0.073	0.000	0.000	0.000	0.000
95	A	89	VAL	0	0.041	0.012	30.950	0.001	0.001	0.000	0.000	0.000	0.000
96	A	90	HIS	0	-0.009	0.039	33.908	0.005	0.005	0.000	0.000	0.000	0.000
97	A	91	LEU	0	-0.004	-0.018	30.193	0.001	0.001	0.000	0.000	0.000	0.000
98	A	92	LYS	1	0.902	0.975	34.568	-0.066	-0.066	0.000	0.000	0.000	0.000
99	A	93	TYR	0	-0.039	-0.038	29.537	0.002	0.002	0.000	0.000	0.000	0.000
100	A	94	ILE	0	0.022	0.011	36.262	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	95	PHE	0	-0.001	-0.022	34.736	0.001	0.001	0.000	0.000	0.000	0.000
102	A	96	LYS	1	0.907	0.971	40.272	-0.051	-0.051	0.000	0.000	0.000	0.000
103	A	97	PHE	0	0.012	-0.020	37.595	0.002	0.002	0.000	0.000	0.000	0.000
104	A	98	ASP	-1	-0.973	-0.976	43.142	0.033	0.033	0.000	0.000	0.000	0.000
105	A	99	GLY	0	0.008	0.008	45.360	0.000	0.000	0.000	0.000	0.000	0.000
106	A	100	GLU	-1	-0.923	-0.973	45.712	0.040	0.040	0.000	0.000	0.000	0.000
107	A	101	PRO	0	-0.033	-0.008	42.098	0.001	0.001	0.000	0.000	0.000	0.000
108	A	102	PRO	0	0.010	0.018	38.493	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	103	LYS	1	0.948	0.967	38.610	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	104	ASP	-1	-0.791	-0.881	37.910	0.054	0.054	0.000	0.000	0.000	0.000
111	A	105	LYS	1	0.818	0.904	34.915	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	106	VAL	0	0.006	0.009	33.814	0.006	0.006	0.000	0.000	0.000	0.000
113	A	107	GLU	-1	-0.905	-0.952	33.941	0.067	0.067	0.000	0.000	0.000	0.000
114	A	108	LYS	1	0.939	0.976	28.594	-0.090	-0.090	0.000	0.000	0.000	0.000
115	A	109	ALA	0	-0.020	-0.028	29.629	0.009	0.009	0.000	0.000	0.000	0.000
116	A	110	VAL	0	0.016	0.014	29.019	0.009	0.009	0.000	0.000	0.000	0.000
117	A	111	GLN	0	0.071	0.074	29.457	0.011	0.011	0.000	0.000	0.000	0.000
118	A	112	LEU	0	-0.104	-0.045	25.106	0.008	0.008	0.000	0.000	0.000	0.000
119	A	113	SER	0	0.001	0.011	25.013	0.012	0.012	0.000	0.000	0.000	0.000
120	A	114	GLN	0	-0.005	-0.022	24.921	0.016	0.016	0.000	0.000	0.000	0.000
121	A	115	GLU	-1	-0.883	-0.951	25.987	0.125	0.125	0.000	0.000	0.000	0.000
122	A	116	LYS	1	0.839	0.930	21.375	-0.158	-0.158	0.000	0.000	0.000	0.000
123	A	117	TYR	0	-0.069	-0.050	20.431	0.018	0.018	0.000	0.000	0.000	0.000
124	A	118	CYS	0	-0.019	0.016	20.526	0.014	0.014	0.000	0.000	0.000	0.000
125	A	119	SER	0	-0.022	-0.054	21.833	0.013	0.013	0.000	0.000	0.000	0.000
126	A	120	VAL	0	0.009	0.019	22.901	0.001	0.001	0.000	0.000	0.000	0.000
127	A	121	SER	0	0.030	-0.007	24.437	0.003	0.003	0.000	0.000	0.000	0.000
128	A	122	ALA	0	-0.031	0.005	18.960	0.003	0.003	0.000	0.000	0.000	0.000
129	A	123	ILE	0	-0.049	-0.015	20.069	0.013	0.013	0.000	0.000	0.000	0.000
130	A	124	LEU	0	-0.044	-0.019	21.848	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	125	LYS	1	0.946	0.970	23.691	-0.175	-0.175	0.000	0.000	0.000	0.000
132	A	126	CYS	0	-0.006	-0.001	26.773	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	127	SER	0	-0.028	-0.010	30.040	0.002	0.002	0.000	0.000	0.000	0.000
134	A	128	SER	0	-0.044	-0.040	32.512	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	129	LYS	1	0.932	0.961	29.577	-0.102	-0.102	0.000	0.000	0.000	0.000
136	A	130	VAL	0	0.029	0.028	28.566	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	131	THR	0	-0.064	-0.068	31.434	0.000	0.000	0.000	0.000	0.000	0.000
138	A	132	TYR	0	-0.041	-0.076	31.239	0.003	0.003	0.000	0.000	0.000	0.000
139	A	133	GLU	-1	-0.851	-0.904	35.032	0.062	0.062	0.000	0.000	0.000	0.000
140	A	134	ILE	0	-0.015	-0.011	35.171	0.003	0.003	0.000	0.000	0.000	0.000
141	A	135	VAL	0	0.025	0.025	38.621	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	136	TYR	0	0.012	-0.013	39.125	0.001	0.001	0.000	0.000	0.000	0.000
143	A	137	GLU	-1	-0.839	-0.925	43.660	0.051	0.051	0.000	0.000	0.000	0.000
144	A	138	ASN	0	0.005	-0.005	46.056	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:HIS)