FMO DATABASE

FMODB ID: QY57Y

Calculation Name: 1HCV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HCV

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	115
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-881849.085103
FMO2-HF: Nuclear repulsion	837850.417778
FMO2-HF: Total energy	-43998.667325
FMO2-MP2: Total energy	-44125.696061

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:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-4.941	1.21	1.295	-3.017	-4.428	-0.002

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.020

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	4	LEU	0	-0.030	-0.024	2.631	-3.057	0.861	0.564	-2.136	-2.345	0.007
4	A	5	GLN	0	0.045	0.022	2.918	-1.518	-0.099	0.721	-0.702	-1.438	-0.008
5	A	6	GLU	-1	-0.773	-0.887	5.079	-0.198	-0.146	-0.001	-0.003	-0.048	0.000
6	A	7	SER	0	-0.026	-0.017	8.566	0.012	0.012	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.019	-0.005	11.445	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.014	0.034	14.073	0.015	0.015	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.017	-0.002	15.851	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.030	-0.009	19.029	0.008	0.008	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.015	-0.008	22.703	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.024	0.013	24.882	0.007	0.007	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.028	0.009	28.306	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.022	-0.012	29.333	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.023	-0.002	27.887	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.034	-0.053	25.097	0.003	0.003	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.010	0.002	18.687	0.002	0.002	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.912	0.973	18.049	0.204	0.204	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.006	0.017	14.082	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.021	-0.032	12.615	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	CYS	0	-0.083	-0.031	8.116	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.003	0.014	7.743	0.035	0.035	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.027	0.007	6.298	-0.207	-0.207	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.042	-0.027	5.479	0.018	0.018	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.039	0.009	7.359	-0.365	-0.365	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.850	0.944	8.627	0.558	0.558	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.029	-0.015	11.185	-0.075	-0.075	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.024	-0.023	13.704	0.035	0.035	0.000	0.000	0.000	0.000
29	A	30	DSN	0	-0.053	-0.074	17.455	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.001	0.007	17.311	0.016	0.016	0.000	0.000	0.000	0.000
31	A	32	TYR	0	-0.007	-0.007	10.406	0.023	0.023	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.857	-0.926	15.199	-0.182	-0.182	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.005	0.010	9.185	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.010	-0.008	12.234	0.044	0.044	0.000	0.000	0.000	0.000
35	A	36	TRP	0	-0.013	-0.002	11.859	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.014	-0.011	12.596	0.025	0.025	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.789	0.889	14.321	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	39	GLN	0	0.000	-0.006	15.994	0.026	0.026	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.044	0.035	17.705	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.043	0.006	20.749	0.015	0.015	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.002	0.001	22.003	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.918	0.967	22.091	-0.068	-0.068	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.917	-0.947	20.289	0.131	0.131	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.873	0.950	11.081	-0.225	-0.225	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.813	-0.891	17.633	0.020	0.020	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.011	-0.009	17.166	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.034	-0.015	17.455	0.003	0.003	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.007	-0.025	17.589	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.010	0.009	16.758	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.056	-0.026	16.379	0.015	0.015	0.000	0.000	0.000	0.000
51	A	52	ASN	0	0.034	0.037	17.204	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.051	-0.017	13.901	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.829	-0.895	17.786	-0.229	-0.229	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.003	-0.021	21.133	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.044	-0.014	21.163	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.973	1.000	21.199	0.143	0.143	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.001	-0.011	21.327	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.021	-0.007	20.376	0.012	0.012	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.054	0.039	21.435	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.071	0.049	22.170	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.011	-0.032	24.000	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.001	0.012	23.827	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.027	0.012	21.908	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.879	0.932	25.230	0.034	0.034	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.017	0.013	27.242	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.724	0.842	25.777	0.029	0.029	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.019	-0.005	20.237	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.035	-0.016	22.432	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.008	0.011	15.952	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.014	-0.007	18.348	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.859	0.924	16.018	0.249	0.249	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.834	-0.915	16.279	-0.289	-0.289	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.067	0.001	16.041	-0.083	-0.083	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.033	0.011	16.426	-0.046	-0.046	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.916	0.960	14.971	0.278	0.278	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.897	0.967	11.609	0.461	0.461	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.001	0.005	10.984	-0.099	-0.099	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.003	0.004	12.060	0.060	0.060	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.051	-0.039	13.367	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.023	0.010	16.044	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.025	-0.024	17.755	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.022	0.000	18.662	0.011	0.011	0.000	0.000	0.000	0.000
83	A	82	ASN	0	0.091	0.050	22.541	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	82	SER	0	0.006	0.003	26.290	0.005	0.005	0.000	0.000	0.000	0.000
85	A	82	LEU	0	-0.019	0.011	22.504	0.005	0.005	0.000	0.000	0.000	0.000
86	A	83	LYS	1	1.001	1.001	26.484	0.015	0.015	0.000	0.000	0.000	0.000
87	A	84	PRO	0	0.064	0.033	26.264	0.000	0.000	0.000	0.000	0.000	0.000
88	A	85	GLU	-1	-0.886	-0.955	26.062	0.015	0.015	0.000	0.000	0.000	0.000
89	A	86	ASP	-1	-0.810	-0.868	22.745	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	87	THR	0	-0.008	0.011	21.431	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	88	ALA	0	-0.040	-0.023	18.274	0.010	0.010	0.000	0.000	0.000	0.000
92	A	89	VAL	0	0.018	0.032	12.620	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	90	TYR	0	-0.049	-0.063	13.875	0.001	0.001	0.000	0.000	0.000	0.000
94	A	91	THR	0	0.022	-0.008	8.116	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	93	GLY	0	0.061	0.020	7.773	0.059	0.059	0.000	0.000	0.000	0.000
96	A	94	ALA	0	-0.017	-0.018	9.052	-0.054	-0.054	0.000	0.000	0.000	0.000
97	A	95	GLY	0	0.056	0.022	10.583	0.071	0.071	0.000	0.000	0.000	0.000
98	A	96	GLU	-1	-0.836	-0.900	12.908	-0.390	-0.390	0.000	0.000	0.000	0.000
99	A	97	GLY	0	0.022	0.008	16.323	0.029	0.029	0.000	0.000	0.000	0.000
100	A	98	GLY	0	-0.033	-0.011	18.844	0.021	0.021	0.000	0.000	0.000	0.000
101	A	99	THR	0	-0.030	-0.001	14.693	0.038	0.038	0.000	0.000	0.000	0.000
102	A	100	TRP	0	-0.063	-0.028	12.288	-0.051	-0.051	0.000	0.000	0.000	0.000
103	A	101	ASP	-1	-0.844	-0.927	9.587	-0.262	-0.262	0.000	0.000	0.000	0.000
104	A	102	SER	0	-0.033	-0.004	5.579	0.169	0.169	0.000	0.000	0.000	0.000
105	A	103	TRP	0	0.014	-0.030	5.456	-0.156	-0.156	0.000	0.000	0.000	0.000
106	A	104	GLY	0	0.013	0.026	3.650	-0.319	0.104	0.007	-0.129	-0.301	-0.001
107	A	105	GLN	0	-0.055	-0.049	3.660	0.219	0.558	0.004	-0.047	-0.296	0.000
108	A	106	GLY	0	-0.027	0.004	6.254	0.070	0.070	0.000	0.000	0.000	0.000
109	A	107	THR	0	-0.049	-0.025	9.551	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	108	GLN	0	0.016	-0.001	12.080	0.024	0.024	0.000	0.000	0.000	0.000
111	A	109	VAL	0	0.006	0.010	15.696	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	110	THR	0	0.002	-0.007	18.669	0.015	0.015	0.000	0.000	0.000	0.000
113	A	111	VAL	0	-0.010	0.014	22.004	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	112	SER	0	0.025	0.013	25.149	0.007	0.007	0.000	0.000	0.000	0.000
115	A	113	SER	0	0.007	-0.001	28.368	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)