FMO DATABASE

FMODB ID: R94N8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-881686.090612
FMO2-HF: Nuclear repulsion	837687.731702
FMO2-HF: Total energy	-43998.35891
FMO2-MP2: Total energy	-44125.420404

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.
-4.025	0.923	1.894	-2.439	-4.401	-0.008

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 : 0.021 / q_NPA : -0.007

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	4	LEU	0	-0.026	-0.027	2.482	-2.045	0.592	1.090	-1.476	-2.250	0.002
4	A	5	GLN	0	0.058	0.025	2.971	-2.169	-0.703	0.796	-0.765	-1.497	-0.009
5	A	6	GLU	-1	-0.775	-0.889	5.043	-0.426	-0.375	-0.001	-0.003	-0.047	0.000
6	A	7	SER	0	-0.044	-0.028	8.470	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.019	-0.005	11.391	0.034	0.034	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.013	0.034	14.060	0.036	0.036	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.014	-0.006	15.855	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.028	-0.011	19.065	0.016	0.016	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.003	0.001	22.742	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.024	0.009	24.886	0.013	0.013	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.026	0.006	28.288	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.024	-0.012	29.305	0.001	0.001	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.021	-0.002	27.843	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.036	-0.048	25.017	0.007	0.007	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.009	0.002	18.482	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.915	0.973	17.862	0.274	0.274	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.013	0.013	13.953	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.017	-0.029	12.685	0.035	0.035	0.000	0.000	0.000	0.000
21	A	22	CYS	0	-0.067	-0.024	8.127	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.005	0.012	7.656	0.105	0.105	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.027	0.009	6.170	-0.270	-0.270	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.040	-0.026	5.236	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.036	0.006	7.097	-0.184	-0.184	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.929	0.986	8.666	-0.199	-0.199	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.044	-0.025	11.147	-0.049	-0.049	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.006	-0.010	13.493	0.031	0.031	0.000	0.000	0.000	0.000
29	A	30	DSN	0	0.001	-0.020	17.250	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.018	-0.019	17.672	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	32	TYR	0	0.016	0.019	10.497	0.023	0.023	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.857	-0.928	15.089	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.023	-0.001	9.150	0.018	0.018	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.005	-0.010	12.088	0.018	0.018	0.000	0.000	0.000	0.000
35	A	36	TRP	0	-0.010	0.004	11.564	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.013	-0.012	12.234	0.040	0.040	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.804	0.893	14.390	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.005	-0.001	16.188	0.033	0.033	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.044	0.034	17.866	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.032	0.006	20.932	0.018	0.018	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.011	0.000	22.230	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.903	0.961	22.191	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.909	-0.946	20.409	0.153	0.153	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.923	0.965	11.800	-0.327	-0.327	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.851	-0.918	17.760	0.038	0.038	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.001	-0.011	17.172	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.030	-0.004	17.438	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.018	-0.033	17.541	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.010	0.010	16.617	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.048	-0.022	16.270	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	ASN	0	0.038	0.025	17.036	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.057	-0.023	13.716	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.899	-0.933	17.645	-0.103	-0.103	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.015	-0.003	20.971	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.044	-0.020	21.062	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.972	0.998	21.792	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.002	-0.008	21.441	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.009	-0.004	20.515	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.059	0.044	21.327	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.072	0.046	22.179	0.010	0.010	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.022	-0.035	23.967	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.009	0.014	23.858	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.022	0.012	21.935	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.882	0.933	25.227	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.011	0.012	27.198	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.794	0.889	25.935	0.050	0.050	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.015	0.000	20.498	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.035	-0.016	22.358	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.009	0.005	15.883	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.022	-0.009	18.313	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.863	0.929	16.009	0.148	0.148	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.847	-0.916	16.154	-0.268	-0.268	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.036	-0.022	15.872	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.041	0.015	16.216	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.930	0.963	14.802	0.324	0.324	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.916	0.978	11.319	0.301	0.301	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.011	0.005	10.813	-0.124	-0.124	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.008	0.000	11.982	0.081	0.081	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.049	-0.034	13.333	-0.038	-0.038	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.022	0.009	16.022	0.034	0.034	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.017	-0.013	17.757	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.012	0.004	18.227	0.023	0.023	0.000	0.000	0.000	0.000
83	A	82	ASN	0	0.090	0.041	22.532	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	82	SER	0	-0.008	-0.010	26.288	0.009	0.009	0.000	0.000	0.000	0.000
85	A	82	LEU	0	-0.018	0.002	22.580	0.009	0.009	0.000	0.000	0.000	0.000
86	A	83	LYS	1	0.997	0.996	26.566	0.039	0.039	0.000	0.000	0.000	0.000
87	A	84	PRO	0	0.062	0.031	26.370	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	85	GLU	-1	-0.890	-0.953	26.202	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	86	ASP	-1	-0.836	-0.882	22.854	-0.044	-0.044	0.000	0.000	0.000	0.000
90	A	87	THR	0	-0.029	-0.010	21.553	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	88	ALA	0	-0.038	-0.024	18.430	0.018	0.018	0.000	0.000	0.000	0.000
92	A	89	VAL	0	0.022	0.039	12.816	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	90	TYR	0	-0.043	-0.051	13.984	0.037	0.037	0.000	0.000	0.000	0.000
94	A	91	THR	0	-0.002	-0.013	8.284	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	93	GLY	0	0.063	0.023	7.747	0.047	0.047	0.000	0.000	0.000	0.000
96	A	94	ALA	0	-0.022	-0.018	8.942	-0.116	-0.116	0.000	0.000	0.000	0.000
97	A	95	GLY	0	0.053	0.018	10.386	0.154	0.154	0.000	0.000	0.000	0.000
98	A	96	GLU	-1	-0.851	-0.919	12.918	0.082	0.082	0.000	0.000	0.000	0.000
99	A	97	GLY	0	0.019	0.007	16.338	0.036	0.036	0.000	0.000	0.000	0.000
100	A	98	GLY	0	-0.041	-0.015	18.845	0.006	0.006	0.000	0.000	0.000	0.000
101	A	99	THR	0	-0.019	0.002	14.641	0.011	0.011	0.000	0.000	0.000	0.000
102	A	100	TRP	0	-0.054	-0.023	12.151	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	101	ASP	-1	-0.889	-0.958	10.111	0.594	0.594	0.000	0.000	0.000	0.000
104	A	102	SER	0	-0.033	0.002	5.275	0.623	0.623	0.000	0.000	0.000	0.000
105	A	103	TRP	0	-0.024	-0.039	5.440	-0.479	-0.479	0.000	0.000	0.000	0.000
106	A	104	GLY	0	0.002	0.020	3.721	-0.347	0.062	0.005	-0.118	-0.295	-0.001
107	A	105	GLN	0	-0.051	-0.039	3.645	0.175	0.560	0.004	-0.077	-0.312	0.000
108	A	106	GLY	0	0.008	0.020	6.375	0.144	0.144	0.000	0.000	0.000	0.000
109	A	107	THR	0	-0.056	-0.032	9.648	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	108	GLN	0	0.027	0.010	12.119	0.053	0.053	0.000	0.000	0.000	0.000
111	A	109	VAL	0	0.010	0.013	15.758	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	110	THR	0	-0.010	-0.023	18.693	0.021	0.021	0.000	0.000	0.000	0.000
113	A	111	VAL	0	-0.009	0.016	22.052	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	112	SER	0	0.022	0.011	25.172	0.008	0.008	0.000	0.000	0.000	0.000
115	A	113	SER	0	0.000	-0.003	28.411	-0.002	-0.002	0.000	0.000	0.000	0.000

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