FMO DATABASE

FMODB ID: K9Q73

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

Total energy (hartree)

FMO2-HF: Electronic energy	-883422.825825
FMO2-HF: Nuclear repulsion	839423.806492
FMO2-HF: Total energy	-43999.019333
FMO2-MP2: Total energy	-44126.064591

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.
-4.815	1.148	1.71	-3.045	-4.626	-0.006

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 : 0.038 / q_NPA : 0.018

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	-0.012	-0.018	2.611	-2.601	0.891	0.614	-1.924	-2.182	0.005
4	A	5	GLN	0	0.015	0.007	2.871	-1.477	-0.236	1.057	-0.746	-1.552	-0.009
5	A	6	GLU	-1	-0.769	-0.870	5.225	-0.121	-0.071	-0.001	-0.002	-0.046	0.000
6	A	7	SER	0	-0.018	-0.010	8.632	0.006	0.006	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.027	0.000	11.638	0.003	0.003	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.031	0.029	14.279	0.013	0.013	0.000	0.000	0.000	0.000
9	A	10	GLY	0	-0.009	-0.013	15.953	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.018	-0.005	19.080	0.010	0.010	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.016	-0.007	22.743	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.024	0.013	25.016	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.013	-0.003	28.388	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.012	-0.004	29.752	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.002	0.009	28.223	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.033	-0.046	25.357	0.004	0.004	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.019	0.001	18.878	0.002	0.002	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.897	0.952	16.845	0.199	0.199	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.023	0.036	14.150	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.023	-0.026	13.402	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	22	CYS	0	-0.084	-0.042	7.636	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.020	0.037	7.752	0.027	0.027	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.022	0.001	6.364	-0.147	-0.147	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.053	-0.027	5.046	0.093	0.093	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.050	0.020	6.913	-0.451	-0.451	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.714	0.813	8.293	0.661	0.661	0.000	0.000	0.000	0.000
27	A	28	THR	0	0.029	0.020	11.218	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.006	-0.018	13.487	0.027	0.027	0.000	0.000	0.000	0.000
29	A	30	DSN	0	-0.037	-0.051	17.265	0.012	0.012	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.037	-0.024	16.785	0.018	0.018	0.000	0.000	0.000	0.000
31	A	32	TYR	0	-0.017	-0.012	10.441	0.027	0.027	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.844	-0.914	15.059	-0.174	-0.174	0.000	0.000	0.000	0.000
33	A	34	MET	0	0.031	0.027	8.979	-0.064	-0.064	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.008	-0.020	12.069	0.049	0.049	0.000	0.000	0.000	0.000
35	A	36	TRP	0	-0.006	0.002	11.594	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.033	0.008	12.705	0.021	0.021	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.778	0.879	14.167	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.014	-0.017	16.040	0.032	0.032	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.049	0.037	17.654	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.005	-0.006	20.832	0.017	0.017	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.012	0.003	22.110	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.863	0.936	22.161	-0.096	-0.096	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.903	-0.947	20.380	0.159	0.159	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.850	0.939	10.985	-0.282	-0.282	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.774	-0.861	17.811	0.048	0.048	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.001	-0.007	17.128	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.031	-0.014	17.274	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.007	-0.016	17.470	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.004	-0.004	16.589	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.039	-0.026	16.165	0.014	0.014	0.000	0.000	0.000	0.000
51	A	52	ASN	0	0.044	0.040	16.885	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.034	-0.015	13.376	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.864	-0.905	17.580	-0.232	-0.232	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.006	-0.024	20.870	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.025	-0.006	21.104	0.014	0.014	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.919	0.964	20.308	0.142	0.142	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.004	0.001	21.134	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.029	-0.023	19.936	0.009	0.009	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.049	0.039	21.196	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.066	0.049	22.056	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.008	-0.017	23.789	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.017	0.020	23.674	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.012	0.001	21.686	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.875	0.937	25.032	0.022	0.022	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.022	0.018	26.833	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.717	0.837	25.497	0.014	0.014	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.012	-0.011	20.410	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.050	-0.034	22.212	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.016	0.007	15.623	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.017	-0.007	18.318	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.866	0.918	15.704	0.251	0.251	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.783	-0.867	16.253	-0.277	-0.277	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.072	0.013	15.929	-0.083	-0.083	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.007	0.020	17.075	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.869	0.908	14.888	0.254	0.254	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.899	0.968	11.365	0.459	0.459	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.021	0.008	10.774	-0.101	-0.101	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.010	-0.003	11.955	0.065	0.065	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.047	-0.038	13.531	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.005	-0.008	16.214	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	GLN	0	0.002	0.002	17.784	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.026	-0.005	18.802	0.008	0.008	0.000	0.000	0.000	0.000
83	A	82	ASN	0	0.074	0.031	22.589	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	82	SER	0	0.007	0.014	26.347	0.005	0.005	0.000	0.000	0.000	0.000
85	A	82	LEU	0	-0.017	0.012	22.479	0.005	0.005	0.000	0.000	0.000	0.000
86	A	83	LYS	1	0.904	0.939	26.236	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	84	PRO	0	0.043	0.027	26.100	0.002	0.002	0.000	0.000	0.000	0.000
88	A	85	GLU	-1	-0.805	-0.908	25.941	0.026	0.026	0.000	0.000	0.000	0.000
89	A	86	ASP	-1	-0.777	-0.843	22.536	0.003	0.003	0.000	0.000	0.000	0.000
90	A	87	THR	0	-0.031	-0.004	21.335	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	88	ALA	0	-0.027	-0.019	18.120	0.012	0.012	0.000	0.000	0.000	0.000
92	A	89	VAL	0	0.038	0.040	12.709	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	90	TYR	0	-0.025	-0.037	13.871	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	91	THR	0	-0.007	-0.016	8.256	0.011	0.011	0.000	0.000	0.000	0.000
95	A	93	GLY	0	0.047	0.012	7.823	0.086	0.086	0.000	0.000	0.000	0.000
96	A	94	ALA	0	-0.016	-0.024	8.675	-0.070	-0.070	0.000	0.000	0.000	0.000
97	A	95	GLY	0	0.063	0.038	10.383	0.084	0.084	0.000	0.000	0.000	0.000
98	A	96	GLU	-1	-0.799	-0.878	12.309	-0.424	-0.424	0.000	0.000	0.000	0.000
99	A	97	GLY	0	0.020	0.015	15.821	0.035	0.035	0.000	0.000	0.000	0.000
100	A	98	GLY	0	-0.030	-0.011	18.462	0.022	0.022	0.000	0.000	0.000	0.000
101	A	99	THR	0	-0.030	-0.001	14.126	0.041	0.041	0.000	0.000	0.000	0.000
102	A	100	TRP	0	-0.071	-0.041	12.139	-0.054	-0.054	0.000	0.000	0.000	0.000
103	A	101	ASP	-1	-0.797	-0.876	9.281	-0.298	-0.298	0.000	0.000	0.000	0.000
104	A	102	SER	0	-0.029	-0.014	5.480	0.157	0.157	0.000	0.000	0.000	0.000
105	A	103	TRP	0	0.033	-0.012	4.880	-0.161	-0.161	0.000	0.000	0.000	0.000
106	A	104	GLY	0	0.004	0.022	3.407	-0.848	-0.068	0.034	-0.322	-0.491	-0.002
107	A	105	GLN	0	-0.053	-0.040	3.603	0.290	0.690	0.006	-0.051	-0.355	0.000
108	A	106	GLY	0	-0.023	-0.007	6.094	0.060	0.060	0.000	0.000	0.000	0.000
109	A	107	THR	0	-0.058	-0.034	9.289	-0.045	-0.045	0.000	0.000	0.000	0.000
110	A	108	GLN	0	0.016	0.001	12.105	0.025	0.025	0.000	0.000	0.000	0.000
111	A	109	VAL	0	-0.003	0.000	15.723	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	110	THR	0	0.001	-0.004	18.770	0.016	0.016	0.000	0.000	0.000	0.000
113	A	111	VAL	0	-0.001	0.014	22.189	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	112	SER	0	-0.001	0.005	25.384	0.007	0.007	0.000	0.000	0.000	0.000
115	A	113	SER	0	0.026	0.009	28.725	-0.007	-0.007	0.000	0.000	0.000	0.000

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