FMO DATABASE

FMODB ID: QVM8Y

Calculation Name: 3ETI-A-Xray372

Preferred Name: Replicase polyprotein 1ab

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3ETI

Chain ID: A

ChEMBL ID: CHEMBL4295624

UniProt ID: Q98VG9

Base Structure: X-ray

Registration Date: 2023-09-22

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	167
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1691065.341245
FMO2-HF: Nuclear repulsion	1627074.21634
FMO2-HF: Total energy	-63991.124906
FMO2-MP2: Total energy	-64179.796278

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:34:ASP)

Summations of interaction energy for fragment #1(A:34:ASP)

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.
-3.496	0.65399999999998	1.504	-1.948	-3.703	0.004

Interaction energy analysis for fragmet #1(A:34:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.931 / q_NPA : -0.971

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	36	ILE	0	-0.026	-0.012	3.254	-9.048	-6.702	0.016	-1.061	-1.300	0.005
4	A	37	LEU	0	0.061	0.031	2.557	6.666	7.854	1.491	-0.830	-1.849	-0.001
5	A	38	PRO	0	-0.054	-0.022	4.186	-4.882	-4.693	0.000	-0.015	-0.174	0.000
6	A	39	PHE	0	-0.027	-0.018	7.389	-1.262	-1.262	0.000	0.000	0.000	0.000
7	A	40	TYR	0	-0.010	-0.017	10.753	-1.629	-1.629	0.000	0.000	0.000	0.000
8	A	41	LYS	1	0.858	0.926	8.889	-27.535	-27.535	0.000	0.000	0.000	0.000
9	A	42	ALA	0	0.013	0.035	12.321	-1.070	-1.070	0.000	0.000	0.000	0.000
10	A	43	GLY	0	0.018	0.008	15.233	-0.493	-0.493	0.000	0.000	0.000	0.000
11	A	44	LYS	1	0.849	0.908	12.945	-16.726	-16.726	0.000	0.000	0.000	0.000
12	A	45	VAL	0	-0.015	0.000	12.155	1.653	1.653	0.000	0.000	0.000	0.000
13	A	46	SER	0	0.013	0.010	7.859	-1.222	-1.222	0.000	0.000	0.000	0.000
14	A	47	PHE	0	-0.001	-0.010	10.411	-1.406	-1.406	0.000	0.000	0.000	0.000
15	A	48	TYR	0	0.050	0.016	4.268	-3.258	-3.149	-0.001	-0.025	-0.083	0.000
16	A	49	GLN	0	-0.013	-0.033	10.443	-1.435	-1.435	0.000	0.000	0.000	0.000
17	A	50	GLY	0	0.019	0.013	11.217	1.256	1.256	0.000	0.000	0.000	0.000
18	A	51	ASP	-1	-0.903	-0.948	12.929	17.624	17.624	0.000	0.000	0.000	0.000
19	A	52	LEU	0	-0.001	-0.012	13.307	1.211	1.211	0.000	0.000	0.000	0.000
20	A	53	ASP	-1	-0.883	-0.949	13.889	19.949	19.949	0.000	0.000	0.000	0.000
21	A	54	VAL	0	0.033	0.021	9.850	1.378	1.378	0.000	0.000	0.000	0.000
22	A	55	LEU	0	-0.024	-0.015	9.029	2.906	2.906	0.000	0.000	0.000	0.000
23	A	56	ILE	0	-0.045	-0.026	9.192	2.731	2.731	0.000	0.000	0.000	0.000
24	A	57	ASN	0	-0.068	-0.036	9.229	0.129	0.129	0.000	0.000	0.000	0.000
25	A	58	PHE	0	-0.010	-0.010	5.019	-0.089	-0.089	0.000	0.000	0.000	0.000
26	A	59	LEU	0	-0.018	0.006	4.440	8.027	8.301	-0.001	-0.017	-0.255	0.000
27	A	60	GLU	-1	-0.932	-0.952	6.429	43.712	43.712	0.000	0.000	0.000	0.000
28	A	61	PRO	0	-0.050	-0.021	9.230	-0.841	-0.841	0.000	0.000	0.000	0.000
29	A	62	ASP	-1	-0.748	-0.859	11.446	21.942	21.942	0.000	0.000	0.000	0.000
30	A	63	VAL	0	-0.049	-0.030	14.216	-2.056	-2.056	0.000	0.000	0.000	0.000
31	A	64	LEU	0	0.021	0.015	14.539	1.079	1.079	0.000	0.000	0.000	0.000
32	A	65	VAL	0	-0.033	-0.024	16.317	-1.448	-1.448	0.000	0.000	0.000	0.000
33	A	66	ASN	0	-0.014	-0.021	18.599	0.484	0.484	0.000	0.000	0.000	0.000
34	A	67	ALA	0	0.003	0.003	21.399	-0.538	-0.538	0.000	0.000	0.000	0.000
35	A	68	ALA	0	-0.001	0.010	23.513	-0.252	-0.252	0.000	0.000	0.000	0.000
36	A	69	ASN	0	-0.042	-0.044	26.801	-0.185	-0.185	0.000	0.000	0.000	0.000
37	A	70	GLY	0	0.036	0.014	30.613	0.082	0.082	0.000	0.000	0.000	0.000
38	A	71	ASP	-1	-0.859	-0.920	32.996	8.943	8.943	0.000	0.000	0.000	0.000
39	A	72	LEU	0	-0.020	-0.009	28.594	-0.099	-0.099	0.000	0.000	0.000	0.000
40	A	73	ARG	1	0.844	0.916	31.206	-8.908	-8.908	0.000	0.000	0.000	0.000
41	A	74	HIS	0	0.036	0.004	26.434	0.282	0.282	0.000	0.000	0.000	0.000
42	A	75	VAL	0	0.015	0.008	28.282	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	76	GLY	0	-0.007	-0.016	26.714	0.283	0.283	0.000	0.000	0.000	0.000
44	A	77	GLY	0	-0.001	-0.013	23.179	0.075	0.075	0.000	0.000	0.000	0.000
45	A	78	VAL	0	0.053	0.051	19.525	0.507	0.507	0.000	0.000	0.000	0.000
46	A	79	ALA	0	0.064	0.045	21.703	0.193	0.193	0.000	0.000	0.000	0.000
47	A	80	ARG	1	0.943	0.976	23.966	-11.935	-11.935	0.000	0.000	0.000	0.000
48	A	81	ALA	0	0.001	0.007	20.188	-0.154	-0.154	0.000	0.000	0.000	0.000
49	A	82	ILE	0	0.053	0.034	18.691	0.191	0.191	0.000	0.000	0.000	0.000
50	A	83	ASP	-1	-0.777	-0.865	20.864	11.629	11.629	0.000	0.000	0.000	0.000
51	A	84	VAL	0	-0.021	-0.006	22.682	-0.199	-0.199	0.000	0.000	0.000	0.000
52	A	85	PHE	0	0.058	0.044	14.992	-0.402	-0.402	0.000	0.000	0.000	0.000
53	A	86	THR	0	0.008	0.002	20.573	-0.158	-0.158	0.000	0.000	0.000	0.000
54	A	87	GLY	0	0.035	0.019	22.581	-0.444	-0.444	0.000	0.000	0.000	0.000
55	A	88	GLY	0	-0.038	-0.030	25.413	-0.628	-0.628	0.000	0.000	0.000	0.000
56	A	89	LYS	1	0.871	0.923	24.211	-13.363	-13.363	0.000	0.000	0.000	0.000
57	A	90	LEU	0	0.072	0.051	23.097	-0.314	-0.314	0.000	0.000	0.000	0.000
58	A	91	THR	0	-0.025	-0.051	26.260	-0.526	-0.526	0.000	0.000	0.000	0.000
59	A	92	LYS	1	0.808	0.914	29.373	-11.056	-11.056	0.000	0.000	0.000	0.000
60	A	93	ARG	1	0.919	0.916	27.076	-11.090	-11.090	0.000	0.000	0.000	0.000
61	A	94	SER	0	0.005	-0.003	28.883	-0.161	-0.161	0.000	0.000	0.000	0.000
62	A	95	LYS	1	0.916	0.952	31.191	-9.529	-9.529	0.000	0.000	0.000	0.000
63	A	96	GLU	-1	-0.863	-0.888	32.642	9.607	9.607	0.000	0.000	0.000	0.000
64	A	97	TYR	0	0.040	0.008	31.763	-0.179	-0.179	0.000	0.000	0.000	0.000
65	A	98	LEU	0	0.001	-0.015	33.897	-0.229	-0.229	0.000	0.000	0.000	0.000
66	A	99	LYS	1	0.887	0.958	36.396	-8.458	-8.458	0.000	0.000	0.000	0.000
67	A	100	SER	0	-0.011	0.000	36.970	-0.198	-0.198	0.000	0.000	0.000	0.000
68	A	101	SER	0	-0.027	-0.008	34.885	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	102	LYS	1	0.885	0.952	34.169	-9.218	-9.218	0.000	0.000	0.000	0.000
70	A	103	ALA	0	0.066	0.043	34.707	0.299	0.299	0.000	0.000	0.000	0.000
71	A	104	ILE	0	-0.006	0.000	29.012	-0.090	-0.090	0.000	0.000	0.000	0.000
72	A	105	ALA	0	0.010	0.000	32.656	0.047	0.047	0.000	0.000	0.000	0.000
73	A	106	PRO	0	0.000	-0.017	31.760	0.235	0.235	0.000	0.000	0.000	0.000
74	A	107	GLY	0	-0.040	-0.019	30.377	-0.305	-0.305	0.000	0.000	0.000	0.000
75	A	108	ASN	0	-0.073	-0.022	29.984	-0.078	-0.078	0.000	0.000	0.000	0.000
76	A	109	ALA	0	0.026	0.000	24.900	0.153	0.153	0.000	0.000	0.000	0.000
77	A	110	VAL	0	-0.042	-0.018	26.378	-0.233	-0.233	0.000	0.000	0.000	0.000
78	A	111	LEU	0	0.063	0.024	20.846	0.228	0.228	0.000	0.000	0.000	0.000
79	A	112	PHE	0	-0.098	-0.046	24.088	-0.632	-0.632	0.000	0.000	0.000	0.000
80	A	113	GLU	-1	-0.853	-0.945	22.858	13.128	13.128	0.000	0.000	0.000	0.000
81	A	114	ASN	0	-0.035	-0.019	20.672	-0.067	-0.067	0.000	0.000	0.000	0.000
82	A	115	VAL	0	-0.049	-0.014	22.155	-0.605	-0.605	0.000	0.000	0.000	0.000
83	A	116	LEU	0	-0.073	-0.039	19.019	-0.674	-0.674	0.000	0.000	0.000	0.000
84	A	117	GLU	-1	-0.814	-0.898	20.558	14.681	14.681	0.000	0.000	0.000	0.000
85	A	118	HIS	0	-0.063	-0.051	16.605	0.844	0.844	0.000	0.000	0.000	0.000
86	A	119	LEU	0	0.027	0.036	14.893	1.082	1.082	0.000	0.000	0.000	0.000
87	A	120	SER	0	0.009	0.008	17.606	-1.496	-1.496	0.000	0.000	0.000	0.000
88	A	121	VAL	0	-0.040	-0.023	18.505	0.718	0.718	0.000	0.000	0.000	0.000
89	A	122	MET	0	-0.008	0.014	20.104	-0.987	-0.987	0.000	0.000	0.000	0.000
90	A	123	ASN	0	0.016	0.017	21.831	0.324	0.324	0.000	0.000	0.000	0.000
91	A	124	ALA	0	0.051	0.016	23.182	-0.450	-0.450	0.000	0.000	0.000	0.000
92	A	125	VAL	0	-0.015	0.011	25.099	0.027	0.027	0.000	0.000	0.000	0.000
93	A	126	GLY	0	0.064	0.030	27.746	-0.210	-0.210	0.000	0.000	0.000	0.000
94	A	127	PRO	0	-0.076	-0.028	28.609	-0.349	-0.349	0.000	0.000	0.000	0.000
95	A	128	ARG	1	0.935	0.980	30.564	-8.922	-8.922	0.000	0.000	0.000	0.000
96	A	129	ASN	0	-0.009	-0.017	33.001	0.002	0.002	0.000	0.000	0.000	0.000
97	A	130	GLY	0	0.029	0.014	34.376	-0.206	-0.206	0.000	0.000	0.000	0.000
98	A	131	ASP	-1	-0.848	-0.894	34.855	8.761	8.761	0.000	0.000	0.000	0.000
99	A	132	SER	0	0.022	0.008	37.017	0.086	0.086	0.000	0.000	0.000	0.000
100	A	133	ARG	1	0.972	0.974	35.847	-8.172	-8.172	0.000	0.000	0.000	0.000
101	A	134	VAL	0	0.042	0.027	31.029	0.221	0.221	0.000	0.000	0.000	0.000
102	A	135	GLU	-1	-0.785	-0.889	30.084	10.269	10.269	0.000	0.000	0.000	0.000
103	A	136	GLY	0	0.036	0.016	29.975	0.276	0.276	0.000	0.000	0.000	0.000
104	A	137	LYS	1	0.793	0.885	30.917	-8.690	-8.690	0.000	0.000	0.000	0.000
105	A	138	LEU	0	0.045	0.010	25.294	0.193	0.193	0.000	0.000	0.000	0.000
106	A	139	CYS	0	-0.041	-0.017	24.446	0.285	0.285	0.000	0.000	0.000	0.000
107	A	140	ASN	0	-0.026	-0.030	26.427	0.235	0.235	0.000	0.000	0.000	0.000
108	A	141	VAL	0	0.008	0.020	23.966	0.116	0.116	0.000	0.000	0.000	0.000
109	A	142	TYR	0	0.032	0.004	19.825	0.569	0.569	0.000	0.000	0.000	0.000
110	A	143	LYS	1	0.923	0.959	22.304	-10.038	-10.038	0.000	0.000	0.000	0.000
111	A	144	ALA	0	-0.079	-0.035	24.646	0.028	0.028	0.000	0.000	0.000	0.000
112	A	145	ILE	0	0.005	-0.009	18.740	0.111	0.111	0.000	0.000	0.000	0.000
113	A	146	ALA	0	0.031	0.007	19.257	0.548	0.548	0.000	0.000	0.000	0.000
114	A	147	LYS	1	0.905	0.955	20.129	-11.327	-11.327	0.000	0.000	0.000	0.000
115	A	148	CYS	0	-0.037	0.006	18.722	-0.473	-0.473	0.000	0.000	0.000	0.000
116	A	149	ASP	-1	-0.822	-0.903	18.486	16.005	16.005	0.000	0.000	0.000	0.000
117	A	150	GLY	0	-0.005	-0.002	14.663	0.391	0.391	0.000	0.000	0.000	0.000
118	A	151	LYS	1	0.848	0.921	5.044	-49.412	-49.368	-0.001	0.000	-0.042	0.000
119	A	152	ILE	0	-0.013	0.003	11.534	-0.633	-0.633	0.000	0.000	0.000	0.000
120	A	153	LEU	0	0.023	0.018	10.030	1.814	1.814	0.000	0.000	0.000	0.000
121	A	154	THR	0	-0.024	-0.035	12.683	-2.189	-2.189	0.000	0.000	0.000	0.000
122	A	155	PRO	0	0.012	0.038	15.327	0.630	0.630	0.000	0.000	0.000	0.000
123	A	156	LEU	0	0.051	0.026	17.860	-0.288	-0.288	0.000	0.000	0.000	0.000
124	A	157	ILE	0	0.010	0.005	20.199	-0.709	-0.709	0.000	0.000	0.000	0.000
125	A	158	SER	0	-0.016	-0.044	23.277	-0.140	-0.140	0.000	0.000	0.000	0.000
126	A	159	VAL	0	0.025	0.034	23.110	-0.570	-0.570	0.000	0.000	0.000	0.000
127	A	160	GLY	0	0.046	0.032	25.507	0.128	0.128	0.000	0.000	0.000	0.000
128	A	161	ILE	0	0.019	-0.009	26.846	-0.452	-0.452	0.000	0.000	0.000	0.000
129	A	162	PHE	0	-0.031	-0.021	28.724	-0.507	-0.507	0.000	0.000	0.000	0.000
130	A	163	LYS	1	0.931	0.959	29.921	-9.373	-9.373	0.000	0.000	0.000	0.000
131	A	164	VAL	0	0.000	0.019	28.517	-0.264	-0.264	0.000	0.000	0.000	0.000
132	A	165	LYS	1	0.958	0.977	28.067	-9.474	-9.474	0.000	0.000	0.000	0.000
133	A	166	LEU	0	0.050	0.024	20.949	-0.061	-0.061	0.000	0.000	0.000	0.000
134	A	167	GLU	-1	-0.822	-0.910	24.033	11.660	11.660	0.000	0.000	0.000	0.000
135	A	168	VAL	0	0.025	0.011	25.367	0.133	0.133	0.000	0.000	0.000	0.000
136	A	169	SER	0	-0.045	-0.036	23.400	0.223	0.223	0.000	0.000	0.000	0.000
137	A	170	LEU	0	0.029	0.018	18.804	0.296	0.296	0.000	0.000	0.000	0.000
138	A	171	GLN	0	0.003	0.008	21.823	0.121	0.121	0.000	0.000	0.000	0.000
139	A	173	LEU	0	-0.007	0.028	17.155	-0.081	-0.081	0.000	0.000	0.000	0.000
140	A	174	LEU	0	0.035	0.008	18.390	0.137	0.137	0.000	0.000	0.000	0.000
141	A	175	LYS	1	0.854	0.930	21.266	-10.619	-10.619	0.000	0.000	0.000	0.000
142	A	176	THR	0	-0.077	-0.055	23.107	-0.647	-0.647	0.000	0.000	0.000	0.000
143	A	177	VAL	0	-0.058	-0.034	17.309	-0.211	-0.211	0.000	0.000	0.000	0.000
144	A	178	THR	0	-0.024	-0.007	18.804	0.884	0.884	0.000	0.000	0.000	0.000
145	A	179	ASP	-1	-0.817	-0.895	18.839	16.612	16.612	0.000	0.000	0.000	0.000
146	A	180	ARG	1	0.739	0.857	14.021	-19.792	-19.792	0.000	0.000	0.000	0.000
147	A	181	ASP	-1	-0.857	-0.936	11.127	25.199	25.199	0.000	0.000	0.000	0.000
148	A	182	LEU	0	-0.022	-0.004	12.158	-0.800	-0.800	0.000	0.000	0.000	0.000
149	A	183	ASN	0	-0.004	0.007	7.685	3.709	3.709	0.000	0.000	0.000	0.000
150	A	184	VAL	0	0.010	-0.003	10.645	-1.853	-1.853	0.000	0.000	0.000	0.000
151	A	185	PHE	0	0.000	-0.007	12.384	1.023	1.023	0.000	0.000	0.000	0.000
152	A	186	VAL	0	-0.023	-0.013	14.058	-1.507	-1.507	0.000	0.000	0.000	0.000
153	A	187	TYR	0	-0.064	-0.044	15.259	0.933	0.933	0.000	0.000	0.000	0.000
154	A	188	THR	0	-0.016	-0.046	17.301	0.110	0.110	0.000	0.000	0.000	0.000
155	A	189	ASP	-1	-0.792	-0.902	18.029	15.940	15.940	0.000	0.000	0.000	0.000
156	A	190	GLN	0	-0.025	-0.009	19.297	-0.043	-0.043	0.000	0.000	0.000	0.000
157	A	191	GLU	-1	-0.830	-0.883	19.367	14.688	14.688	0.000	0.000	0.000	0.000
158	A	192	ARG	1	0.871	0.931	13.495	-19.284	-19.284	0.000	0.000	0.000	0.000
159	A	193	VAL	0	0.041	0.023	17.637	0.070	0.070	0.000	0.000	0.000	0.000
160	A	194	THR	0	-0.081	-0.046	20.229	-0.602	-0.602	0.000	0.000	0.000	0.000
161	A	195	ILE	0	-0.035	-0.017	16.521	-0.298	-0.298	0.000	0.000	0.000	0.000
162	A	196	GLU	-1	-0.829	-0.909	15.457	17.841	17.841	0.000	0.000	0.000	0.000
163	A	197	ASN	0	-0.024	-0.020	18.760	-0.131	-0.131	0.000	0.000	0.000	0.000
164	A	198	PHE	0	-0.039	-0.013	21.631	-0.419	-0.419	0.000	0.000	0.000	0.000
165	A	199	PHE	0	-0.024	-0.016	16.972	-0.214	-0.214	0.000	0.000	0.000	0.000
166	A	200	ASN	0	0.020	0.016	18.945	0.153	0.153	0.000	0.000	0.000	0.000
167	A	201	GLY	0	-0.073	-0.024	22.258	-0.970	-0.970	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:ASP)