FMO DATABASE

FMODB ID: ZVL2N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1687080.157624
FMO2-HF: Nuclear repulsion	1623090.090195
FMO2-HF: Total energy	-63990.067428
FMO2-MP2: Total energy	-64178.882425

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.
2.967	6.464	3.28	-2.326	-4.449	0

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 : -0.938 / q_NPA : -0.975

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	-0.008	-0.010	2.912	-8.837	-6.477	0.088	-1.004	-1.443	0.006
4	A	37	LEU	0	0.034	0.014	2.257	8.249	8.808	3.193	-1.252	-2.499	-0.006
5	A	38	PRO	0	-0.047	-0.020	4.596	-4.523	-4.377	-0.001	-0.010	-0.135	0.000
6	A	39	PHE	0	-0.031	-0.021	7.899	-1.170	-1.170	0.000	0.000	0.000	0.000
7	A	40	TYR	0	0.031	0.010	11.238	-1.771	-1.771	0.000	0.000	0.000	0.000
8	A	41	LYS	1	0.901	0.949	9.373	-26.068	-26.068	0.000	0.000	0.000	0.000
9	A	42	ALA	0	0.014	0.021	12.853	-1.226	-1.226	0.000	0.000	0.000	0.000
10	A	43	GLY	0	0.029	0.018	15.950	-0.204	-0.204	0.000	0.000	0.000	0.000
11	A	44	LYS	1	0.869	0.911	13.159	-17.082	-17.082	0.000	0.000	0.000	0.000
12	A	45	VAL	0	0.029	0.024	12.517	1.475	1.475	0.000	0.000	0.000	0.000
13	A	46	SER	0	-0.032	-0.011	8.294	-1.473	-1.473	0.000	0.000	0.000	0.000
14	A	47	PHE	0	0.014	0.005	10.622	-0.720	-0.720	0.000	0.000	0.000	0.000
15	A	48	TYR	0	0.048	0.015	5.094	2.433	2.433	0.000	0.000	0.000	0.000
16	A	49	GLN	0	-0.033	-0.053	10.376	-1.672	-1.672	0.000	0.000	0.000	0.000
17	A	50	GLY	0	-0.001	0.003	10.810	1.581	1.581	0.000	0.000	0.000	0.000
18	A	51	ASP	-1	-0.894	-0.934	12.356	17.148	17.148	0.000	0.000	0.000	0.000
19	A	52	LEU	0	-0.039	-0.038	12.902	1.397	1.397	0.000	0.000	0.000	0.000
20	A	53	ASP	-1	-0.865	-0.937	13.287	20.538	20.538	0.000	0.000	0.000	0.000
21	A	54	VAL	0	0.016	0.011	9.346	1.612	1.612	0.000	0.000	0.000	0.000
22	A	55	LEU	0	-0.010	-0.016	8.396	3.211	3.211	0.000	0.000	0.000	0.000
23	A	56	ILE	0	-0.048	-0.019	8.574	3.073	3.073	0.000	0.000	0.000	0.000
24	A	57	ASN	0	-0.045	-0.026	9.345	0.305	0.305	0.000	0.000	0.000	0.000
25	A	58	PHE	0	0.007	-0.002	5.308	-0.316	-0.316	0.000	0.000	0.000	0.000
26	A	59	LEU	0	-0.041	-0.005	4.058	7.445	7.840	0.001	-0.059	-0.338	0.000
27	A	60	GLU	-1	-0.948	-0.962	5.804	41.816	41.816	0.000	0.000	0.000	0.000
28	A	61	PRO	0	-0.083	-0.039	8.680	-0.962	-0.962	0.000	0.000	0.000	0.000
29	A	62	ASP	-1	-0.720	-0.841	10.866	22.599	22.599	0.000	0.000	0.000	0.000
30	A	63	VAL	0	-0.055	-0.038	14.085	-1.992	-1.992	0.000	0.000	0.000	0.000
31	A	64	LEU	0	0.016	0.012	14.228	1.119	1.119	0.000	0.000	0.000	0.000
32	A	65	VAL	0	-0.029	-0.021	16.200	-1.364	-1.364	0.000	0.000	0.000	0.000
33	A	66	ASN	0	-0.005	-0.019	18.605	0.473	0.473	0.000	0.000	0.000	0.000
34	A	67	ALA	0	-0.004	-0.002	21.316	-0.338	-0.338	0.000	0.000	0.000	0.000
35	A	68	ALA	0	-0.007	0.012	23.393	-0.362	-0.362	0.000	0.000	0.000	0.000
36	A	69	ASN	0	-0.042	-0.048	26.541	-0.399	-0.399	0.000	0.000	0.000	0.000
37	A	70	GLY	0	0.032	0.003	30.190	0.050	0.050	0.000	0.000	0.000	0.000
38	A	71	ASP	-1	-0.891	-0.950	32.737	9.096	9.096	0.000	0.000	0.000	0.000
39	A	72	LEU	0	-0.035	-0.020	28.435	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	73	ARG	1	0.892	0.964	30.655	-8.877	-8.877	0.000	0.000	0.000	0.000
41	A	74	HIS	0	0.026	-0.003	26.203	0.257	0.257	0.000	0.000	0.000	0.000
42	A	75	VAL	0	0.003	0.010	27.704	0.102	0.102	0.000	0.000	0.000	0.000
43	A	76	GLY	0	0.015	-0.013	26.479	0.113	0.113	0.000	0.000	0.000	0.000
44	A	77	GLY	0	-0.022	-0.027	22.830	0.180	0.180	0.000	0.000	0.000	0.000
45	A	78	VAL	0	0.059	0.061	19.325	0.441	0.441	0.000	0.000	0.000	0.000
46	A	79	ALA	0	0.054	0.033	21.153	0.286	0.286	0.000	0.000	0.000	0.000
47	A	80	ARG	1	0.981	0.988	23.623	-12.149	-12.149	0.000	0.000	0.000	0.000
48	A	81	ALA	0	-0.006	0.007	19.525	-0.101	-0.101	0.000	0.000	0.000	0.000
49	A	82	ILE	0	0.037	0.024	18.448	0.270	0.270	0.000	0.000	0.000	0.000
50	A	83	ASP	-1	-0.762	-0.859	20.422	11.760	11.760	0.000	0.000	0.000	0.000
51	A	84	VAL	0	-0.045	-0.014	22.530	-0.177	-0.177	0.000	0.000	0.000	0.000
52	A	85	PHE	0	0.068	0.052	14.863	-0.401	-0.401	0.000	0.000	0.000	0.000
53	A	86	THR	0	-0.041	-0.019	20.260	-0.105	-0.105	0.000	0.000	0.000	0.000
54	A	87	GLY	0	0.034	0.012	22.099	-0.555	-0.555	0.000	0.000	0.000	0.000
55	A	88	GLY	0	-0.034	-0.024	25.156	-0.657	-0.657	0.000	0.000	0.000	0.000
56	A	89	LYS	1	0.875	0.923	24.787	-13.115	-13.115	0.000	0.000	0.000	0.000
57	A	90	LEU	0	0.083	0.066	22.998	-0.336	-0.336	0.000	0.000	0.000	0.000
58	A	91	THR	0	-0.009	-0.057	25.810	-0.571	-0.571	0.000	0.000	0.000	0.000
59	A	92	LYS	1	0.826	0.917	28.603	-11.372	-11.372	0.000	0.000	0.000	0.000
60	A	93	ARG	1	0.903	0.936	26.773	-11.185	-11.185	0.000	0.000	0.000	0.000
61	A	94	SER	0	0.005	0.015	28.427	-0.156	-0.156	0.000	0.000	0.000	0.000
62	A	95	LYS	1	0.934	0.957	30.755	-9.655	-9.655	0.000	0.000	0.000	0.000
63	A	96	GLU	-1	-0.839	-0.895	32.530	9.592	9.592	0.000	0.000	0.000	0.000
64	A	97	TYR	0	0.025	0.007	31.356	-0.211	-0.211	0.000	0.000	0.000	0.000
65	A	98	LEU	0	-0.027	-0.024	33.502	-0.235	-0.235	0.000	0.000	0.000	0.000
66	A	99	LYS	1	0.893	0.957	36.166	-8.344	-8.344	0.000	0.000	0.000	0.000
67	A	100	SER	0	-0.016	0.003	37.096	-0.210	-0.210	0.000	0.000	0.000	0.000
68	A	101	SER	0	-0.028	-0.009	34.764	0.012	0.012	0.000	0.000	0.000	0.000
69	A	102	LYS	1	0.944	0.979	35.285	-8.971	-8.971	0.000	0.000	0.000	0.000
70	A	103	ALA	0	0.064	0.033	34.833	0.291	0.291	0.000	0.000	0.000	0.000
71	A	104	ILE	0	-0.009	0.003	29.142	-0.095	-0.095	0.000	0.000	0.000	0.000
72	A	105	ALA	0	0.015	0.006	32.881	-0.048	-0.048	0.000	0.000	0.000	0.000
73	A	106	PRO	0	0.026	-0.009	31.452	0.259	0.259	0.000	0.000	0.000	0.000
74	A	107	GLY	0	-0.079	-0.033	30.259	-0.305	-0.305	0.000	0.000	0.000	0.000
75	A	108	ASN	0	-0.101	-0.040	29.559	0.045	0.045	0.000	0.000	0.000	0.000
76	A	109	ALA	0	0.038	0.006	24.807	0.153	0.153	0.000	0.000	0.000	0.000
77	A	110	VAL	0	-0.040	-0.002	26.678	-0.192	-0.192	0.000	0.000	0.000	0.000
78	A	111	LEU	0	0.065	0.022	20.830	0.287	0.287	0.000	0.000	0.000	0.000
79	A	112	PHE	0	-0.101	-0.043	23.915	-0.634	-0.634	0.000	0.000	0.000	0.000
80	A	113	GLU	-1	-0.852	-0.953	22.603	13.276	13.276	0.000	0.000	0.000	0.000
81	A	114	ASN	0	-0.002	0.004	20.810	0.207	0.207	0.000	0.000	0.000	0.000
82	A	115	VAL	0	-0.064	-0.025	21.668	-0.680	-0.680	0.000	0.000	0.000	0.000
83	A	116	LEU	0	-0.089	-0.052	18.496	-0.740	-0.740	0.000	0.000	0.000	0.000
84	A	117	GLU	-1	-0.856	-0.923	19.615	14.972	14.972	0.000	0.000	0.000	0.000
85	A	118	HIS	0	-0.036	-0.031	15.918	1.048	1.048	0.000	0.000	0.000	0.000
86	A	119	LEU	0	0.025	0.029	14.547	1.156	1.156	0.000	0.000	0.000	0.000
87	A	120	SER	0	0.002	0.008	17.379	-1.605	-1.605	0.000	0.000	0.000	0.000
88	A	121	VAL	0	-0.031	-0.006	18.364	0.716	0.716	0.000	0.000	0.000	0.000
89	A	122	MET	0	-0.005	0.016	20.083	-1.000	-1.000	0.000	0.000	0.000	0.000
90	A	123	ASN	0	-0.005	-0.020	21.801	0.361	0.361	0.000	0.000	0.000	0.000
91	A	124	ALA	0	0.052	0.024	23.064	-0.540	-0.540	0.000	0.000	0.000	0.000
92	A	125	VAL	0	-0.013	0.013	24.995	0.005	0.005	0.000	0.000	0.000	0.000
93	A	126	GLY	0	0.042	0.009	27.655	-0.169	-0.169	0.000	0.000	0.000	0.000
94	A	127	PRO	0	-0.091	-0.034	28.456	-0.322	-0.322	0.000	0.000	0.000	0.000
95	A	128	ARG	1	0.959	0.983	30.624	-8.798	-8.798	0.000	0.000	0.000	0.000
96	A	129	ASN	0	-0.014	-0.018	33.109	-0.133	-0.133	0.000	0.000	0.000	0.000
97	A	130	GLY	0	-0.003	0.001	34.368	-0.177	-0.177	0.000	0.000	0.000	0.000
98	A	131	ASP	-1	-0.840	-0.893	35.261	8.653	8.653	0.000	0.000	0.000	0.000
99	A	132	SER	0	0.002	-0.007	37.479	0.060	0.060	0.000	0.000	0.000	0.000
100	A	133	ARG	1	0.973	0.959	36.051	-8.144	-8.144	0.000	0.000	0.000	0.000
101	A	134	VAL	0	0.044	0.034	31.217	0.217	0.217	0.000	0.000	0.000	0.000
102	A	135	GLU	-1	-0.837	-0.923	30.151	10.244	10.244	0.000	0.000	0.000	0.000
103	A	136	GLY	0	0.017	0.009	30.302	0.259	0.259	0.000	0.000	0.000	0.000
104	A	137	LYS	1	0.850	0.915	31.058	-8.646	-8.646	0.000	0.000	0.000	0.000
105	A	138	LEU	0	0.048	0.013	25.552	0.213	0.213	0.000	0.000	0.000	0.000
106	A	139	CYS	0	-0.040	-0.015	24.871	0.308	0.308	0.000	0.000	0.000	0.000
107	A	140	ASN	0	-0.021	-0.013	26.540	0.344	0.344	0.000	0.000	0.000	0.000
108	A	141	VAL	0	-0.017	0.004	23.804	0.161	0.161	0.000	0.000	0.000	0.000
109	A	142	TYR	0	0.049	0.012	20.091	0.556	0.556	0.000	0.000	0.000	0.000
110	A	143	LYS	1	0.979	0.995	22.334	-10.195	-10.195	0.000	0.000	0.000	0.000
111	A	144	ALA	0	-0.090	-0.045	24.168	0.144	0.144	0.000	0.000	0.000	0.000
112	A	145	ILE	0	0.013	-0.005	18.648	0.149	0.149	0.000	0.000	0.000	0.000
113	A	146	ALA	0	0.022	0.009	19.254	0.594	0.594	0.000	0.000	0.000	0.000
114	A	147	LYS	1	0.877	0.936	20.231	-11.436	-11.436	0.000	0.000	0.000	0.000
115	A	148	CYS	0	-0.028	0.017	18.823	-0.392	-0.392	0.000	0.000	0.000	0.000
116	A	149	ASP	-1	-0.839	-0.902	18.601	15.429	15.429	0.000	0.000	0.000	0.000
117	A	150	GLY	0	0.011	0.007	14.769	0.321	0.321	0.000	0.000	0.000	0.000
118	A	151	LYS	1	0.884	0.925	4.740	-51.980	-51.943	-0.001	-0.001	-0.034	0.000
119	A	152	ILE	0	-0.011	0.003	11.862	-0.788	-0.788	0.000	0.000	0.000	0.000
120	A	153	LEU	0	0.011	0.011	9.975	1.348	1.348	0.000	0.000	0.000	0.000
121	A	154	THR	0	-0.028	-0.043	12.574	-2.099	-2.099	0.000	0.000	0.000	0.000
122	A	155	PRO	0	0.017	0.042	15.315	0.622	0.622	0.000	0.000	0.000	0.000
123	A	156	LEU	0	0.045	0.011	17.695	-0.315	-0.315	0.000	0.000	0.000	0.000
124	A	157	ILE	0	0.021	0.016	20.320	-0.650	-0.650	0.000	0.000	0.000	0.000
125	A	158	SER	0	0.008	-0.033	23.312	-0.159	-0.159	0.000	0.000	0.000	0.000
126	A	159	VAL	0	0.016	0.039	23.374	-0.607	-0.607	0.000	0.000	0.000	0.000
127	A	160	GLY	0	0.063	0.036	24.975	0.286	0.286	0.000	0.000	0.000	0.000
128	A	161	ILE	0	0.012	-0.015	26.915	-0.458	-0.458	0.000	0.000	0.000	0.000
129	A	162	PHE	0	-0.059	-0.019	28.818	-0.470	-0.470	0.000	0.000	0.000	0.000
130	A	163	LYS	1	0.915	0.951	29.825	-9.320	-9.320	0.000	0.000	0.000	0.000
131	A	164	VAL	0	0.030	0.032	28.219	-0.312	-0.312	0.000	0.000	0.000	0.000
132	A	165	LYS	1	0.952	0.969	28.112	-9.742	-9.742	0.000	0.000	0.000	0.000
133	A	166	LEU	0	0.074	0.027	20.967	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	167	GLU	-1	-0.888	-0.942	24.207	11.600	11.600	0.000	0.000	0.000	0.000
135	A	168	VAL	0	0.026	0.021	25.781	0.060	0.060	0.000	0.000	0.000	0.000
136	A	169	SER	0	-0.034	-0.041	23.641	0.230	0.230	0.000	0.000	0.000	0.000
137	A	170	LEU	0	0.009	0.014	19.237	0.295	0.295	0.000	0.000	0.000	0.000
138	A	171	GLN	0	0.055	0.023	22.246	0.203	0.203	0.000	0.000	0.000	0.000
139	A	173	LEU	0	0.006	0.022	17.469	0.007	0.007	0.000	0.000	0.000	0.000
140	A	174	LEU	0	-0.005	-0.008	18.667	0.212	0.212	0.000	0.000	0.000	0.000
141	A	175	LYS	1	0.948	0.983	21.477	-10.865	-10.865	0.000	0.000	0.000	0.000
142	A	176	THR	0	-0.110	-0.057	23.593	-0.543	-0.543	0.000	0.000	0.000	0.000
143	A	177	VAL	0	-0.043	-0.032	17.795	-0.199	-0.199	0.000	0.000	0.000	0.000
144	A	178	THR	0	-0.019	-0.004	19.394	0.754	0.754	0.000	0.000	0.000	0.000
145	A	179	ASP	-1	-0.865	-0.923	19.150	16.110	16.110	0.000	0.000	0.000	0.000
146	A	180	ARG	1	0.759	0.877	14.330	-19.549	-19.549	0.000	0.000	0.000	0.000
147	A	181	ASP	-1	-0.892	-0.935	11.274	25.453	25.453	0.000	0.000	0.000	0.000
148	A	182	LEU	0	-0.038	-0.023	12.338	-1.008	-1.008	0.000	0.000	0.000	0.000
149	A	183	ASN	0	-0.013	-0.003	7.963	4.193	4.193	0.000	0.000	0.000	0.000
150	A	184	VAL	0	0.023	0.020	10.876	-1.563	-1.563	0.000	0.000	0.000	0.000
151	A	185	PHE	0	0.004	-0.001	12.162	1.264	1.264	0.000	0.000	0.000	0.000
152	A	186	VAL	0	-0.020	-0.012	13.705	-1.560	-1.560	0.000	0.000	0.000	0.000
153	A	187	TYR	0	-0.018	-0.034	14.960	0.855	0.855	0.000	0.000	0.000	0.000
154	A	188	THR	0	-0.024	-0.017	17.236	-0.053	-0.053	0.000	0.000	0.000	0.000
155	A	189	ASP	-1	-0.790	-0.893	18.350	15.669	15.669	0.000	0.000	0.000	0.000
156	A	190	GLN	0	-0.020	-0.019	19.414	0.284	0.284	0.000	0.000	0.000	0.000
157	A	191	GLU	-1	-0.880	-0.923	19.295	14.723	14.723	0.000	0.000	0.000	0.000
158	A	192	ARG	1	0.934	0.962	13.624	-18.971	-18.971	0.000	0.000	0.000	0.000
159	A	193	VAL	0	0.024	0.027	17.736	0.017	0.017	0.000	0.000	0.000	0.000
160	A	194	THR	0	-0.064	-0.031	20.528	-0.470	-0.470	0.000	0.000	0.000	0.000
161	A	195	ILE	0	-0.052	-0.026	16.920	-0.290	-0.290	0.000	0.000	0.000	0.000
162	A	196	GLU	-1	-0.833	-0.922	16.182	17.025	17.025	0.000	0.000	0.000	0.000
163	A	197	ASN	0	-0.030	-0.021	19.300	-0.102	-0.102	0.000	0.000	0.000	0.000
164	A	198	PHE	0	-0.038	-0.013	21.808	-0.420	-0.420	0.000	0.000	0.000	0.000
165	A	199	PHE	0	-0.036	-0.028	17.887	-0.180	-0.180	0.000	0.000	0.000	0.000
166	A	200	ASN	0	-0.027	-0.012	20.254	0.142	0.142	0.000	0.000	0.000	0.000
167	A	201	GLY	0	-0.041	-0.006	22.848	-0.602	-0.602	0.000	0.000	0.000	0.000

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