FMO DATABASE

FMODB ID: R8M18

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1687708.355606
FMO2-HF: Nuclear repulsion	1623717.582999
FMO2-HF: Total energy	-63990.772607
FMO2-MP2: Total energy	-64179.496561

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.
-3.157	1.19	2.219	-2.226	-4.339	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 : -0.943 / q_NPA : -0.976

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	-0.012	-0.011	2.969	-8.580	-6.207	0.075	-1.018	-1.430	0.006
4	A	37	LEU	0	0.038	0.015	2.343	8.188	9.523	2.147	-1.120	-2.362	-0.006
5	A	38	PRO	0	-0.049	-0.022	4.571	-4.596	-4.446	-0.001	-0.010	-0.139	0.000
6	A	39	PHE	0	-0.029	-0.016	7.877	-1.116	-1.116	0.000	0.000	0.000	0.000
7	A	40	TYR	0	0.026	0.005	11.213	-1.651	-1.651	0.000	0.000	0.000	0.000
8	A	41	LYS	1	0.895	0.951	9.449	-26.687	-26.687	0.000	0.000	0.000	0.000
9	A	42	ALA	0	0.007	0.021	12.773	-1.210	-1.210	0.000	0.000	0.000	0.000
10	A	43	GLY	0	0.033	0.019	15.913	-0.232	-0.232	0.000	0.000	0.000	0.000
11	A	44	LYS	1	0.858	0.897	13.141	-16.933	-16.933	0.000	0.000	0.000	0.000
12	A	45	VAL	0	0.010	0.012	12.526	1.461	1.461	0.000	0.000	0.000	0.000
13	A	46	SER	0	-0.016	0.001	8.025	-1.456	-1.456	0.000	0.000	0.000	0.000
14	A	47	PHE	0	0.013	0.000	10.616	-0.830	-0.830	0.000	0.000	0.000	0.000
15	A	48	TYR	0	0.049	0.014	4.203	-3.068	-2.947	-0.001	-0.034	-0.086	0.000
16	A	49	GLN	0	-0.023	-0.041	10.382	-1.610	-1.610	0.000	0.000	0.000	0.000
17	A	50	GLY	0	0.015	0.011	10.830	1.581	1.581	0.000	0.000	0.000	0.000
18	A	51	ASP	-1	-0.914	-0.945	12.388	17.112	17.112	0.000	0.000	0.000	0.000
19	A	52	LEU	0	-0.017	-0.033	12.949	1.359	1.359	0.000	0.000	0.000	0.000
20	A	53	ASP	-1	-0.880	-0.945	13.471	20.395	20.395	0.000	0.000	0.000	0.000
21	A	54	VAL	0	0.027	0.017	9.480	1.503	1.503	0.000	0.000	0.000	0.000
22	A	55	LEU	0	-0.012	-0.014	8.543	3.143	3.143	0.000	0.000	0.000	0.000
23	A	56	ILE	0	-0.044	-0.015	8.775	2.896	2.896	0.000	0.000	0.000	0.000
24	A	57	ASN	0	-0.057	-0.029	9.159	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	58	PHE	0	0.009	-0.004	5.347	0.002	0.002	0.000	0.000	0.000	0.000
26	A	59	LEU	0	-0.032	-0.001	4.133	6.964	7.304	0.000	-0.044	-0.296	0.000
27	A	60	GLU	-1	-0.962	-0.963	6.025	40.898	40.898	0.000	0.000	0.000	0.000
28	A	61	PRO	0	-0.077	-0.036	8.908	-0.832	-0.832	0.000	0.000	0.000	0.000
29	A	62	ASP	-1	-0.732	-0.844	11.079	22.025	22.025	0.000	0.000	0.000	0.000
30	A	63	VAL	0	-0.052	-0.038	14.279	-1.947	-1.947	0.000	0.000	0.000	0.000
31	A	64	LEU	0	0.019	0.011	14.595	1.074	1.074	0.000	0.000	0.000	0.000
32	A	65	VAL	0	-0.034	-0.022	16.399	-1.362	-1.362	0.000	0.000	0.000	0.000
33	A	66	ASN	0	-0.020	-0.032	18.781	0.450	0.450	0.000	0.000	0.000	0.000
34	A	67	ALA	0	0.000	-0.002	21.497	-0.342	-0.342	0.000	0.000	0.000	0.000
35	A	68	ALA	0	-0.004	0.012	23.553	-0.358	-0.358	0.000	0.000	0.000	0.000
36	A	69	ASN	0	-0.037	-0.041	26.714	-0.295	-0.295	0.000	0.000	0.000	0.000
37	A	70	GLY	0	0.042	0.012	30.359	0.045	0.045	0.000	0.000	0.000	0.000
38	A	71	ASP	-1	-0.882	-0.929	32.910	8.916	8.916	0.000	0.000	0.000	0.000
39	A	72	LEU	0	-0.029	-0.014	28.567	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	73	ARG	1	0.863	0.928	30.855	-8.850	-8.850	0.000	0.000	0.000	0.000
41	A	74	HIS	0	0.035	0.012	26.388	0.298	0.298	0.000	0.000	0.000	0.000
42	A	75	VAL	0	-0.008	0.000	27.892	0.091	0.091	0.000	0.000	0.000	0.000
43	A	76	GLY	0	0.017	-0.008	26.636	0.111	0.111	0.000	0.000	0.000	0.000
44	A	77	GLY	0	-0.015	-0.022	22.868	0.171	0.171	0.000	0.000	0.000	0.000
45	A	78	VAL	0	0.056	0.060	19.324	0.433	0.433	0.000	0.000	0.000	0.000
46	A	79	ALA	0	0.056	0.032	21.333	0.270	0.270	0.000	0.000	0.000	0.000
47	A	80	ARG	1	0.968	0.981	23.806	-11.949	-11.949	0.000	0.000	0.000	0.000
48	A	81	ALA	0	-0.002	0.010	19.666	-0.091	-0.091	0.000	0.000	0.000	0.000
49	A	82	ILE	0	0.042	0.025	18.541	0.252	0.252	0.000	0.000	0.000	0.000
50	A	83	ASP	-1	-0.779	-0.873	20.624	11.669	11.669	0.000	0.000	0.000	0.000
51	A	84	VAL	0	-0.037	-0.017	22.755	-0.177	-0.177	0.000	0.000	0.000	0.000
52	A	85	PHE	0	0.063	0.050	15.022	-0.414	-0.414	0.000	0.000	0.000	0.000
53	A	86	THR	0	-0.025	-0.008	20.471	-0.081	-0.081	0.000	0.000	0.000	0.000
54	A	87	GLY	0	0.030	0.010	22.322	-0.554	-0.554	0.000	0.000	0.000	0.000
55	A	88	GLY	0	-0.029	-0.026	25.375	-0.649	-0.649	0.000	0.000	0.000	0.000
56	A	89	LYS	1	0.871	0.921	24.097	-13.427	-13.427	0.000	0.000	0.000	0.000
57	A	90	LEU	0	0.084	0.060	23.164	-0.317	-0.317	0.000	0.000	0.000	0.000
58	A	91	THR	0	-0.012	-0.041	26.030	-0.553	-0.553	0.000	0.000	0.000	0.000
59	A	92	LYS	1	0.820	0.917	29.012	-11.185	-11.185	0.000	0.000	0.000	0.000
60	A	93	ARG	1	0.918	0.925	27.009	-11.086	-11.086	0.000	0.000	0.000	0.000
61	A	94	SER	0	-0.002	-0.004	28.714	-0.153	-0.153	0.000	0.000	0.000	0.000
62	A	95	LYS	1	0.927	0.956	30.969	-9.540	-9.540	0.000	0.000	0.000	0.000
63	A	96	GLU	-1	-0.847	-0.882	32.562	9.581	9.581	0.000	0.000	0.000	0.000
64	A	97	TYR	0	0.033	0.004	31.579	-0.191	-0.191	0.000	0.000	0.000	0.000
65	A	98	LEU	0	-0.027	-0.018	33.714	-0.227	-0.227	0.000	0.000	0.000	0.000
66	A	99	LYS	1	0.896	0.957	36.373	-8.377	-8.377	0.000	0.000	0.000	0.000
67	A	100	SER	0	-0.019	0.001	37.189	-0.215	-0.215	0.000	0.000	0.000	0.000
68	A	101	SER	0	-0.027	-0.011	35.049	0.018	0.018	0.000	0.000	0.000	0.000
69	A	102	LYS	1	0.946	0.982	34.790	-9.056	-9.056	0.000	0.000	0.000	0.000
70	A	103	ALA	0	0.061	0.037	35.022	0.293	0.293	0.000	0.000	0.000	0.000
71	A	104	ILE	0	-0.009	0.002	29.196	-0.097	-0.097	0.000	0.000	0.000	0.000
72	A	105	ALA	0	0.014	0.005	33.056	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	106	PRO	0	0.032	-0.006	31.600	0.266	0.266	0.000	0.000	0.000	0.000
74	A	107	GLY	0	-0.077	-0.032	30.389	-0.298	-0.298	0.000	0.000	0.000	0.000
75	A	108	ASN	0	-0.107	-0.045	29.723	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	109	ALA	0	0.031	0.004	24.971	0.143	0.143	0.000	0.000	0.000	0.000
77	A	110	VAL	0	-0.032	-0.003	26.865	-0.189	-0.189	0.000	0.000	0.000	0.000
78	A	111	LEU	0	0.062	0.026	20.981	0.277	0.277	0.000	0.000	0.000	0.000
79	A	112	PHE	0	-0.101	-0.045	24.133	-0.607	-0.607	0.000	0.000	0.000	0.000
80	A	113	GLU	-1	-0.854	-0.950	22.802	13.145	13.145	0.000	0.000	0.000	0.000
81	A	114	ASN	0	-0.006	0.000	20.762	0.201	0.201	0.000	0.000	0.000	0.000
82	A	115	VAL	0	-0.061	-0.022	21.914	-0.647	-0.647	0.000	0.000	0.000	0.000
83	A	116	LEU	0	-0.085	-0.046	18.788	-0.750	-0.750	0.000	0.000	0.000	0.000
84	A	117	GLU	-1	-0.858	-0.925	20.071	14.767	14.767	0.000	0.000	0.000	0.000
85	A	118	HIS	0	-0.030	-0.028	16.273	0.976	0.976	0.000	0.000	0.000	0.000
86	A	119	LEU	0	0.022	0.029	14.644	1.111	1.111	0.000	0.000	0.000	0.000
87	A	120	SER	0	0.002	0.008	17.603	-1.535	-1.535	0.000	0.000	0.000	0.000
88	A	121	VAL	0	-0.034	-0.009	18.576	0.676	0.676	0.000	0.000	0.000	0.000
89	A	122	MET	0	-0.001	0.018	20.277	-1.007	-1.007	0.000	0.000	0.000	0.000
90	A	123	ASN	0	0.004	-0.010	21.990	0.258	0.258	0.000	0.000	0.000	0.000
91	A	124	ALA	0	0.048	0.026	23.274	-0.543	-0.543	0.000	0.000	0.000	0.000
92	A	125	VAL	0	-0.001	0.014	25.158	0.000	0.000	0.000	0.000	0.000	0.000
93	A	126	GLY	0	0.052	0.016	27.782	-0.168	-0.168	0.000	0.000	0.000	0.000
94	A	127	PRO	0	-0.079	-0.031	28.589	-0.334	-0.334	0.000	0.000	0.000	0.000
95	A	128	ARG	1	0.941	0.988	30.740	-8.805	-8.805	0.000	0.000	0.000	0.000
96	A	129	ASN	0	0.018	-0.006	33.223	-0.088	-0.088	0.000	0.000	0.000	0.000
97	A	130	GLY	0	-0.008	-0.001	34.462	-0.181	-0.181	0.000	0.000	0.000	0.000
98	A	131	ASP	-1	-0.832	-0.891	35.411	8.617	8.617	0.000	0.000	0.000	0.000
99	A	132	SER	0	0.014	0.003	37.585	0.058	0.058	0.000	0.000	0.000	0.000
100	A	133	ARG	1	0.985	0.967	36.107	-8.098	-8.098	0.000	0.000	0.000	0.000
101	A	134	VAL	0	0.044	0.033	31.282	0.224	0.224	0.000	0.000	0.000	0.000
102	A	135	GLU	-1	-0.785	-0.896	30.383	10.231	10.231	0.000	0.000	0.000	0.000
103	A	136	GLY	0	0.032	0.015	30.380	0.258	0.258	0.000	0.000	0.000	0.000
104	A	137	LYS	1	0.796	0.888	31.154	-8.620	-8.620	0.000	0.000	0.000	0.000
105	A	138	LEU	0	0.047	0.007	25.616	0.198	0.198	0.000	0.000	0.000	0.000
106	A	139	CYS	0	-0.046	-0.021	24.900	0.258	0.258	0.000	0.000	0.000	0.000
107	A	140	ASN	0	-0.032	-0.026	26.634	0.288	0.288	0.000	0.000	0.000	0.000
108	A	141	VAL	0	0.005	0.021	23.981	0.138	0.138	0.000	0.000	0.000	0.000
109	A	142	TYR	0	0.040	0.008	20.139	0.532	0.532	0.000	0.000	0.000	0.000
110	A	143	LYS	1	0.936	0.972	22.442	-10.050	-10.050	0.000	0.000	0.000	0.000
111	A	144	ALA	0	-0.078	-0.039	24.284	0.150	0.150	0.000	0.000	0.000	0.000
112	A	145	ILE	0	0.011	-0.008	18.797	0.146	0.146	0.000	0.000	0.000	0.000
113	A	146	ALA	0	0.029	0.013	19.368	0.593	0.593	0.000	0.000	0.000	0.000
114	A	147	LYS	1	0.883	0.942	20.346	-11.269	-11.269	0.000	0.000	0.000	0.000
115	A	148	CYS	0	-0.038	0.011	18.925	-0.413	-0.413	0.000	0.000	0.000	0.000
116	A	149	ASP	-1	-0.843	-0.908	18.755	15.540	15.540	0.000	0.000	0.000	0.000
117	A	150	GLY	0	0.011	0.010	14.918	0.320	0.320	0.000	0.000	0.000	0.000
118	A	151	LYS	1	0.880	0.920	4.907	-50.019	-49.991	-0.001	0.000	-0.026	0.000
119	A	152	ILE	0	-0.004	0.004	12.025	-0.811	-0.811	0.000	0.000	0.000	0.000
120	A	153	LEU	0	0.024	0.019	9.953	1.355	1.355	0.000	0.000	0.000	0.000
121	A	154	THR	0	-0.019	-0.039	12.739	-2.088	-2.088	0.000	0.000	0.000	0.000
122	A	155	PRO	0	0.012	0.042	15.436	0.591	0.591	0.000	0.000	0.000	0.000
123	A	156	LEU	0	0.044	0.009	17.819	-0.328	-0.328	0.000	0.000	0.000	0.000
124	A	157	ILE	0	0.021	0.013	20.417	-0.663	-0.663	0.000	0.000	0.000	0.000
125	A	158	SER	0	0.003	-0.033	23.428	-0.167	-0.167	0.000	0.000	0.000	0.000
126	A	159	VAL	0	0.001	0.030	23.457	-0.598	-0.598	0.000	0.000	0.000	0.000
127	A	160	GLY	0	0.066	0.038	25.080	0.277	0.277	0.000	0.000	0.000	0.000
128	A	161	ILE	0	0.012	-0.015	26.935	-0.465	-0.465	0.000	0.000	0.000	0.000
129	A	162	PHE	0	-0.046	-0.022	28.934	-0.470	-0.470	0.000	0.000	0.000	0.000
130	A	163	LYS	1	0.917	0.955	29.905	-9.357	-9.357	0.000	0.000	0.000	0.000
131	A	164	VAL	0	0.031	0.032	28.423	-0.311	-0.311	0.000	0.000	0.000	0.000
132	A	165	LYS	1	0.947	0.966	28.184	-9.573	-9.573	0.000	0.000	0.000	0.000
133	A	166	LEU	0	0.081	0.034	21.124	-0.041	-0.041	0.000	0.000	0.000	0.000
134	A	167	GLU	-1	-0.846	-0.923	24.249	11.599	11.599	0.000	0.000	0.000	0.000
135	A	168	VAL	0	0.012	0.011	25.803	0.055	0.055	0.000	0.000	0.000	0.000
136	A	169	SER	0	-0.037	-0.035	23.800	0.215	0.215	0.000	0.000	0.000	0.000
137	A	170	LEU	0	0.019	0.016	19.171	0.272	0.272	0.000	0.000	0.000	0.000
138	A	171	GLN	0	0.037	0.016	22.277	0.138	0.138	0.000	0.000	0.000	0.000
139	A	173	LEU	0	-0.004	0.025	17.467	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	174	LEU	0	0.005	-0.004	18.613	0.198	0.198	0.000	0.000	0.000	0.000
141	A	175	LYS	1	0.891	0.957	21.496	-10.601	-10.601	0.000	0.000	0.000	0.000
142	A	176	THR	0	-0.105	-0.065	23.635	-0.530	-0.530	0.000	0.000	0.000	0.000
143	A	177	VAL	0	-0.045	-0.037	18.021	-0.187	-0.187	0.000	0.000	0.000	0.000
144	A	178	THR	0	-0.022	-0.002	19.426	0.784	0.784	0.000	0.000	0.000	0.000
145	A	179	ASP	-1	-0.834	-0.903	19.096	16.469	16.469	0.000	0.000	0.000	0.000
146	A	180	ARG	1	0.756	0.870	14.415	-19.517	-19.517	0.000	0.000	0.000	0.000
147	A	181	ASP	-1	-0.909	-0.944	11.254	24.886	24.886	0.000	0.000	0.000	0.000
148	A	182	LEU	0	-0.019	-0.011	12.369	-1.078	-1.078	0.000	0.000	0.000	0.000
149	A	183	ASN	0	-0.013	0.000	7.984	4.077	4.077	0.000	0.000	0.000	0.000
150	A	184	VAL	0	0.013	0.010	10.971	-1.639	-1.639	0.000	0.000	0.000	0.000
151	A	185	PHE	0	0.007	0.002	12.274	1.223	1.223	0.000	0.000	0.000	0.000
152	A	186	VAL	0	-0.024	-0.017	13.799	-1.544	-1.544	0.000	0.000	0.000	0.000
153	A	187	TYR	0	-0.029	-0.038	14.980	0.818	0.818	0.000	0.000	0.000	0.000
154	A	188	THR	0	-0.026	-0.047	17.259	-0.040	-0.040	0.000	0.000	0.000	0.000
155	A	189	ASP	-1	-0.795	-0.894	18.126	15.806	15.806	0.000	0.000	0.000	0.000
156	A	190	GLN	0	-0.022	-0.019	19.417	0.159	0.159	0.000	0.000	0.000	0.000
157	A	191	GLU	-1	-0.859	-0.892	19.329	14.701	14.701	0.000	0.000	0.000	0.000
158	A	192	ARG	1	0.895	0.942	14.275	-18.848	-18.848	0.000	0.000	0.000	0.000
159	A	193	VAL	0	0.026	0.024	17.730	0.018	0.018	0.000	0.000	0.000	0.000
160	A	194	THR	0	-0.071	-0.039	20.515	-0.469	-0.469	0.000	0.000	0.000	0.000
161	A	195	ILE	0	-0.041	-0.021	16.874	-0.300	-0.300	0.000	0.000	0.000	0.000
162	A	196	GLU	-1	-0.807	-0.902	15.864	17.547	17.547	0.000	0.000	0.000	0.000
163	A	197	ASN	0	-0.040	-0.027	19.275	-0.178	-0.178	0.000	0.000	0.000	0.000
164	A	198	PHE	0	-0.047	-0.015	21.813	-0.429	-0.429	0.000	0.000	0.000	0.000
165	A	199	PHE	0	-0.026	-0.022	17.509	-0.196	-0.196	0.000	0.000	0.000	0.000
166	A	200	ASN	0	-0.043	-0.019	19.853	0.129	0.129	0.000	0.000	0.000	0.000
167	A	201	GLY	0	-0.024	0.005	22.787	-0.592	-0.592	0.000	0.000	0.000	0.000

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