FMO DATABASE

FMODB ID: N3Y7Q

Calculation Name: 7ACT-AB-SolNMR195-

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7ACT

Chain ID: AB

ChEMBL ID:

UniProt ID:

Base Structure: SolutionNMR

Registration Date: 2021-02-02

Reference: K. Fukuzawa, K. Kato, C. Watanabe et. Al., Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins. J. Chem. Inf. Model. 2021, 61, 9, 4594-4612.

DOI: 10.1021/acs.jcim.1c00694

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	157
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1550722.74166
FMO2-HF: Nuclear repulsion	1485734.562025
FMO2-HF: Total energy	-64988.179635
FMO2-MP2: Total energy	-65171.90656

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:44:GLY )

Summations of interaction energy for fragment #1(A:44:GLY )

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.
-61.697	-60.605	0.005	-0.41	-0.686	-0.001

Interaction energy analysis for fragmet #1(A:44:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.848 / q_NPA : 0.919

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	46	PRO	0	0.031	0.025	3.780	-3.683	-2.667	0.006	-0.401	-0.621	-0.001
4	A	47	ASN	0	0.033	0.013	6.386	0.657	0.657	0.000	0.000	0.000	0.000
5	A	48	ASN	0	-0.050	-0.035	8.510	3.584	3.584	0.000	0.000	0.000	0.000
6	A	49	THR	0	-0.043	0.003	10.988	2.073	2.073	0.000	0.000	0.000	0.000
7	A	50	ALA	0	0.017	-0.012	13.786	1.266	1.266	0.000	0.000	0.000	0.000
8	A	51	SER	0	-0.047	-0.038	15.808	-0.647	-0.647	0.000	0.000	0.000	0.000
9	A	52	TRP	0	-0.039	-0.037	12.241	0.345	0.345	0.000	0.000	0.000	0.000
10	A	53	PHE	0	-0.014	-0.004	18.466	0.276	0.276	0.000	0.000	0.000	0.000
11	A	54	THR	0	-0.009	0.002	22.171	-0.105	-0.105	0.000	0.000	0.000	0.000
12	A	55	ALA	0	0.001	0.011	24.918	-0.076	-0.076	0.000	0.000	0.000	0.000
13	A	56	LEU	0	-0.008	0.003	26.505	0.350	0.350	0.000	0.000	0.000	0.000
14	A	57	THR	0	-0.014	-0.019	29.934	-0.262	-0.262	0.000	0.000	0.000	0.000
15	A	58	GLN	0	-0.015	-0.017	32.590	0.293	0.293	0.000	0.000	0.000	0.000
16	A	59	HIS	0	-0.013	0.014	35.085	0.047	0.047	0.000	0.000	0.000	0.000
17	A	60	GLY	0	-0.007	0.008	38.816	0.197	0.197	0.000	0.000	0.000	0.000
18	A	61	LYS	1	0.849	0.897	36.664	8.403	8.403	0.000	0.000	0.000	0.000
19	A	62	GLU	-1	-0.839	-0.908	36.840	-8.676	-8.676	0.000	0.000	0.000	0.000
20	A	63	ASP	-1	-0.829	-0.914	32.053	-9.832	-9.832	0.000	0.000	0.000	0.000
21	A	64	LEU	0	-0.042	-0.004	28.640	0.214	0.214	0.000	0.000	0.000	0.000
22	A	65	LYS	1	0.823	0.885	30.813	8.540	8.540	0.000	0.000	0.000	0.000
23	A	66	PHE	0	0.013	0.009	29.078	0.302	0.302	0.000	0.000	0.000	0.000
24	A	67	PRO	0	0.000	-0.006	32.870	0.111	0.111	0.000	0.000	0.000	0.000
25	A	68	ARG	1	0.879	0.907	33.037	8.249	8.249	0.000	0.000	0.000	0.000
26	A	69	GLY	0	0.078	0.055	29.466	-0.074	-0.074	0.000	0.000	0.000	0.000
27	A	70	GLN	0	0.010	0.022	28.549	-0.131	-0.131	0.000	0.000	0.000	0.000
28	A	71	GLY	0	0.069	0.013	28.462	0.269	0.269	0.000	0.000	0.000	0.000
29	A	72	VAL	0	-0.038	0.008	22.985	-0.229	-0.229	0.000	0.000	0.000	0.000
30	A	73	PRO	0	-0.017	0.010	22.923	0.389	0.389	0.000	0.000	0.000	0.000
31	A	74	ILE	0	0.032	0.018	24.708	-0.158	-0.158	0.000	0.000	0.000	0.000
32	A	75	ASN	0	0.012	-0.026	18.587	0.292	0.292	0.000	0.000	0.000	0.000
33	A	76	THR	0	0.003	0.020	22.268	-0.142	-0.142	0.000	0.000	0.000	0.000
34	A	77	ASN	0	-0.063	-0.021	17.934	0.121	0.121	0.000	0.000	0.000	0.000
35	A	78	SER	0	-0.041	-0.025	17.409	-1.055	-1.055	0.000	0.000	0.000	0.000
36	A	79	SER	0	0.014	0.000	17.614	0.929	0.929	0.000	0.000	0.000	0.000
37	A	80	PRO	0	0.028	-0.008	19.802	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	81	ASP	-1	-0.824	-0.901	18.363	-14.703	-14.703	0.000	0.000	0.000	0.000
39	A	82	ASP	-1	-0.888	-0.961	15.626	-18.943	-18.943	0.000	0.000	0.000	0.000
40	A	83	GLN	0	-0.072	-0.034	18.166	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	84	ILE	0	0.027	-0.006	18.633	0.731	0.731	0.000	0.000	0.000	0.000
42	A	85	GLY	0	-0.028	-0.011	19.161	-0.961	-0.961	0.000	0.000	0.000	0.000
43	A	86	TYR	0	-0.051	-0.051	16.766	0.917	0.917	0.000	0.000	0.000	0.000
44	A	87	TYR	0	0.013	0.006	21.830	-0.433	-0.433	0.000	0.000	0.000	0.000
45	A	88	ARG	1	0.860	0.907	21.266	14.147	14.147	0.000	0.000	0.000	0.000
46	A	89	ARG	1	0.790	0.860	24.951	10.901	10.901	0.000	0.000	0.000	0.000
47	A	90	ALA	0	-0.008	-0.013	25.208	-0.475	-0.475	0.000	0.000	0.000	0.000
48	A	91	THR	0	-0.036	-0.035	27.130	0.219	0.219	0.000	0.000	0.000	0.000
49	A	92	ARG	1	0.843	0.928	28.580	11.018	11.018	0.000	0.000	0.000	0.000
50	A	93	ARG	1	0.924	0.951	29.671	9.600	9.600	0.000	0.000	0.000	0.000
51	A	94	ILE	0	0.045	0.026	29.303	0.281	0.281	0.000	0.000	0.000	0.000
52	A	95	ARG	1	0.851	0.934	28.447	10.583	10.583	0.000	0.000	0.000	0.000
53	A	96	GLY	0	0.013	0.001	30.001	0.296	0.296	0.000	0.000	0.000	0.000
54	A	97	GLY	0	-0.058	-0.025	28.943	-0.291	-0.291	0.000	0.000	0.000	0.000
55	A	98	ASP	-1	-0.892	-0.939	25.002	-12.742	-12.742	0.000	0.000	0.000	0.000
56	A	99	GLY	0	0.070	0.040	26.177	-0.369	-0.369	0.000	0.000	0.000	0.000
57	A	100	LYS	1	0.844	0.922	28.384	10.548	10.548	0.000	0.000	0.000	0.000
58	A	101	MET	0	0.045	0.040	31.768	-0.239	-0.239	0.000	0.000	0.000	0.000
59	A	102	LYS	1	0.813	0.884	32.515	9.720	9.720	0.000	0.000	0.000	0.000
60	A	103	ASP	-1	-0.897	-0.939	35.556	-8.144	-8.144	0.000	0.000	0.000	0.000
61	A	104	LEU	0	-0.071	0.006	34.344	0.133	0.133	0.000	0.000	0.000	0.000
62	A	105	SER	0	0.026	0.001	35.703	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	106	PRO	0	-0.036	-0.007	31.457	-0.213	-0.213	0.000	0.000	0.000	0.000
64	A	107	ARG	1	0.864	0.913	27.728	10.974	10.974	0.000	0.000	0.000	0.000
65	A	108	TRP	0	-0.027	-0.018	27.169	-0.158	-0.158	0.000	0.000	0.000	0.000
66	A	109	TYR	0	0.025	0.004	22.006	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	110	PHE	0	-0.016	-0.010	20.240	0.049	0.049	0.000	0.000	0.000	0.000
68	A	111	TYR	0	0.013	0.013	16.843	-0.460	-0.460	0.000	0.000	0.000	0.000
69	A	112	TYR	0	0.090	0.042	15.230	0.395	0.395	0.000	0.000	0.000	0.000
70	A	113	LEU	0	-0.005	0.029	16.159	-0.411	-0.411	0.000	0.000	0.000	0.000
71	A	114	GLY	0	0.022	0.008	13.144	-0.971	-0.971	0.000	0.000	0.000	0.000
72	A	115	THR	0	-0.050	-0.026	11.501	-1.984	-1.984	0.000	0.000	0.000	0.000
73	A	116	GLY	0	0.077	0.051	13.076	1.464	1.464	0.000	0.000	0.000	0.000
74	A	117	PRO	0	-0.006	-0.013	14.216	-1.265	-1.265	0.000	0.000	0.000	0.000
75	A	118	GLU	-1	-0.825	-0.897	16.585	-14.914	-14.914	0.000	0.000	0.000	0.000
76	A	119	ALA	0	-0.015	0.014	11.828	0.243	0.243	0.000	0.000	0.000	0.000
77	A	120	GLY	0	0.013	0.005	13.689	-0.612	-0.612	0.000	0.000	0.000	0.000
78	A	121	LEU	0	-0.053	-0.032	14.827	0.878	0.878	0.000	0.000	0.000	0.000
79	A	122	PRO	0	0.011	0.017	17.245	-0.560	-0.560	0.000	0.000	0.000	0.000
80	A	123	TYR	0	0.011	-0.024	18.953	0.482	0.482	0.000	0.000	0.000	0.000
81	A	124	GLY	0	0.016	0.013	21.300	0.376	0.376	0.000	0.000	0.000	0.000
82	A	125	ALA	0	-0.032	-0.001	22.340	0.477	0.477	0.000	0.000	0.000	0.000
83	A	126	ASN	0	-0.024	-0.015	24.264	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	127	LYS	1	0.884	0.925	21.909	13.983	13.983	0.000	0.000	0.000	0.000
85	A	128	ASP	-1	-0.727	-0.828	26.365	-10.412	-10.412	0.000	0.000	0.000	0.000
86	A	129	GLY	0	0.045	0.025	27.077	-0.325	-0.325	0.000	0.000	0.000	0.000
87	A	130	ILE	0	-0.073	-0.025	22.617	-0.273	-0.273	0.000	0.000	0.000	0.000
88	A	131	ILE	0	-0.046	-0.009	25.683	0.417	0.417	0.000	0.000	0.000	0.000
89	A	132	TRP	0	0.010	0.000	19.222	-0.530	-0.530	0.000	0.000	0.000	0.000
90	A	133	VAL	0	-0.059	-0.025	24.096	0.551	0.551	0.000	0.000	0.000	0.000
91	A	134	ALA	0	0.018	0.001	23.591	-0.730	-0.730	0.000	0.000	0.000	0.000
92	A	135	THR	0	-0.034	-0.018	24.272	0.523	0.523	0.000	0.000	0.000	0.000
93	A	136	GLU	-1	-0.955	-0.995	26.064	-9.868	-9.868	0.000	0.000	0.000	0.000
94	A	137	GLY	0	-0.006	0.016	25.925	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	138	ALA	0	-0.029	0.005	21.118	-0.386	-0.386	0.000	0.000	0.000	0.000
96	A	139	LEU	0	0.023	0.020	18.517	0.319	0.319	0.000	0.000	0.000	0.000
97	A	140	ASN	0	-0.026	-0.029	18.891	-0.962	-0.962	0.000	0.000	0.000	0.000
98	A	141	THR	0	0.006	0.001	14.536	0.012	0.012	0.000	0.000	0.000	0.000
99	A	142	PRO	0	0.022	0.010	11.454	0.679	0.679	0.000	0.000	0.000	0.000
100	A	143	LYS	1	0.847	0.943	11.721	17.227	17.227	0.000	0.000	0.000	0.000
101	A	144	ASP	-1	-0.857	-0.926	6.524	-32.626	-32.626	0.000	0.000	0.000	0.000
102	A	145	HIS	0	0.033	0.023	7.012	-2.809	-2.809	0.000	0.000	0.000	0.000
103	A	146	ILE	0	-0.008	-0.015	8.411	-1.044	-1.044	0.000	0.000	0.000	0.000
104	A	147	GLY	0	0.075	0.047	9.607	1.694	1.694	0.000	0.000	0.000	0.000
105	A	148	THR	0	-0.091	-0.058	4.395	-2.427	-2.351	-0.001	-0.009	-0.065	0.000
106	A	149	ARG	1	0.908	0.966	7.091	25.910	25.910	0.000	0.000	0.000	0.000
107	A	150	ASN	0	0.039	0.001	9.059	0.812	0.812	0.000	0.000	0.000	0.000
108	A	151	PRO	0	0.062	0.028	12.121	0.876	0.876	0.000	0.000	0.000	0.000
109	A	152	ALA	0	-0.027	-0.014	15.435	1.023	1.023	0.000	0.000	0.000	0.000
110	A	153	ASN	0	-0.069	-0.026	15.437	0.234	0.234	0.000	0.000	0.000	0.000
111	A	154	ASN	0	-0.067	-0.028	17.484	0.035	0.035	0.000	0.000	0.000	0.000
112	A	155	ALA	0	0.057	0.042	20.730	0.025	0.025	0.000	0.000	0.000	0.000
113	A	156	ALA	0	0.019	0.010	21.693	-0.559	-0.559	0.000	0.000	0.000	0.000
114	A	157	ILE	0	-0.041	-0.010	19.200	0.508	0.508	0.000	0.000	0.000	0.000
115	A	158	VAL	0	0.071	0.036	23.472	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	159	LEU	0	-0.031	-0.018	24.682	-0.195	-0.195	0.000	0.000	0.000	0.000
117	A	160	GLN	0	-0.011	-0.006	26.858	0.321	0.321	0.000	0.000	0.000	0.000
118	A	161	LEU	0	0.013	0.009	27.957	-0.382	-0.382	0.000	0.000	0.000	0.000
119	A	162	PRO	0	0.043	0.006	28.652	0.188	0.188	0.000	0.000	0.000	0.000
120	A	163	GLN	0	-0.037	-0.016	31.143	0.349	0.349	0.000	0.000	0.000	0.000
121	A	164	GLY	0	0.015	0.018	33.044	0.215	0.215	0.000	0.000	0.000	0.000
122	A	165	THR	0	-0.091	-0.036	33.756	0.284	0.284	0.000	0.000	0.000	0.000
123	A	166	THR	0	0.014	-0.005	34.248	-0.161	-0.161	0.000	0.000	0.000	0.000
124	A	167	LEU	0	0.046	0.031	30.166	0.004	0.004	0.000	0.000	0.000	0.000
125	A	168	PRO	0	-0.016	-0.024	33.245	0.254	0.254	0.000	0.000	0.000	0.000
126	A	169	LYS	1	0.982	0.977	36.216	7.258	7.258	0.000	0.000	0.000	0.000
127	A	170	GLY	0	-0.054	-0.016	37.853	0.089	0.089	0.000	0.000	0.000	0.000
128	A	171	PHE	0	0.009	0.003	32.781	-0.078	-0.078	0.000	0.000	0.000	0.000
129	A	172	TYR	0	0.032	0.007	34.710	0.172	0.172	0.000	0.000	0.000	0.000
130	A	173	ALA	0	0.008	-0.008	32.119	-0.371	-0.371	0.000	0.000	0.000	0.000
131	A	174	GLU	-1	-0.830	-0.927	29.465	-10.089	-10.089	0.000	0.000	0.000	0.000
132	A	175	GLY	0	-0.014	0.009	32.803	0.129	0.129	0.000	0.000	0.000	0.000
133	A	176	SER	0	-0.062	-0.027	35.027	0.041	0.041	0.000	0.000	0.000	0.000
134	A	177	ARG	1	0.812	0.891	35.587	8.668	8.668	0.000	0.000	0.000	0.000
135	A	178	GLY	0	0.043	0.030	39.903	0.083	0.083	0.000	0.000	0.000	0.000
136	A	179	GLY	0	-0.011	-0.019	43.613	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	180	SER	-1	-0.992	-0.978	47.033	-6.508	-6.508	0.000	0.000	0.000	0.000
138	B	1	U	-1	-0.372	-0.309	35.920	-0.108	-0.108	0.000	0.000	0.000	0.000
139	B	1	p	1	-0.574	-0.646	35.270	-8.687	-8.687	0.000	0.000	0.000	0.000
140	B	2	C	-1	-0.348	-0.284	33.110	-0.119	-0.119	0.000	0.000	0.000	0.000
141	B	2	p	0	-0.507	-0.665	31.121	-9.431	-9.431	0.000	0.000	0.000	0.000
142	B	3	U	-1	-0.394	-0.338	29.997	0.154	0.154	0.000	0.000	0.000	0.000
143	B	3	p	0	-0.528	-0.602	24.435	-12.031	-12.031	0.000	0.000	0.000	0.000
144	B	4	C	-1	-0.291	-0.276	25.863	0.468	0.468	0.000	0.000	0.000	0.000
145	B	4	p	0	-0.533	-0.651	22.714	-13.464	-13.464	0.000	0.000	0.000	0.000
146	B	5	U	-1	-0.369	-0.309	24.223	0.192	0.192	0.000	0.000	0.000	0.000
147	B	5	p	0	-0.477	-0.603	24.061	-11.327	-11.327	0.000	0.000	0.000	0.000
148	B	6	A	-1	-0.357	-0.302	25.744	-0.086	-0.086	0.000	0.000	0.000	0.000
149	B	6	p	0	-0.554	-0.662	25.093	-10.649	-10.649	0.000	0.000	0.000	0.000
150	B	7	A	-1	-0.347	-0.279	34.795	0.189	0.189	0.000	0.000	0.000	0.000
151	B	7	p	0	-0.460	-0.601	31.260	-10.105	-10.105	0.000	0.000	0.000	0.000
152	B	8	A	-1	-0.339	-0.291	37.186	0.048	0.048	0.000	0.000	0.000	0.000
153	B	8	p	0	-0.537	-0.650	34.020	-8.746	-8.746	0.000	0.000	0.000	0.000
154	B	9	C	-1	-0.350	-0.301	40.343	0.108	0.108	0.000	0.000	0.000	0.000
155	B	9	p	0	-0.585	-0.650	38.568	-7.567	-7.567	0.000	0.000	0.000	0.000
156	B	10	G	-1	-0.343	-0.281	38.141	0.206	0.206	0.000	0.000	0.000	0.000
157	B	10	p	0	0.308	0.251	36.141	-0.135	-0.135	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:GLY )