FMO DATABASE

FMODB ID: KR5V3

Calculation Name: 7K3G-ABCDE-SolidNMR166-

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7K3G

Chain ID: ABCDE

ChEMBL ID:

UniProt ID:

Base Structure: SolidStateNMR

Registration Date: 2020-10-19

Reference: Y.Handa, K. Kato, Y. Kawashima, K. Fukuzawa et.al., FMO calculation for SARS Cov-2 related proteins. 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	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	155
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1358246.152026
FMO2-HF: Nuclear repulsion	1302093.47769
FMO2-HF: Total energy	-56152.674336
FMO2-MP2: Total energy	-56324.639725

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:8:GLU )

Summations of interaction energy for fragment #1(A:8:GLU )

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.
21.245	25.102	0.729	-1.541	-3.044	0.007

Interaction energy analysis for fragmet #1(A:8:GLU )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.029

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.	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	10	GLY	0.076	0.048	2.442	5.306	8.895	0.689	-1.708	-2.570	0.007
4	A	11	THR	0.049	0.005	3.371	0.857	1.125	0.040	0.167	-0.474	0.000
5	A	12	LEU	-0.009	-0.002	6.113	0.634	0.634	0.000	0.000	0.000	0.000
6	A	13	ILE	0.018	0.020	6.240	0.844	0.844	0.000	0.000	0.000	0.000
7	A	14	VAL	0.006	0.006	8.933	0.729	0.729	0.000	0.000	0.000	0.000
8	A	15	ASN	0.004	0.001	11.495	0.012	0.012	0.000	0.000	0.000	0.000
9	A	16	SER	0.057	0.005	12.384	0.176	0.176	0.000	0.000	0.000	0.000
10	A	17	VAL	-0.012	0.004	11.689	0.313	0.313	0.000	0.000	0.000	0.000
11	A	18	LEU	0.034	0.012	14.338	0.175	0.175	0.000	0.000	0.000	0.000
12	A	19	LEU	-0.006	0.014	16.860	0.075	0.075	0.000	0.000	0.000	0.000
13	A	20	PHE	-0.038	-0.022	17.895	0.083	0.083	0.000	0.000	0.000	0.000
14	A	21	LEU	-0.003	-0.008	19.695	0.076	0.076	0.000	0.000	0.000	0.000
15	A	22	ALA	0.017	0.008	22.377	0.019	0.019	0.000	0.000	0.000	0.000
16	A	23	PHE	-0.016	-0.011	23.420	0.014	0.014	0.000	0.000	0.000	0.000
17	A	24	VAL	0.021	0.009	24.902	0.021	0.021	0.000	0.000	0.000	0.000
18	A	25	VAL	-0.018	-0.005	26.660	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	26	PHE	0.017	-0.011	28.930	0.005	0.005	0.000	0.000	0.000	0.000
20	A	27	LEU	-0.012	0.004	28.916	0.022	0.022	0.000	0.000	0.000	0.000
21	A	28	LEU	-0.003	-0.007	31.105	0.008	0.008	0.000	0.000	0.000	0.000
22	A	29	VAL	-0.004	-0.004	32.947	0.001	0.001	0.000	0.000	0.000	0.000
23	A	30	THR	-0.005	0.013	33.737	0.017	0.017	0.000	0.000	0.000	0.000
24	A	31	LEU	-0.022	-0.012	34.396	0.012	0.012	0.000	0.000	0.000	0.000
25	A	32	ALA	-0.006	0.004	37.405	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	33	ILE	-0.007	-0.015	38.849	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	34	LEU	-0.072	-0.016	38.569	0.010	0.010	0.000	0.000	0.000	0.000
28	A	35	THR	0.014	0.004	41.353	0.006	0.006	0.000	0.000	0.000	0.000
29	A	36	ALA	-0.025	0.002	43.284	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	37	LEU	-0.052	-0.011	44.204	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	38	ARG	0.009	-0.007	40.546	-0.066	-0.066	0.000	0.000	0.000	0.000
32	B	8	GLU	-0.046	-0.029	11.301	1.578	1.578	0.000	0.000	0.000	0.000
33	B	9	THR	0.034	-0.004	7.530	0.191	0.191	0.000	0.000	0.000	0.000
34	B	10	GLY	0.077	0.048	10.835	0.369	0.369	0.000	0.000	0.000	0.000
35	B	11	THR	0.048	0.006	14.546	0.118	0.118	0.000	0.000	0.000	0.000
36	B	12	LEU	-0.007	-0.001	8.490	-0.140	-0.140	0.000	0.000	0.000	0.000
37	B	13	ILE	0.017	0.020	12.627	0.095	0.095	0.000	0.000	0.000	0.000
38	B	14	VAL	0.006	0.006	14.207	0.307	0.307	0.000	0.000	0.000	0.000
39	B	15	ASN	0.004	0.002	13.392	-0.039	-0.039	0.000	0.000	0.000	0.000
40	B	16	SER	0.058	0.007	12.554	0.141	0.141	0.000	0.000	0.000	0.000
41	B	17	VAL	-0.011	0.006	15.304	0.237	0.237	0.000	0.000	0.000	0.000
42	B	18	LEU	0.033	0.012	18.641	0.147	0.147	0.000	0.000	0.000	0.000
43	B	19	LEU	-0.007	0.013	16.336	0.084	0.084	0.000	0.000	0.000	0.000
44	B	20	PHE	-0.038	-0.022	19.473	0.130	0.130	0.000	0.000	0.000	0.000
45	B	21	LEU	-0.002	-0.009	22.259	0.064	0.064	0.000	0.000	0.000	0.000
46	B	22	ALA	0.016	0.007	22.696	0.036	0.036	0.000	0.000	0.000	0.000
47	B	23	PHE	-0.014	-0.012	24.628	0.026	0.026	0.000	0.000	0.000	0.000
48	B	24	VAL	0.020	0.009	27.148	0.005	0.005	0.000	0.000	0.000	0.000
49	B	25	VAL	-0.019	-0.005	26.497	-0.008	-0.008	0.000	0.000	0.000	0.000
50	B	26	PHE	0.018	-0.009	27.847	0.010	0.010	0.000	0.000	0.000	0.000
51	B	27	LEU	-0.014	0.003	31.154	0.011	0.011	0.000	0.000	0.000	0.000
52	B	28	LEU	-0.004	-0.005	32.628	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	29	VAL	-0.003	-0.004	33.432	0.000	0.000	0.000	0.000	0.000	0.000
54	B	30	THR	-0.004	0.013	35.174	0.016	0.016	0.000	0.000	0.000	0.000
55	B	31	LEU	-0.022	-0.014	37.093	0.005	0.005	0.000	0.000	0.000	0.000
56	B	32	ALA	-0.007	0.003	38.715	0.000	0.000	0.000	0.000	0.000	0.000
57	B	33	ILE	-0.006	-0.014	38.475	0.003	0.003	0.000	0.000	0.000	0.000
58	B	34	LEU	-0.069	-0.014	40.895	0.013	0.013	0.000	0.000	0.000	0.000
59	B	35	THR	0.012	0.003	42.984	0.001	0.001	0.000	0.000	0.000	0.000
60	B	36	ALA	-0.025	0.003	42.929	0.001	0.001	0.000	0.000	0.000	0.000
61	B	37	LEU	-0.051	-0.010	44.652	0.015	0.015	0.000	0.000	0.000	0.000
62	B	38	ARG	0.009	-0.008	39.086	-0.064	-0.064	0.000	0.000	0.000	0.000
63	C	8	GLU	-0.046	-0.029	19.313	0.555	0.555	0.000	0.000	0.000	0.000
64	C	9	THR	0.033	-0.005	16.242	0.079	0.079	0.000	0.000	0.000	0.000
65	C	10	GLY	0.078	0.047	18.687	0.087	0.087	0.000	0.000	0.000	0.000
66	C	11	THR	0.048	0.006	19.177	0.060	0.060	0.000	0.000	0.000	0.000
67	C	12	LEU	-0.007	0.000	13.740	-0.065	-0.065	0.000	0.000	0.000	0.000
68	C	13	ILE	0.017	0.019	17.922	0.021	0.021	0.000	0.000	0.000	0.000
69	C	14	VAL	0.006	0.006	18.983	0.141	0.141	0.000	0.000	0.000	0.000
70	C	15	ASN	0.004	0.001	15.910	-0.048	-0.048	0.000	0.000	0.000	0.000
71	C	16	SER	0.058	0.008	19.385	0.119	0.119	0.000	0.000	0.000	0.000
72	C	17	VAL	-0.012	0.006	21.642	0.135	0.135	0.000	0.000	0.000	0.000
73	C	18	LEU	0.033	0.013	21.450	0.109	0.109	0.000	0.000	0.000	0.000
74	C	19	LEU	-0.008	0.013	22.240	0.097	0.097	0.000	0.000	0.000	0.000
75	C	20	PHE	-0.038	-0.022	24.617	0.104	0.104	0.000	0.000	0.000	0.000
76	C	21	LEU	-0.001	-0.008	26.983	0.064	0.064	0.000	0.000	0.000	0.000
77	C	22	ALA	0.015	0.008	28.129	0.063	0.063	0.000	0.000	0.000	0.000
78	C	23	PHE	-0.015	-0.012	29.574	0.051	0.051	0.000	0.000	0.000	0.000
79	C	24	VAL	0.018	0.008	31.180	0.028	0.028	0.000	0.000	0.000	0.000
80	C	25	VAL	-0.018	-0.006	29.608	0.028	0.028	0.000	0.000	0.000	0.000
81	C	26	PHE	0.021	-0.008	32.892	0.030	0.030	0.000	0.000	0.000	0.000
82	C	27	LEU	-0.017	0.003	35.698	0.020	0.020	0.000	0.000	0.000	0.000
83	C	28	LEU	-0.002	-0.003	34.878	0.014	0.014	0.000	0.000	0.000	0.000
84	C	29	VAL	-0.005	-0.004	36.212	0.017	0.017	0.000	0.000	0.000	0.000
85	C	30	THR	-0.004	0.013	38.842	0.017	0.017	0.000	0.000	0.000	0.000
86	C	31	LEU	-0.022	-0.013	40.787	0.008	0.008	0.000	0.000	0.000	0.000
87	C	32	ALA	-0.005	0.003	40.885	0.011	0.011	0.000	0.000	0.000	0.000
88	C	33	ILE	-0.008	-0.016	41.718	0.013	0.013	0.000	0.000	0.000	0.000
89	C	34	LEU	-0.070	-0.015	44.387	0.007	0.007	0.000	0.000	0.000	0.000
90	C	35	THR	0.011	0.002	46.556	0.005	0.005	0.000	0.000	0.000	0.000
91	C	36	ALA	-0.024	0.005	45.618	0.010	0.010	0.000	0.000	0.000	0.000
92	C	37	LEU	-0.051	-0.009	47.643	0.014	0.014	0.000	0.000	0.000	0.000
93	C	38	ARG	0.009	-0.008	44.809	0.026	0.026	0.000	0.000	0.000	0.000
94	D	8	GLU	-0.046	-0.029	19.226	0.562	0.562	0.000	0.000	0.000	0.000
95	D	9	THR	0.033	-0.004	18.365	0.103	0.103	0.000	0.000	0.000	0.000
96	D	10	GLY	0.078	0.046	19.564	0.096	0.096	0.000	0.000	0.000	0.000
97	D	11	THR	0.047	0.005	16.617	0.102	0.102	0.000	0.000	0.000	0.000
98	D	12	LEU	-0.008	0.001	15.526	-0.084	-0.084	0.000	0.000	0.000	0.000
99	D	13	ILE	0.020	0.021	17.995	0.075	0.075	0.000	0.000	0.000	0.000
100	D	14	VAL	0.006	0.006	17.305	0.157	0.157	0.000	0.000	0.000	0.000
101	D	15	ASN	0.006	0.000	17.021	-0.062	-0.062	0.000	0.000	0.000	0.000
102	D	16	SER	0.056	0.007	20.173	0.121	0.121	0.000	0.000	0.000	0.000
103	D	17	VAL	-0.013	0.005	23.306	0.120	0.120	0.000	0.000	0.000	0.000
104	D	18	LEU	0.032	0.013	20.524	0.111	0.111	0.000	0.000	0.000	0.000
105	D	19	LEU	-0.007	0.014	24.168	0.105	0.105	0.000	0.000	0.000	0.000
106	D	20	PHE	-0.037	-0.022	26.272	0.091	0.091	0.000	0.000	0.000	0.000
107	D	21	LEU	-0.001	-0.008	26.370	0.067	0.067	0.000	0.000	0.000	0.000
108	D	22	ALA	0.017	0.010	29.261	0.067	0.067	0.000	0.000	0.000	0.000
109	D	23	PHE	-0.018	-0.013	31.621	0.053	0.053	0.000	0.000	0.000	0.000
110	D	24	VAL	0.018	0.007	30.892	0.038	0.038	0.000	0.000	0.000	0.000
111	D	25	VAL	-0.016	-0.007	31.862	0.043	0.043	0.000	0.000	0.000	0.000
112	D	26	PHE	0.021	-0.008	34.412	0.034	0.034	0.000	0.000	0.000	0.000
113	D	27	LEU	-0.017	0.003	36.683	0.025	0.025	0.000	0.000	0.000	0.000
114	D	28	LEU	-0.002	-0.004	34.331	0.027	0.027	0.000	0.000	0.000	0.000
115	D	29	VAL	-0.008	-0.004	37.712	0.025	0.025	0.000	0.000	0.000	0.000
116	D	30	THR	-0.004	0.014	40.286	0.018	0.018	0.000	0.000	0.000	0.000
117	D	31	LEU	-0.024	-0.013	39.817	0.012	0.012	0.000	0.000	0.000	0.000
118	D	32	ALA	-0.004	0.004	41.320	0.016	0.016	0.000	0.000	0.000	0.000
119	D	33	ILE	-0.005	-0.016	43.311	0.012	0.012	0.000	0.000	0.000	0.000
120	D	34	LEU	-0.074	-0.018	45.730	0.004	0.004	0.000	0.000	0.000	0.000
121	D	35	THR	0.013	0.002	46.809	0.010	0.010	0.000	0.000	0.000	0.000
122	D	36	ALA	-0.024	0.006	47.204	0.011	0.011	0.000	0.000	0.000	0.000
123	D	37	LEU	-0.051	-0.010	49.202	0.003	0.003	0.000	0.000	0.000	0.000
124	D	38	ARG	0.009	-0.008	48.210	0.032	0.032	0.000	0.000	0.000	0.000
125	E	8	GLU	-0.045	-0.029	11.199	1.614	1.614	0.000	0.000	0.000	0.000
126	E	9	THR	0.034	-0.003	12.349	0.303	0.303	0.000	0.000	0.000	0.000
127	E	10	GLY	0.076	0.047	11.884	0.325	0.325	0.000	0.000	0.000	0.000
128	E	11	THR	0.050	0.005	7.693	0.496	0.496	0.000	0.000	0.000	0.000
129	E	12	LEU	-0.009	0.000	10.702	0.057	0.057	0.000	0.000	0.000	0.000
130	E	13	ILE	0.020	0.021	12.866	0.359	0.359	0.000	0.000	0.000	0.000
131	E	14	VAL	0.006	0.006	12.235	0.362	0.362	0.000	0.000	0.000	0.000
132	E	15	ASN	0.004	0.000	14.996	0.002	0.002	0.000	0.000	0.000	0.000
133	E	16	SER	0.053	0.005	17.255	0.197	0.197	0.000	0.000	0.000	0.000
134	E	17	VAL	-0.012	0.004	18.015	0.174	0.174	0.000	0.000	0.000	0.000
135	E	18	LEU	0.034	0.013	17.039	0.175	0.175	0.000	0.000	0.000	0.000
136	E	19	LEU	-0.007	0.014	20.680	0.132	0.132	0.000	0.000	0.000	0.000
137	E	20	PHE	-0.038	-0.022	21.969	0.101	0.101	0.000	0.000	0.000	0.000
138	E	21	LEU	-0.001	-0.007	23.391	0.088	0.088	0.000	0.000	0.000	0.000
139	E	22	ALA	0.018	0.010	26.021	0.064	0.064	0.000	0.000	0.000	0.000
140	E	23	PHE	-0.019	-0.012	27.700	0.050	0.050	0.000	0.000	0.000	0.000
141	E	24	VAL	0.019	0.008	27.563	0.050	0.050	0.000	0.000	0.000	0.000
142	E	25	VAL	-0.016	-0.006	29.929	0.042	0.042	0.000	0.000	0.000	0.000
143	E	26	PHE	0.019	-0.010	32.191	0.030	0.030	0.000	0.000	0.000	0.000
144	E	27	LEU	-0.015	0.003	32.246	0.028	0.028	0.000	0.000	0.000	0.000
145	E	28	LEU	-0.001	-0.005	32.549	0.033	0.033	0.000	0.000	0.000	0.000
146	E	29	VAL	-0.008	-0.004	35.045	0.021	0.021	0.000	0.000	0.000	0.000
147	E	30	THR	-0.004	0.015	37.520	0.016	0.016	0.000	0.000	0.000	0.000
148	E	31	LEU	-0.024	-0.012	35.992	0.015	0.015	0.000	0.000	0.000	0.000
149	E	32	ALA	-0.005	0.004	39.506	0.012	0.012	0.000	0.000	0.000	0.000
150	E	33	ILE	-0.003	-0.015	41.311	0.003	0.003	0.000	0.000	0.000	0.000
151	E	34	LEU	-0.074	-0.018	42.205	0.003	0.003	0.000	0.000	0.000	0.000
152	E	35	THR	0.014	0.003	44.465	0.012	0.012	0.000	0.000	0.000	0.000
153	E	36	ALA	-0.023	0.004	45.950	0.003	0.003	0.000	0.000	0.000	0.000
154	E	37	LEU	-0.052	-0.011	47.472	-0.007	-0.007	0.000	0.000	0.000	0.000
155	E	38	ARG	0.010	-0.007	46.829	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLU )