FMO DATABASE

FMODB ID: 82JVY

Calculation Name: 7RQG-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7RQG

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-17

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	123
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-827989.488693
FMO2-HF: Nuclear repulsion	785491.071476
FMO2-HF: Total energy	-42498.417217
FMO2-MP2: Total energy	-42617.937062

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:1842:ALA )

Summations of interaction energy for fragment #1(A:1842:ALA )

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.
92.814	96.929	0.15	-2.013	-2.25	-0.01

Interaction energy analysis for fragmet #1(A:1842:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.812 / q_NPA : 0.880

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	1844	ASP	-1	-0.817	-0.891	3.768	-39.756	-36.270	-0.045	-1.719	-1.721	-0.009
4	A	1845	ILE	0	-0.057	-0.019	5.436	0.037	0.037	0.000	0.000	0.000	0.000
5	A	1846	GLU	-1	-0.793	-0.869	8.289	-17.469	-17.469	0.000	0.000	0.000	0.000
6	A	1847	VAL	0	0.013	-0.002	11.770	-0.160	-0.160	0.000	0.000	0.000	0.000
7	A	1848	THR	0	0.021	0.006	14.038	1.092	1.092	0.000	0.000	0.000	0.000
8	A	1849	GLY	0	0.034	0.015	17.541	-0.310	-0.310	0.000	0.000	0.000	0.000
9	A	1850	ASP	-1	-0.873	-0.914	20.574	-11.910	-11.910	0.000	0.000	0.000	0.000
10	A	1851	SER	0	-0.009	-0.007	20.849	-0.460	-0.460	0.000	0.000	0.000	0.000
11	A	1852	CYS	0	-0.039	-0.006	18.638	-0.342	-0.342	0.000	0.000	0.000	0.000
12	A	1853	ASN	0	-0.015	-0.040	18.596	0.143	0.143	0.000	0.000	0.000	0.000
13	A	1854	ASN	0	-0.029	-0.028	17.105	-0.120	-0.120	0.000	0.000	0.000	0.000
14	A	1855	TYR	0	0.004	0.014	18.155	0.365	0.365	0.000	0.000	0.000	0.000
15	A	1856	MET	0	0.003	0.010	15.601	-1.254	-1.254	0.000	0.000	0.000	0.000
16	A	1857	LEU	0	0.046	0.011	16.052	0.945	0.945	0.000	0.000	0.000	0.000
17	A	1858	THR	0	0.018	0.011	18.176	-0.262	-0.262	0.000	0.000	0.000	0.000
18	A	1859	TYR	0	-0.029	-0.007	14.876	0.424	0.424	0.000	0.000	0.000	0.000
19	A	1860	ASN	0	-0.032	-0.011	13.689	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	1861	LYS	1	0.895	0.936	17.664	12.167	12.167	0.000	0.000	0.000	0.000
21	A	1862	VAL	0	0.037	0.010	20.285	-0.509	-0.509	0.000	0.000	0.000	0.000
22	A	1863	GLU	-1	-0.784	-0.861	22.437	-11.710	-11.710	0.000	0.000	0.000	0.000
23	A	1864	ASN	0	-0.028	-0.008	19.232	0.460	0.460	0.000	0.000	0.000	0.000
24	A	1865	MET	0	-0.068	-0.022	17.828	-1.116	-1.116	0.000	0.000	0.000	0.000
25	A	1866	THR	0	0.029	0.017	17.859	0.733	0.733	0.000	0.000	0.000	0.000
26	A	1867	PRO	0	0.057	0.006	20.265	-0.105	-0.105	0.000	0.000	0.000	0.000
27	A	1868	ARG	1	0.980	1.000	17.807	14.969	14.969	0.000	0.000	0.000	0.000
28	A	1869	ASP	-1	-0.695	-0.805	15.411	-18.572	-18.572	0.000	0.000	0.000	0.000
29	A	1870	LEU	0	0.005	0.015	18.353	0.017	0.017	0.000	0.000	0.000	0.000
30	A	1871	GLY	0	0.037	0.013	21.562	0.309	0.309	0.000	0.000	0.000	0.000
31	A	1872	ALA	0	0.045	0.039	18.257	0.220	0.220	0.000	0.000	0.000	0.000
32	A	1873	CYS	0	-0.007	-0.008	18.447	-0.262	-0.262	0.000	0.000	0.000	0.000
33	A	1874	ILE	0	-0.053	-0.032	20.269	0.362	0.362	0.000	0.000	0.000	0.000
34	A	1875	ASP	-1	-0.875	-0.897	22.295	-12.191	-12.191	0.000	0.000	0.000	0.000
35	A	1876	CYS	0	-0.100	-0.024	19.318	-0.096	-0.096	0.000	0.000	0.000	0.000
36	A	1877	SER	0	-0.039	-0.023	21.813	0.067	0.067	0.000	0.000	0.000	0.000
37	A	1878	ALA	0	0.022	0.017	19.021	0.023	0.023	0.000	0.000	0.000	0.000
38	A	1879	ARG	1	0.846	0.905	20.632	11.678	11.678	0.000	0.000	0.000	0.000
39	A	1880	HIS	0	-0.047	-0.030	19.693	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	1881	ILE	0	0.009	0.014	19.934	0.617	0.617	0.000	0.000	0.000	0.000
41	A	1882	ASN	0	-0.009	-0.017	21.164	-0.418	-0.418	0.000	0.000	0.000	0.000
42	A	1883	ALA	0	0.036	0.019	19.856	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	1884	GLN	0	0.084	0.033	21.118	-0.489	-0.489	0.000	0.000	0.000	0.000
44	A	1885	VAL	0	-0.008	-0.005	24.168	0.227	0.227	0.000	0.000	0.000	0.000
45	A	1886	ALA	0	0.005	-0.001	20.627	0.174	0.174	0.000	0.000	0.000	0.000
46	A	1887	LYS	1	0.896	0.949	19.279	14.515	14.515	0.000	0.000	0.000	0.000
47	A	1888	SER	0	-0.051	-0.012	22.770	0.224	0.224	0.000	0.000	0.000	0.000
48	A	1889	HIS	0	0.023	0.006	25.736	0.124	0.124	0.000	0.000	0.000	0.000
49	A	1890	ASN	0	-0.072	-0.023	22.866	-0.295	-0.295	0.000	0.000	0.000	0.000
50	A	1891	ILE	0	0.016	0.016	20.381	-0.166	-0.166	0.000	0.000	0.000	0.000
51	A	1892	ALA	0	-0.007	-0.007	16.735	-0.504	-0.504	0.000	0.000	0.000	0.000
52	A	1893	LEU	0	-0.022	-0.011	14.140	0.442	0.442	0.000	0.000	0.000	0.000
53	A	1894	ILE	0	0.008	0.025	14.239	-1.423	-1.423	0.000	0.000	0.000	0.000
54	A	1895	TRP	0	0.018	-0.004	13.085	0.726	0.726	0.000	0.000	0.000	0.000
55	A	1896	ASN	0	0.037	-0.007	14.837	-0.947	-0.947	0.000	0.000	0.000	0.000
56	A	1897	VAL	0	0.010	-0.002	12.062	-0.704	-0.704	0.000	0.000	0.000	0.000
57	A	1898	LYS	1	0.964	0.988	13.452	13.664	13.664	0.000	0.000	0.000	0.000
58	A	1899	ASP	-1	-0.735	-0.865	15.933	-14.949	-14.949	0.000	0.000	0.000	0.000
59	A	1900	PHE	0	0.002	0.002	7.493	-0.846	-0.846	0.000	0.000	0.000	0.000
60	A	1901	MET	0	-0.053	-0.032	8.634	-1.664	-1.664	0.000	0.000	0.000	0.000
61	A	1902	SER	0	-0.052	-0.011	12.573	0.181	0.181	0.000	0.000	0.000	0.000
62	A	1903	LEU	0	-0.021	0.007	12.639	0.564	0.564	0.000	0.000	0.000	0.000
63	A	1904	SER	0	0.030	-0.019	12.450	-1.920	-1.920	0.000	0.000	0.000	0.000
64	A	1905	GLU	-1	-0.813	-0.915	7.370	-26.502	-26.502	0.000	0.000	0.000	0.000
65	A	1906	GLN	0	-0.046	-0.025	8.374	-3.911	-3.911	0.000	0.000	0.000	0.000
66	A	1907	LEU	0	0.060	0.033	10.464	-0.821	-0.821	0.000	0.000	0.000	0.000
67	A	1908	ARG	1	0.859	0.926	7.732	26.520	26.520	0.000	0.000	0.000	0.000
68	A	1909	LYS	1	0.869	0.926	5.041	31.863	31.863	0.000	0.000	0.000	0.000
69	A	1910	GLN	0	0.000	0.014	7.430	1.250	1.250	0.000	0.000	0.000	0.000
70	A	1911	ILE	0	0.019	0.025	10.729	0.861	0.861	0.000	0.000	0.000	0.000
71	A	1912	ARG	1	0.891	0.936	2.593	45.865	46.494	0.195	-0.294	-0.529	-0.001
72	A	1913	SER	0	-0.009	0.002	8.770	0.843	0.843	0.000	0.000	0.000	0.000
73	A	1914	ALA	0	0.003	0.008	9.746	1.295	1.295	0.000	0.000	0.000	0.000
74	A	1915	ALA	0	0.029	0.025	11.376	1.160	1.160	0.000	0.000	0.000	0.000
75	A	1916	LYS	1	0.946	0.986	9.558	22.130	22.130	0.000	0.000	0.000	0.000
76	A	1917	LYS	1	0.905	0.952	11.959	19.039	19.039	0.000	0.000	0.000	0.000
77	A	1918	ASN	0	-0.051	-0.027	14.611	1.630	1.630	0.000	0.000	0.000	0.000
78	A	1919	ASN	0	-0.027	-0.009	15.573	-0.157	-0.157	0.000	0.000	0.000	0.000
79	A	1920	LEU	0	0.040	0.012	15.166	0.790	0.790	0.000	0.000	0.000	0.000
80	A	1921	PRO	0	0.030	0.028	13.453	-1.505	-1.505	0.000	0.000	0.000	0.000
81	A	1922	PHE	0	0.009	-0.008	9.224	0.565	0.565	0.000	0.000	0.000	0.000
82	A	1923	LYS	1	0.814	0.890	11.209	16.353	16.353	0.000	0.000	0.000	0.000
83	A	1924	LEU	0	-0.004	0.000	8.780	-0.081	-0.081	0.000	0.000	0.000	0.000
84	A	1925	THR	0	0.031	0.022	13.025	0.517	0.517	0.000	0.000	0.000	0.000
85	A	1926	CYS	0	0.014	0.000	16.276	-0.585	-0.585	0.000	0.000	0.000	0.000
86	A	1927	ALA	0	0.021	0.032	18.243	0.655	0.655	0.000	0.000	0.000	0.000
87	A	1928	THR	0	0.017	-0.003	20.545	-0.455	-0.455	0.000	0.000	0.000	0.000
88	A	1929	THR	0	0.020	0.007	22.957	0.151	0.151	0.000	0.000	0.000	0.000
89	A	1930	ARG	1	0.841	0.909	21.280	12.710	12.710	0.000	0.000	0.000	0.000
90	A	1931	GLN	0	0.000	0.003	22.013	0.168	0.168	0.000	0.000	0.000	0.000
91	A	1932	VAL	0	0.010	0.015	25.034	0.116	0.116	0.000	0.000	0.000	0.000
92	A	1933	VAL	0	-0.036	-0.019	26.326	-0.227	-0.227	0.000	0.000	0.000	0.000
93	A	1934	ASN	0	0.034	0.018	28.194	0.555	0.555	0.000	0.000	0.000	0.000
94	A	1935	VAL	0	0.005	0.007	25.186	0.164	0.164	0.000	0.000	0.000	0.000
95	A	1936	VAL	0	0.027	0.020	28.022	-0.135	-0.135	0.000	0.000	0.000	0.000
96	A	1937	THR	0	0.037	0.023	23.898	-0.349	-0.349	0.000	0.000	0.000	0.000
97	A	1938	THR	0	-0.025	-0.011	25.290	0.590	0.590	0.000	0.000	0.000	0.000
98	A	1939	LYS	1	0.890	0.959	24.833	10.653	10.653	0.000	0.000	0.000	0.000
99	A	1940	ILE	0	-0.003	0.005	19.967	0.224	0.224	0.000	0.000	0.000	0.000
100	A	1941	ALA	0	-0.029	-0.031	24.225	0.049	0.049	0.000	0.000	0.000	0.000
101	A	1942	LEU	0	-0.019	-0.021	26.313	-0.190	-0.190	0.000	0.000	0.000	0.000
102	A	1943	LYS	0	0.058	0.058	28.816	1.136	1.136	0.000	0.000	0.000	0.000
103	A	2006	HOH	0	0.028	0.020	5.254	-1.949	-1.949	0.000	0.000	0.000	0.000
104	A	2007	HOH	0	-0.041	-0.033	10.663	-0.489	-0.489	0.000	0.000	0.000	0.000
105	A	2008	HOH	0	0.010	-0.006	21.309	-0.115	-0.115	0.000	0.000	0.000	0.000
106	A	2010	HOH	0	-0.030	-0.028	16.053	0.478	0.478	0.000	0.000	0.000	0.000
107	A	2011	HOH	0	-0.012	-0.022	18.729	0.214	0.214	0.000	0.000	0.000	0.000
108	A	2013	HOH	0	-0.008	-0.011	15.188	-0.176	-0.176	0.000	0.000	0.000	0.000
109	A	2014	HOH	0	-0.025	-0.026	23.538	0.259	0.259	0.000	0.000	0.000	0.000
110	A	2016	HOH	0	0.003	-0.003	25.888	-0.189	-0.189	0.000	0.000	0.000	0.000
111	A	2018	HOH	0	0.030	0.014	23.181	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	2020	HOH	0	0.003	-0.006	13.571	0.363	0.363	0.000	0.000	0.000	0.000
113	A	2021	HOH	0	-0.011	-0.015	17.951	-0.047	-0.047	0.000	0.000	0.000	0.000
114	A	2026	HOH	0	-0.050	-0.039	16.293	-0.049	-0.049	0.000	0.000	0.000	0.000
115	A	2031	HOH	0	0.034	0.013	21.333	-0.100	-0.100	0.000	0.000	0.000	0.000
116	A	2032	HOH	0	-0.061	-0.057	20.495	-0.093	-0.093	0.000	0.000	0.000	0.000
117	A	2033	HOH	0	-0.039	-0.032	16.195	0.003	0.003	0.000	0.000	0.000	0.000
118	A	2035	HOH	0	0.044	0.023	28.260	-0.050	-0.050	0.000	0.000	0.000	0.000
119	A	2036	HOH	0	-0.024	-0.038	25.199	-0.221	-0.221	0.000	0.000	0.000	0.000
120	A	2048	HOH	0	-0.034	-0.027	21.729	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	2049	HOH	0	0.045	0.023	29.785	-0.134	-0.134	0.000	0.000	0.000	0.000
122	A	2051	HOH	0	-0.010	-0.013	6.195	-1.117	-1.117	0.000	0.000	0.000	0.000
123	A	2052	HOH	0	-0.004	-0.006	10.206	-1.069	-1.069	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:1842:ALA )