FMO DATABASE

FMODB ID: J3M99

Calculation Name: 7RQG-C-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7RQG

Chain ID: C

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	121
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-813264.596
FMO2-HF: Nuclear repulsion	771219.179495
FMO2-HF: Total energy	-42045.416505
FMO2-MP2: Total energy	-42163.552807

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(C:1844:ASP )

Summations of interaction energy for fragment #1(C:1844: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.
-113.054	-110.178	0.036	-1.047	-1.864	0.005

Interaction energy analysis for fragmet #1(C:1844:ASP )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.921 / q_NPA : -0.979

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

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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	C	1846	GLU	-1	-0.771	-0.854	3.780	41.872	44.662	0.036	-1.012	-1.814	0.005
4	C	1847	VAL	0	-0.015	-0.014	4.610	-10.513	-10.427	0.000	-0.035	-0.050	0.000
5	C	1848	THR	0	-0.013	-0.029	7.678	0.447	0.447	0.000	0.000	0.000	0.000
6	C	1849	GLY	0	0.027	0.021	10.448	-1.255	-1.255	0.000	0.000	0.000	0.000
7	C	1850	ASP	-1	-0.878	-0.900	12.500	21.986	21.986	0.000	0.000	0.000	0.000
8	C	1851	SER	0	0.021	0.023	15.112	-0.221	-0.221	0.000	0.000	0.000	0.000
9	C	1852	CYS	0	-0.015	0.014	16.360	0.448	0.448	0.000	0.000	0.000	0.000
10	C	1853	ASN	0	0.011	-0.036	16.638	-0.530	-0.530	0.000	0.000	0.000	0.000
11	C	1854	ASN	0	-0.035	-0.034	17.506	0.046	0.046	0.000	0.000	0.000	0.000
12	C	1855	TYR	0	0.006	0.010	17.822	-1.017	-1.017	0.000	0.000	0.000	0.000
13	C	1856	MET	0	0.010	0.018	17.212	1.174	1.174	0.000	0.000	0.000	0.000
14	C	1857	LEU	0	0.053	0.014	16.182	-1.056	-1.056	0.000	0.000	0.000	0.000
15	C	1858	THR	0	0.028	0.015	19.526	-0.223	-0.223	0.000	0.000	0.000	0.000
16	C	1859	TYR	0	-0.069	-0.018	17.969	-0.262	-0.262	0.000	0.000	0.000	0.000
17	C	1860	ASN	0	-0.017	-0.022	16.647	0.213	0.213	0.000	0.000	0.000	0.000
18	C	1861	LYS	1	0.858	0.939	20.574	-11.183	-11.183	0.000	0.000	0.000	0.000
19	C	1862	VAL	0	0.053	0.004	24.088	0.248	0.248	0.000	0.000	0.000	0.000
20	C	1863	GLU	-1	-0.850	-0.888	26.312	10.590	10.590	0.000	0.000	0.000	0.000
21	C	1864	ASN	0	-0.012	-0.005	23.415	-0.478	-0.478	0.000	0.000	0.000	0.000
22	C	1865	MET	0	-0.074	-0.012	22.665	0.690	0.690	0.000	0.000	0.000	0.000
23	C	1866	THR	0	0.030	-0.006	24.445	-0.613	-0.613	0.000	0.000	0.000	0.000
24	C	1867	PRO	0	0.076	0.013	26.671	0.224	0.224	0.000	0.000	0.000	0.000
25	C	1868	ARG	1	0.992	0.999	25.587	-11.124	-11.124	0.000	0.000	0.000	0.000
26	C	1869	ASP	-1	-0.757	-0.822	21.446	14.142	14.142	0.000	0.000	0.000	0.000
27	C	1870	LEU	0	0.026	0.014	23.989	0.288	0.288	0.000	0.000	0.000	0.000
28	C	1871	GLY	0	0.010	-0.001	26.563	-0.048	-0.048	0.000	0.000	0.000	0.000
29	C	1872	ALA	0	0.019	0.017	23.217	-0.021	-0.021	0.000	0.000	0.000	0.000
30	C	1873	CYS	0	0.000	-0.006	22.481	0.626	0.626	0.000	0.000	0.000	0.000
31	C	1874	ILE	0	-0.065	-0.039	24.217	0.082	0.082	0.000	0.000	0.000	0.000
32	C	1875	ASP	-1	-0.935	-0.951	26.506	11.572	11.572	0.000	0.000	0.000	0.000
33	C	1876	CYS	0	-0.072	-0.008	22.402	0.261	0.261	0.000	0.000	0.000	0.000
34	C	1877	SER	0	-0.027	-0.016	23.512	0.341	0.341	0.000	0.000	0.000	0.000
35	C	1878	ALA	0	0.057	0.040	21.752	0.324	0.324	0.000	0.000	0.000	0.000
36	C	1879	ARG	1	0.826	0.921	22.294	-12.554	-12.554	0.000	0.000	0.000	0.000
37	C	1880	HIS	0	-0.006	-0.014	22.056	0.342	0.342	0.000	0.000	0.000	0.000
38	C	1881	ILE	0	-0.012	0.000	19.752	-0.455	-0.455	0.000	0.000	0.000	0.000
39	C	1882	ASN	0	0.040	0.000	21.912	0.518	0.518	0.000	0.000	0.000	0.000
40	C	1883	ALA	0	0.022	0.006	19.766	0.363	0.363	0.000	0.000	0.000	0.000
41	C	1884	GLN	0	0.038	0.024	20.824	0.598	0.598	0.000	0.000	0.000	0.000
42	C	1885	VAL	0	0.029	0.032	23.383	0.072	0.072	0.000	0.000	0.000	0.000
43	C	1886	ALA	0	0.018	0.004	18.293	0.126	0.126	0.000	0.000	0.000	0.000
44	C	1887	LYS	1	0.885	0.942	15.348	-18.161	-18.161	0.000	0.000	0.000	0.000
45	C	1888	SER	0	-0.021	-0.011	19.601	0.074	0.074	0.000	0.000	0.000	0.000
46	C	1889	HIS	0	-0.020	-0.001	21.714	-0.616	-0.616	0.000	0.000	0.000	0.000
47	C	1890	ASN	0	-0.060	-0.021	17.225	0.829	0.829	0.000	0.000	0.000	0.000
48	C	1891	ILE	0	-0.012	-0.001	17.042	0.511	0.511	0.000	0.000	0.000	0.000
49	C	1892	ALA	0	0.005	0.006	11.894	0.512	0.512	0.000	0.000	0.000	0.000
50	C	1893	LEU	0	-0.046	-0.019	12.928	-1.389	-1.389	0.000	0.000	0.000	0.000
51	C	1894	ILE	0	0.023	0.025	12.157	2.265	2.265	0.000	0.000	0.000	0.000
52	C	1895	TRP	0	0.021	-0.010	13.039	-2.246	-2.246	0.000	0.000	0.000	0.000
53	C	1896	ASN	0	0.060	0.008	13.972	1.404	1.404	0.000	0.000	0.000	0.000
54	C	1897	VAL	0	0.006	-0.001	12.264	-0.193	-0.193	0.000	0.000	0.000	0.000
55	C	1898	LYS	1	0.994	0.997	14.926	-14.232	-14.232	0.000	0.000	0.000	0.000
56	C	1899	ASP	-1	-0.755	-0.858	18.514	15.062	15.062	0.000	0.000	0.000	0.000
57	C	1900	PHE	0	-0.018	-0.007	11.441	-0.087	-0.087	0.000	0.000	0.000	0.000
58	C	1901	MET	0	-0.049	-0.030	12.924	0.005	0.005	0.000	0.000	0.000	0.000
59	C	1902	SER	0	-0.069	-0.020	17.153	-0.953	-0.953	0.000	0.000	0.000	0.000
60	C	1903	LEU	0	-0.023	0.000	17.333	-0.770	-0.770	0.000	0.000	0.000	0.000
61	C	1904	SER	0	0.028	-0.014	18.775	0.664	0.664	0.000	0.000	0.000	0.000
62	C	1905	GLU	-1	-0.813	-0.917	14.737	19.371	19.371	0.000	0.000	0.000	0.000
63	C	1906	GLN	0	-0.031	-0.004	15.496	0.821	0.821	0.000	0.000	0.000	0.000
64	C	1907	LEU	0	0.032	0.007	16.698	0.575	0.575	0.000	0.000	0.000	0.000
65	C	1908	ARG	1	0.850	0.912	13.253	-18.117	-18.117	0.000	0.000	0.000	0.000
66	C	1909	LYS	1	0.943	0.972	9.361	-22.245	-22.245	0.000	0.000	0.000	0.000
67	C	1910	GLN	0	0.059	0.050	12.403	0.578	0.578	0.000	0.000	0.000	0.000
68	C	1911	ILE	0	0.034	0.031	13.426	0.072	0.072	0.000	0.000	0.000	0.000
69	C	1912	ARG	1	0.924	0.962	7.819	-28.216	-28.216	0.000	0.000	0.000	0.000
70	C	1913	SER	0	-0.026	-0.019	10.176	1.414	1.414	0.000	0.000	0.000	0.000
71	C	1914	ALA	0	-0.017	0.001	11.670	-0.416	-0.416	0.000	0.000	0.000	0.000
72	C	1915	ALA	0	0.007	0.010	10.912	-0.584	-0.584	0.000	0.000	0.000	0.000
73	C	1916	LYS	1	0.990	0.997	7.285	-25.815	-25.815	0.000	0.000	0.000	0.000
74	C	1917	LYS	1	0.925	0.983	10.503	-15.879	-15.879	0.000	0.000	0.000	0.000
75	C	1918	ASN	0	-0.041	-0.035	13.914	-0.713	-0.713	0.000	0.000	0.000	0.000
76	C	1919	ASN	0	-0.013	-0.001	12.361	-1.387	-1.387	0.000	0.000	0.000	0.000
77	C	1920	LEU	0	0.014	0.004	12.666	-0.655	-0.655	0.000	0.000	0.000	0.000
78	C	1921	PRO	0	0.017	0.015	8.857	0.973	0.973	0.000	0.000	0.000	0.000
79	C	1922	PHE	0	0.008	-0.016	8.412	-2.835	-2.835	0.000	0.000	0.000	0.000
80	C	1923	LYS	1	0.847	0.912	7.475	-28.808	-28.808	0.000	0.000	0.000	0.000
81	C	1924	LEU	0	-0.028	-0.010	8.884	-3.780	-3.780	0.000	0.000	0.000	0.000
82	C	1925	THR	0	0.027	0.010	10.585	1.188	1.188	0.000	0.000	0.000	0.000
83	C	1926	CYS	0	0.008	-0.006	13.118	-0.945	-0.945	0.000	0.000	0.000	0.000
84	C	1927	ALA	0	-0.015	0.013	15.946	-1.396	-1.396	0.000	0.000	0.000	0.000
85	C	1928	THR	0	0.029	0.010	18.348	0.328	0.328	0.000	0.000	0.000	0.000
86	C	1929	THR	0	0.012	0.000	20.769	-0.493	-0.493	0.000	0.000	0.000	0.000
87	C	1930	ARG	1	0.847	0.908	20.532	-13.738	-13.738	0.000	0.000	0.000	0.000
88	C	1931	GLN	0	-0.061	-0.029	16.948	-0.981	-0.981	0.000	0.000	0.000	0.000
89	C	1932	VAL	0	0.043	0.020	21.287	-0.448	-0.448	0.000	0.000	0.000	0.000
90	C	1933	VAL	0	-0.030	0.004	20.665	-0.434	-0.434	0.000	0.000	0.000	0.000
91	C	1934	ASN	0	0.030	0.009	23.852	0.080	0.080	0.000	0.000	0.000	0.000
92	C	1935	VAL	0	0.005	-0.004	21.942	0.110	0.110	0.000	0.000	0.000	0.000
93	C	1936	VAL	0	0.014	0.023	25.372	-0.043	-0.043	0.000	0.000	0.000	0.000
94	C	1937	THR	0	0.028	0.019	23.207	0.325	0.325	0.000	0.000	0.000	0.000
95	C	1938	THR	0	0.001	0.005	26.285	-0.535	-0.535	0.000	0.000	0.000	0.000
96	C	1939	LYS	1	0.912	0.954	26.761	-10.573	-10.573	0.000	0.000	0.000	0.000
97	C	1940	ILE	0	0.021	0.013	22.747	-0.190	-0.190	0.000	0.000	0.000	0.000
98	C	1941	ALA	0	0.003	-0.005	27.345	-0.196	-0.196	0.000	0.000	0.000	0.000
99	C	1942	LEU	0	-0.025	-0.019	29.786	0.272	0.272	0.000	0.000	0.000	0.000
100	C	1943	LYS	0	0.033	0.038	29.566	-1.275	-1.275	0.000	0.000	0.000	0.000
101	C	2002	HOH	0	-0.008	-0.013	15.161	-0.141	-0.141	0.000	0.000	0.000	0.000
102	C	2004	HOH	0	0.005	0.003	20.976	-0.257	-0.257	0.000	0.000	0.000	0.000
103	C	2005	HOH	0	-0.009	-0.015	26.042	-0.201	-0.201	0.000	0.000	0.000	0.000
104	C	2006	HOH	0	-0.023	-0.026	24.841	-0.226	-0.226	0.000	0.000	0.000	0.000
105	C	2008	HOH	0	0.008	-0.003	25.535	0.157	0.157	0.000	0.000	0.000	0.000
106	C	2010	HOH	0	-0.001	-0.017	13.396	-0.015	-0.015	0.000	0.000	0.000	0.000
107	C	2012	HOH	0	-0.032	-0.014	22.370	-0.134	-0.134	0.000	0.000	0.000	0.000
108	C	2013	HOH	0	-0.005	-0.012	26.458	-0.235	-0.235	0.000	0.000	0.000	0.000
109	C	2015	HOH	0	-0.029	-0.029	21.261	-0.076	-0.076	0.000	0.000	0.000	0.000
110	C	2018	HOH	0	0.058	0.029	30.835	0.114	0.114	0.000	0.000	0.000	0.000
111	C	2023	HOH	0	0.009	-0.011	27.259	0.174	0.174	0.000	0.000	0.000	0.000
112	C	2024	HOH	0	-0.039	-0.039	22.824	-0.059	-0.059	0.000	0.000	0.000	0.000
113	C	2027	HOH	0	0.004	-0.003	25.317	-0.006	-0.006	0.000	0.000	0.000	0.000
114	C	2028	HOH	0	0.000	-0.008	5.708	2.840	2.840	0.000	0.000	0.000	0.000
115	C	2032	HOH	0	-0.033	-0.026	24.569	0.066	0.066	0.000	0.000	0.000	0.000
116	C	2033	HOH	0	-0.031	-0.024	22.721	0.177	0.177	0.000	0.000	0.000	0.000
117	C	2034	HOH	0	0.044	0.023	18.464	0.105	0.105	0.000	0.000	0.000	0.000
118	C	2035	HOH	0	-0.020	-0.013	28.026	0.045	0.045	0.000	0.000	0.000	0.000
119	C	2036	HOH	0	-0.032	-0.026	27.494	-0.184	-0.184	0.000	0.000	0.000	0.000
120	C	2039	HOH	0	-0.002	-0.019	28.638	0.160	0.160	0.000	0.000	0.000	0.000
121	C	2048	HOH	0	0.026	0.019	16.471	0.513	0.513	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1844:ASP )