FMO DATABASE

FMODB ID: N13GQ

Calculation Name: 7RQG-B-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7RQG

Chain ID: B

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	118
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-811761.85401
FMO2-HF: Nuclear repulsion	769944.580781
FMO2-HF: Total energy	-41817.273229
FMO2-MP2: Total energy	-41934.873004

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(B:1844:ASP )

Summations of interaction energy for fragment #1(B: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.
-123.299	-119.686	0.06	-1.702	-1.971	0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.948 / q_NPA : -0.971

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	B	1846	GLU	-1	-0.836	-0.911	3.803	29.774	32.670	-0.025	-1.401	-1.470	0.008
4	B	1847	VAL	0	-0.061	-0.037	6.397	-2.189	-2.189	0.000	0.000	0.000	0.000
5	B	1848	THR	0	-0.007	-0.027	9.898	-0.542	-0.542	0.000	0.000	0.000	0.000
6	B	1849	GLY	0	0.019	0.020	12.910	-0.288	-0.288	0.000	0.000	0.000	0.000
7	B	1850	ASP	-1	-0.789	-0.863	14.910	17.705	17.705	0.000	0.000	0.000	0.000
8	B	1851	SER	0	-0.019	-0.010	17.377	0.144	0.144	0.000	0.000	0.000	0.000
9	B	1852	CYS	0	-0.053	0.000	16.857	0.374	0.374	0.000	0.000	0.000	0.000
10	B	1853	ASN	0	0.017	-0.028	15.541	-0.413	-0.413	0.000	0.000	0.000	0.000
11	B	1854	ASN	0	-0.024	-0.035	16.542	0.071	0.071	0.000	0.000	0.000	0.000
12	B	1855	TYR	0	0.025	0.026	15.566	-0.936	-0.936	0.000	0.000	0.000	0.000
13	B	1856	MET	0	-0.005	0.016	14.766	1.332	1.332	0.000	0.000	0.000	0.000
14	B	1857	LEU	0	0.028	0.005	12.716	-0.987	-0.987	0.000	0.000	0.000	0.000
15	B	1858	THR	0	0.051	0.027	16.412	0.151	0.151	0.000	0.000	0.000	0.000
16	B	1859	TYR	0	-0.024	0.001	14.115	-0.577	-0.577	0.000	0.000	0.000	0.000
17	B	1860	ASN	0	-0.034	-0.025	14.255	0.579	0.579	0.000	0.000	0.000	0.000
18	B	1861	LYS	1	0.909	0.958	17.981	-14.227	-14.227	0.000	0.000	0.000	0.000
19	B	1862	VAL	0	0.059	0.007	21.762	0.293	0.293	0.000	0.000	0.000	0.000
20	B	1863	GLU	-1	-0.791	-0.879	23.842	11.612	11.612	0.000	0.000	0.000	0.000
21	B	1864	ASN	0	-0.056	-0.014	21.568	0.039	0.039	0.000	0.000	0.000	0.000
22	B	1865	MET	0	-0.069	-0.014	19.475	0.381	0.381	0.000	0.000	0.000	0.000
23	B	1866	THR	0	0.019	0.004	22.757	-0.604	-0.604	0.000	0.000	0.000	0.000
24	B	1867	PRO	0	0.057	0.010	24.948	0.208	0.208	0.000	0.000	0.000	0.000
25	B	1868	ARG	1	0.890	0.945	20.839	-13.488	-13.488	0.000	0.000	0.000	0.000
26	B	1869	ASP	-1	-0.708	-0.796	20.123	15.336	15.336	0.000	0.000	0.000	0.000
27	B	1870	LEU	0	0.010	0.009	22.348	0.318	0.318	0.000	0.000	0.000	0.000
28	B	1871	GLY	0	0.035	0.013	24.449	-0.064	-0.064	0.000	0.000	0.000	0.000
29	B	1872	ALA	0	0.033	0.028	21.831	-0.031	-0.031	0.000	0.000	0.000	0.000
30	B	1873	CYS	0	-0.024	-0.019	20.352	0.539	0.539	0.000	0.000	0.000	0.000
31	B	1874	ILE	0	-0.032	-0.016	22.170	-0.013	-0.013	0.000	0.000	0.000	0.000
32	B	1875	ASP	-1	-0.892	-0.923	25.114	10.855	10.855	0.000	0.000	0.000	0.000
33	B	1876	CYS	0	-0.154	-0.057	20.903	0.168	0.168	0.000	0.000	0.000	0.000
34	B	1877	SER	0	-0.031	-0.019	22.472	0.244	0.244	0.000	0.000	0.000	0.000
35	B	1878	ALA	0	0.054	0.035	19.654	0.276	0.276	0.000	0.000	0.000	0.000
36	B	1879	ARG	1	0.846	0.919	20.097	-12.656	-12.656	0.000	0.000	0.000	0.000
37	B	1880	HIS	0	-0.017	-0.014	19.350	0.320	0.320	0.000	0.000	0.000	0.000
38	B	1881	ILE	0	0.010	0.005	17.092	-0.537	-0.537	0.000	0.000	0.000	0.000
39	B	1882	ASN	0	0.020	0.011	18.479	0.773	0.773	0.000	0.000	0.000	0.000
40	B	1883	ALA	0	0.061	0.023	15.881	0.167	0.167	0.000	0.000	0.000	0.000
41	B	1884	GLN	0	0.047	0.016	17.167	1.000	1.000	0.000	0.000	0.000	0.000
42	B	1885	VAL	0	0.045	0.038	19.782	-0.128	-0.128	0.000	0.000	0.000	0.000
43	B	1886	ALA	0	0.007	0.002	15.738	-0.108	-0.108	0.000	0.000	0.000	0.000
44	B	1887	LYS	1	0.864	0.921	14.536	-16.817	-16.817	0.000	0.000	0.000	0.000
45	B	1888	SER	0	-0.043	-0.015	17.029	-0.182	-0.182	0.000	0.000	0.000	0.000
46	B	1889	HIS	0	-0.063	-0.039	19.647	-0.796	-0.796	0.000	0.000	0.000	0.000
47	B	1890	ASN	0	-0.044	-0.005	16.052	0.591	0.591	0.000	0.000	0.000	0.000
48	B	1891	ILE	0	-0.003	0.010	15.852	0.305	0.305	0.000	0.000	0.000	0.000
49	B	1892	ALA	0	0.024	0.020	11.373	0.835	0.835	0.000	0.000	0.000	0.000
50	B	1893	LEU	0	-0.055	-0.028	10.659	-1.336	-1.336	0.000	0.000	0.000	0.000
51	B	1894	ILE	0	0.021	0.021	11.094	1.939	1.939	0.000	0.000	0.000	0.000
52	B	1895	TRP	0	0.012	-0.007	12.511	-1.660	-1.660	0.000	0.000	0.000	0.000
53	B	1896	ASN	0	0.030	0.000	13.784	0.963	0.963	0.000	0.000	0.000	0.000
54	B	1897	VAL	0	0.015	0.000	12.708	0.263	0.263	0.000	0.000	0.000	0.000
55	B	1898	LYS	1	0.967	0.979	14.914	-13.246	-13.246	0.000	0.000	0.000	0.000
56	B	1899	ASP	-1	-0.742	-0.867	17.810	14.241	14.241	0.000	0.000	0.000	0.000
57	B	1900	PHE	0	-0.006	0.003	9.822	0.434	0.434	0.000	0.000	0.000	0.000
58	B	1901	MET	0	-0.036	-0.030	13.640	0.727	0.727	0.000	0.000	0.000	0.000
59	B	1902	SER	0	-0.022	0.003	16.085	-0.673	-0.673	0.000	0.000	0.000	0.000
60	B	1903	LEU	0	0.007	0.010	15.674	-0.706	-0.706	0.000	0.000	0.000	0.000
61	B	1904	SER	0	-0.046	-0.067	17.567	0.738	0.738	0.000	0.000	0.000	0.000
62	B	1905	GLU	-1	-0.848	-0.941	14.869	19.629	19.629	0.000	0.000	0.000	0.000
63	B	1906	GLN	0	0.020	0.014	14.123	1.948	1.948	0.000	0.000	0.000	0.000
64	B	1907	LEU	0	0.079	0.043	14.637	1.085	1.085	0.000	0.000	0.000	0.000
65	B	1908	ARG	1	0.899	0.968	11.908	-18.443	-18.443	0.000	0.000	0.000	0.000
66	B	1909	LYS	1	0.856	0.918	10.005	-19.508	-19.508	0.000	0.000	0.000	0.000
67	B	1910	GLN	0	-0.022	0.005	10.210	1.575	1.575	0.000	0.000	0.000	0.000
68	B	1911	ILE	0	0.041	0.025	11.051	0.537	0.537	0.000	0.000	0.000	0.000
69	B	1912	ARG	1	0.951	0.978	5.154	-36.088	-36.059	-0.001	-0.006	-0.022	0.000
70	B	1913	SER	0	0.010	-0.017	7.241	2.841	2.841	0.000	0.000	0.000	0.000
71	B	1914	ALA	0	-0.064	-0.015	9.042	-0.661	-0.661	0.000	0.000	0.000	0.000
72	B	1915	ALA	0	0.016	0.014	7.377	-1.055	-1.055	0.000	0.000	0.000	0.000
73	B	1916	LYS	1	0.880	0.936	2.827	-40.145	-39.457	0.086	-0.295	-0.479	0.002
74	B	1917	LYS	1	0.975	0.996	7.017	-20.662	-20.662	0.000	0.000	0.000	0.000
75	B	1918	ASN	0	-0.095	-0.061	10.603	-2.527	-2.527	0.000	0.000	0.000	0.000
76	B	1919	ASN	0	-0.009	0.000	9.042	0.789	0.789	0.000	0.000	0.000	0.000
77	B	1920	LEU	0	0.016	0.012	9.278	-1.091	-1.091	0.000	0.000	0.000	0.000
78	B	1921	PRO	0	0.018	0.020	6.984	3.104	3.104	0.000	0.000	0.000	0.000
79	B	1922	PHE	0	-0.001	-0.018	6.190	-2.406	-2.406	0.000	0.000	0.000	0.000
80	B	1923	LYS	1	0.895	0.944	6.786	-18.879	-18.879	0.000	0.000	0.000	0.000
81	B	1924	LEU	0	-0.040	-0.017	8.564	-1.585	-1.585	0.000	0.000	0.000	0.000
82	B	1925	THR	0	0.024	0.006	11.067	0.016	0.016	0.000	0.000	0.000	0.000
83	B	1926	CYS	0	0.025	0.001	14.379	-0.310	-0.310	0.000	0.000	0.000	0.000
84	B	1927	ALA	0	0.025	0.040	17.182	-1.035	-1.035	0.000	0.000	0.000	0.000
85	B	1928	THR	0	0.036	0.005	19.548	0.251	0.251	0.000	0.000	0.000	0.000
86	B	1929	THR	0	-0.002	0.019	22.302	-0.071	-0.071	0.000	0.000	0.000	0.000
87	B	1930	ARG	1	0.924	0.956	21.320	-12.625	-12.625	0.000	0.000	0.000	0.000
88	B	1931	GLN	0	0.012	0.010	21.065	-0.177	-0.177	0.000	0.000	0.000	0.000
89	B	1932	VAL	0	-0.039	-0.020	21.048	0.628	0.628	0.000	0.000	0.000	0.000
90	B	1933	VAL	0	0.048	0.027	22.394	-0.480	-0.480	0.000	0.000	0.000	0.000
91	B	1934	ASN	0	-0.020	-0.012	24.417	0.276	0.276	0.000	0.000	0.000	0.000
92	B	1935	VAL	0	0.037	0.015	26.847	-0.047	-0.047	0.000	0.000	0.000	0.000
93	B	1936	VAL	0	0.020	0.024	22.610	-0.134	-0.134	0.000	0.000	0.000	0.000
94	B	1937	THR	0	-0.027	-0.022	21.189	0.345	0.345	0.000	0.000	0.000	0.000
95	B	1938	THR	0	-0.026	-0.009	23.470	-0.691	-0.691	0.000	0.000	0.000	0.000
96	B	1939	LYS	1	0.929	0.976	23.893	-9.580	-9.580	0.000	0.000	0.000	0.000
97	B	1940	ILE	0	0.032	0.019	20.440	-0.266	-0.266	0.000	0.000	0.000	0.000
98	B	1941	ALA	0	0.029	0.014	24.923	-0.200	-0.200	0.000	0.000	0.000	0.000
99	B	1942	LEU	0	0.023	0.016	28.098	0.246	0.246	0.000	0.000	0.000	0.000
100	B	1943	LYS	0	0.013	0.020	30.033	-0.637	-0.637	0.000	0.000	0.000	0.000
101	B	2002	HOH	0	-0.037	-0.038	21.012	-0.214	-0.214	0.000	0.000	0.000	0.000
102	B	2006	HOH	0	-0.016	-0.019	15.092	-0.147	-0.147	0.000	0.000	0.000	0.000
103	B	2009	HOH	0	0.017	0.017	6.835	1.347	1.347	0.000	0.000	0.000	0.000
104	B	2014	HOH	0	-0.038	-0.042	24.334	0.225	0.225	0.000	0.000	0.000	0.000
105	B	2015	HOH	0	-0.043	-0.036	21.665	-0.160	-0.160	0.000	0.000	0.000	0.000
106	B	2016	HOH	0	-0.018	-0.030	20.574	-0.335	-0.335	0.000	0.000	0.000	0.000
107	B	2018	HOH	0	0.035	0.019	12.507	-0.684	-0.684	0.000	0.000	0.000	0.000
108	B	2023	HOH	0	-0.052	-0.042	24.456	-0.092	-0.092	0.000	0.000	0.000	0.000
109	B	2026	HOH	0	-0.027	-0.027	28.019	-0.151	-0.151	0.000	0.000	0.000	0.000
110	B	2029	HOH	0	-0.031	-0.025	19.725	0.169	0.169	0.000	0.000	0.000	0.000
111	B	2033	HOH	0	0.012	-0.006	18.474	0.241	0.241	0.000	0.000	0.000	0.000
112	B	2040	HOH	0	0.018	0.006	16.483	0.354	0.354	0.000	0.000	0.000	0.000
113	B	2041	HOH	0	0.040	0.030	18.181	0.219	0.219	0.000	0.000	0.000	0.000
114	B	2042	HOH	0	0.057	0.034	18.089	0.169	0.169	0.000	0.000	0.000	0.000
115	B	2051	HOH	0	0.040	0.017	27.067	0.065	0.065	0.000	0.000	0.000	0.000
116	B	2052	HOH	0	-0.013	-0.024	13.509	0.185	0.185	0.000	0.000	0.000	0.000
117	B	2061	HOH	0	-0.013	-0.013	19.214	0.002	0.002	0.000	0.000	0.000	0.000
118	B	2065	HOH	0	-0.020	-0.017	6.615	1.050	1.050	0.000	0.000	0.000	0.000

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