FMO DATABASE

FMODB ID: 1449Z

Calculation Name: 7T9W-D-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7T9W

Chain ID: D

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-02-03

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	127
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-644303.18631
FMO2-HF: Nuclear repulsion	607816.59946
FMO2-HF: Total energy	-36486.58685
FMO2-MP2: Total energy	-36592.78372

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(D:1240:GLN)

Summations of interaction energy for fragment #1(D:1240:GLN)

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.
-4.758	-0.838	0.512	-2.25	-2.183	-0.004

Interaction energy analysis for fragmet #1(D:1240:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.006

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	D	1242	ASP	-1	-0.767	-0.859	3.674	-1.684	0.841	-0.010	-1.284	-1.232	0.006
4	D	1243	VAL	0	-0.028	-0.029	4.903	-0.037	-0.037	0.000	0.000	0.000	0.000
5	D	1244	LEU	0	0.004	0.009	7.586	0.194	0.194	0.000	0.000	0.000	0.000
6	D	1245	GLU	-1	-0.830	-0.905	11.355	0.933	0.933	0.000	0.000	0.000	0.000
7	D	1246	CYS	0	-0.069	-0.036	13.515	-0.074	-0.074	0.000	0.000	0.000	0.000
8	D	1247	ASN	0	0.045	0.026	16.777	0.018	0.018	0.000	0.000	0.000	0.000
9	D	1248	VAL	0	-0.002	0.016	15.452	-0.024	-0.024	0.000	0.000	0.000	0.000
10	D	1249	LYS	1	1.004	0.985	18.736	-0.066	-0.066	0.000	0.000	0.000	0.000
11	D	1250	THR	0	0.011	0.026	17.327	0.012	0.012	0.000	0.000	0.000	0.000
12	D	1251	THR	0	0.019	0.005	10.717	-0.007	-0.007	0.000	0.000	0.000	0.000
13	D	1252	GLU	-1	-0.785	-0.855	12.943	-0.123	-0.123	0.000	0.000	0.000	0.000
14	D	1253	VAL	0	0.002	-0.001	9.410	-0.010	-0.010	0.000	0.000	0.000	0.000
15	D	1254	VAL	0	-0.039	-0.016	11.557	0.056	0.056	0.000	0.000	0.000	0.000
16	D	1255	GLY	0	0.018	0.015	12.387	-0.039	-0.039	0.000	0.000	0.000	0.000
17	D	1256	ASP	-1	-0.881	-0.958	8.891	-1.405	-1.405	0.000	0.000	0.000	0.000
18	D	1257	ILE	0	-0.036	-0.007	7.887	-0.507	-0.507	0.000	0.000	0.000	0.000
19	D	1258	ILE	0	-0.044	-0.032	5.671	0.078	0.078	0.000	0.000	0.000	0.000
20	D	1259	LEU	0	-0.001	0.001	9.205	0.186	0.186	0.000	0.000	0.000	0.000
21	D	1260	LYS	1	0.863	0.916	10.373	-0.939	-0.939	0.000	0.000	0.000	0.000
22	D	1261	PRO	0	-0.036	-0.007	12.538	0.013	0.013	0.000	0.000	0.000	0.000
23	D	1262	ALA	0	0.016	0.019	15.619	0.089	0.089	0.000	0.000	0.000	0.000
24	D	1263	ASN	0	-0.003	-0.002	17.413	-0.050	-0.050	0.000	0.000	0.000	0.000
25	D	1264	ASN	0	-0.028	-0.023	20.630	-0.057	-0.057	0.000	0.000	0.000	0.000
26	D	1265	SER	0	0.017	0.024	16.785	-0.010	-0.010	0.000	0.000	0.000	0.000
27	D	1266	LEU	0	0.040	0.025	16.535	-0.036	-0.036	0.000	0.000	0.000	0.000
28	D	1267	LYS	1	0.905	0.941	19.965	-0.200	-0.200	0.000	0.000	0.000	0.000
29	D	1268	ILE	0	-0.010	-0.007	17.341	-0.011	-0.011	0.000	0.000	0.000	0.000
30	D	1269	THR	0	0.009	0.019	21.232	0.006	0.006	0.000	0.000	0.000	0.000
31	D	1270	GLU	-1	-0.791	-0.899	21.728	-0.077	-0.077	0.000	0.000	0.000	0.000
32	D	1271	GLU	-1	-0.854	-0.908	23.004	-0.109	-0.109	0.000	0.000	0.000	0.000
33	D	1272	VAL	0	-0.010	0.009	25.753	0.013	0.013	0.000	0.000	0.000	0.000
34	D	1273	GLY	0	0.104	0.038	28.109	-0.009	-0.009	0.000	0.000	0.000	0.000
35	D	1274	HIS	0	0.048	0.046	31.750	0.001	0.001	0.000	0.000	0.000	0.000
36	D	1275	THR	0	0.023	-0.007	33.873	0.002	0.002	0.000	0.000	0.000	0.000
37	D	1276	ASP	-1	-0.877	-0.935	28.613	0.013	0.013	0.000	0.000	0.000	0.000
38	D	1277	LEU	0	-0.005	-0.006	30.337	0.006	0.006	0.000	0.000	0.000	0.000
39	D	1278	MET	0	-0.031	-0.004	32.647	0.003	0.003	0.000	0.000	0.000	0.000
40	D	1279	ALA	0	0.007	0.000	32.430	0.004	0.004	0.000	0.000	0.000	0.000
41	D	1280	ALA	0	0.006	0.007	30.099	0.006	0.006	0.000	0.000	0.000	0.000
42	D	1281	TYR	0	-0.009	-0.011	31.878	0.003	0.003	0.000	0.000	0.000	0.000
43	D	1282	VAL	0	-0.054	-0.023	35.051	0.002	0.002	0.000	0.000	0.000	0.000
44	D	1283	ASP	-1	-0.917	-0.954	32.701	0.071	0.071	0.000	0.000	0.000	0.000
45	D	1284	ASN	0	-0.110	-0.041	33.280	0.003	0.003	0.000	0.000	0.000	0.000
46	D	1285	SER	0	-0.016	0.003	28.218	0.009	0.009	0.000	0.000	0.000	0.000
47	D	1286	SER	0	-0.005	-0.017	25.079	-0.012	-0.012	0.000	0.000	0.000	0.000
48	D	1287	LEU	0	-0.024	-0.012	24.994	0.007	0.007	0.000	0.000	0.000	0.000
49	D	1288	THR	0	0.007	-0.014	18.279	-0.002	-0.002	0.000	0.000	0.000	0.000
50	D	1289	ILE	0	0.015	0.011	21.500	0.006	0.006	0.000	0.000	0.000	0.000
51	D	1290	LYS	1	0.795	0.903	17.719	0.028	0.028	0.000	0.000	0.000	0.000
52	D	1291	LYS	1	0.865	0.945	17.950	0.114	0.114	0.000	0.000	0.000	0.000
53	D	1292	PRO	0	-0.016	0.021	21.112	0.025	0.025	0.000	0.000	0.000	0.000
54	D	1293	ASN	0	0.000	-0.012	24.095	-0.005	-0.005	0.000	0.000	0.000	0.000
55	D	1294	GLU	-1	-0.852	-0.928	27.744	-0.083	-0.083	0.000	0.000	0.000	0.000
56	D	1295	LEU	0	0.017	0.018	30.912	0.000	0.000	0.000	0.000	0.000	0.000
57	D	1296	SER	0	0.016	-0.006	26.059	-0.006	-0.006	0.000	0.000	0.000	0.000
58	D	1297	ARG	1	0.920	0.958	23.041	0.184	0.184	0.000	0.000	0.000	0.000
59	D	1298	VAL	0	0.022	0.039	28.515	-0.002	-0.002	0.000	0.000	0.000	0.000
60	D	1299	LEU	0	-0.004	0.005	30.414	0.005	0.005	0.000	0.000	0.000	0.000
61	D	1300	GLY	0	0.004	0.016	28.299	0.006	0.006	0.000	0.000	0.000	0.000
62	D	1301	LEU	0	-0.011	0.005	25.664	0.000	0.000	0.000	0.000	0.000	0.000
63	D	1302	LYS	1	0.892	0.941	20.281	0.086	0.086	0.000	0.000	0.000	0.000
64	D	1303	THR	0	0.020	0.004	20.199	0.021	0.021	0.000	0.000	0.000	0.000
65	D	1304	LEU	0	0.029	0.007	14.943	-0.040	-0.040	0.000	0.000	0.000	0.000
66	D	1305	ALA	0	-0.010	0.004	15.034	-0.098	-0.098	0.000	0.000	0.000	0.000
67	D	1306	THR	0	-0.042	-0.039	16.038	-0.052	-0.052	0.000	0.000	0.000	0.000
68	D	1307	HIS	0	0.011	0.031	16.786	-0.019	-0.019	0.000	0.000	0.000	0.000
69	D	1308	GLY	0	0.063	0.050	13.050	-0.021	-0.021	0.000	0.000	0.000	0.000
70	D	1309	LEU	0	0.019	-0.015	9.411	0.114	0.114	0.000	0.000	0.000	0.000
71	D	1310	ALA	0	-0.013	0.005	13.563	0.087	0.087	0.000	0.000	0.000	0.000
72	D	1311	ALA	0	-0.049	-0.021	16.832	0.029	0.029	0.000	0.000	0.000	0.000
73	D	1312	VAL	0	0.025	0.010	15.341	0.020	0.020	0.000	0.000	0.000	0.000
74	D	1313	ASN	0	-0.006	0.020	18.480	-0.002	-0.002	0.000	0.000	0.000	0.000
75	D	1314	SER	0	0.018	0.016	20.995	-0.008	-0.008	0.000	0.000	0.000	0.000
76	D	1315	VAL	0	-0.034	-0.006	22.928	-0.013	-0.013	0.000	0.000	0.000	0.000
77	D	1316	PRO	0	0.025	0.018	26.225	0.017	0.017	0.000	0.000	0.000	0.000
78	D	1317	TRP	0	0.078	0.031	28.979	-0.003	-0.003	0.000	0.000	0.000	0.000
79	D	1318	ASP	-1	-0.801	-0.864	31.973	-0.015	-0.015	0.000	0.000	0.000	0.000
80	D	1319	THR	0	-0.008	-0.023	31.030	-0.004	-0.004	0.000	0.000	0.000	0.000
81	D	1320	ILE	0	-0.001	0.017	29.101	-0.004	-0.004	0.000	0.000	0.000	0.000
82	D	1321	ALA	0	0.040	0.011	33.365	0.000	0.000	0.000	0.000	0.000	0.000
83	D	1322	ASN	0	-0.086	-0.055	36.541	0.004	0.004	0.000	0.000	0.000	0.000
84	D	1323	TYR	0	-0.003	-0.013	35.314	-0.004	-0.004	0.000	0.000	0.000	0.000
85	D	1324	ALA	0	0.051	0.007	36.885	0.000	0.000	0.000	0.000	0.000	0.000
86	D	1325	LYS	1	0.867	0.932	38.655	-0.001	-0.001	0.000	0.000	0.000	0.000
87	D	1326	PRO	0	-0.036	-0.010	40.960	0.001	0.001	0.000	0.000	0.000	0.000
88	D	1327	PHE	0	-0.069	-0.036	39.245	-0.001	-0.001	0.000	0.000	0.000	0.000
89	D	1328	LEU	-1	-0.959	-0.960	40.871	0.013	0.013	0.000	0.000	0.000	0.000
90	D	1501	HOH	0	-0.015	-0.010	22.861	-0.003	-0.003	0.000	0.000	0.000	0.000
91	D	1503	HOH	0	-0.015	-0.017	12.892	0.035	0.035	0.000	0.000	0.000	0.000
92	D	1504	HOH	0	-0.035	-0.025	29.907	-0.003	-0.003	0.000	0.000	0.000	0.000
93	D	1505	HOH	0	0.011	0.003	24.613	-0.011	-0.011	0.000	0.000	0.000	0.000
94	D	1508	HOH	0	-0.005	-0.014	16.892	0.010	0.010	0.000	0.000	0.000	0.000
95	D	1512	HOH	0	-0.040	-0.033	14.550	0.023	0.023	0.000	0.000	0.000	0.000
96	D	1513	HOH	0	-0.026	-0.034	28.343	0.000	0.000	0.000	0.000	0.000	0.000
97	D	1515	HOH	0	0.008	-0.003	13.304	-0.061	-0.061	0.000	0.000	0.000	0.000
98	D	1517	HOH	0	-0.019	-0.020	33.355	-0.001	-0.001	0.000	0.000	0.000	0.000
99	D	1518	HOH	0	-0.046	-0.035	20.212	0.010	0.010	0.000	0.000	0.000	0.000
100	D	1520	HOH	0	0.011	-0.013	24.992	0.003	0.003	0.000	0.000	0.000	0.000
101	D	1521	HOH	0	0.052	0.033	31.646	0.000	0.000	0.000	0.000	0.000	0.000
102	D	1522	HOH	0	0.003	-0.003	19.822	0.004	0.004	0.000	0.000	0.000	0.000
103	D	1524	HOH	0	-0.036	-0.030	16.237	0.027	0.027	0.000	0.000	0.000	0.000
104	D	1526	HOH	0	-0.065	-0.046	31.710	-0.002	-0.002	0.000	0.000	0.000	0.000
105	D	1527	HOH	0	0.030	0.020	14.216	-0.002	-0.002	0.000	0.000	0.000	0.000
106	D	1528	HOH	0	-0.028	-0.019	28.102	-0.004	-0.004	0.000	0.000	0.000	0.000
107	D	1529	HOH	0	-0.014	-0.007	21.422	0.008	0.008	0.000	0.000	0.000	0.000
108	D	1530	HOH	0	-0.070	-0.055	22.871	-0.006	-0.006	0.000	0.000	0.000	0.000
109	D	1532	HOH	0	-0.020	-0.029	10.375	0.097	0.097	0.000	0.000	0.000	0.000
110	D	1533	HOH	0	-0.019	-0.023	14.806	0.028	0.028	0.000	0.000	0.000	0.000
111	D	1534	HOH	0	0.019	0.002	31.659	-0.001	-0.001	0.000	0.000	0.000	0.000
112	D	1536	HOH	0	0.004	-0.008	23.475	-0.009	-0.009	0.000	0.000	0.000	0.000
113	D	1538	HOH	0	0.014	0.004	28.035	-0.002	-0.002	0.000	0.000	0.000	0.000
114	D	1539	HOH	0	-0.006	-0.022	19.195	0.012	0.012	0.000	0.000	0.000	0.000
115	D	1540	HOH	0	-0.012	-0.015	22.277	-0.003	-0.003	0.000	0.000	0.000	0.000
116	D	1541	HOH	0	-0.017	-0.018	22.808	0.011	0.011	0.000	0.000	0.000	0.000
117	D	1543	HOH	0	-0.025	-0.017	2.938	-1.557	-0.162	0.522	-0.966	-0.951	-0.010
118	D	1544	HOH	0	0.035	0.025	24.683	-0.004	-0.004	0.000	0.000	0.000	0.000
119	D	1548	HOH	0	-0.074	-0.049	36.017	0.001	0.001	0.000	0.000	0.000	0.000
120	D	1550	HOH	0	-0.009	-0.002	25.327	-0.001	-0.001	0.000	0.000	0.000	0.000
121	D	1554	HOH	0	-0.002	0.000	25.329	0.002	0.002	0.000	0.000	0.000	0.000
122	D	1555	HOH	0	-0.041	-0.022	31.204	0.002	0.002	0.000	0.000	0.000	0.000
123	D	1557	HOH	0	-0.024	-0.024	25.385	0.000	0.000	0.000	0.000	0.000	0.000
124	D	1563	HOH	0	-0.049	-0.030	31.110	-0.001	-0.001	0.000	0.000	0.000	0.000
125	D	1568	HOH	0	-0.018	-0.010	27.218	-0.005	-0.005	0.000	0.000	0.000	0.000
126	D	1570	HOH	0	0.030	0.016	17.637	0.023	0.023	0.000	0.000	0.000	0.000
127	D	1574	HOH	0	0.009	0.002	33.766	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:1240:GLN)