FMO DATABASE

FMODB ID: ZYY9N

Calculation Name: 7T9W-O-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7T9W

Chain ID: O

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	123
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-645779.823347
FMO2-HF: Nuclear repulsion	609259.638419
FMO2-HF: Total energy	-36520.184928
FMO2-MP2: Total energy	-36626.585222

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(O:1240:GLN)

Summations of interaction energy for fragment #1(O: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.
-2.812	-0.875	-0.026	-0.906	-1.005	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.018

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	O	1242	ASP	-1	-0.864	-0.909	3.808	-0.535	1.402	-0.026	-0.906	-1.005	0.001
4	O	1243	VAL	0	-0.005	-0.011	6.100	0.150	0.150	0.000	0.000	0.000	0.000
5	O	1244	LEU	0	0.013	0.012	8.538	-0.070	-0.070	0.000	0.000	0.000	0.000
6	O	1245	GLU	-1	-0.829	-0.903	12.312	0.473	0.473	0.000	0.000	0.000	0.000
7	O	1246	CYS	0	-0.025	-0.002	14.818	-0.057	-0.057	0.000	0.000	0.000	0.000
8	O	1247	ASN	0	0.036	0.013	17.723	0.017	0.017	0.000	0.000	0.000	0.000
9	O	1248	VAL	0	-0.011	0.010	16.177	-0.020	-0.020	0.000	0.000	0.000	0.000
10	O	1249	LYS	1	0.976	0.964	19.582	-0.064	-0.064	0.000	0.000	0.000	0.000
11	O	1250	THR	0	-0.003	-0.003	18.476	0.012	0.012	0.000	0.000	0.000	0.000
12	O	1251	THR	0	-0.004	-0.010	11.923	-0.027	-0.027	0.000	0.000	0.000	0.000
13	O	1252	GLU	-1	-0.821	-0.873	13.997	-0.151	-0.151	0.000	0.000	0.000	0.000
14	O	1253	VAL	0	0.025	0.009	9.850	0.057	0.057	0.000	0.000	0.000	0.000
15	O	1254	VAL	0	-0.010	-0.014	12.016	-0.008	-0.008	0.000	0.000	0.000	0.000
16	O	1255	GLY	0	0.033	0.032	12.303	-0.014	-0.014	0.000	0.000	0.000	0.000
17	O	1256	ASP	-1	-0.874	-0.930	8.099	-2.267	-2.267	0.000	0.000	0.000	0.000
18	O	1257	ILE	0	-0.027	-0.018	7.843	-0.229	-0.229	0.000	0.000	0.000	0.000
19	O	1258	ILE	0	-0.031	-0.018	7.327	0.019	0.019	0.000	0.000	0.000	0.000
20	O	1259	LEU	0	-0.003	-0.001	9.877	0.068	0.068	0.000	0.000	0.000	0.000
21	O	1260	LYS	1	0.847	0.904	11.657	-0.471	-0.471	0.000	0.000	0.000	0.000
22	O	1261	PRO	0	-0.008	0.004	13.610	-0.026	-0.026	0.000	0.000	0.000	0.000
23	O	1262	ALA	0	0.005	0.024	16.853	0.051	0.051	0.000	0.000	0.000	0.000
24	O	1263	ASN	0	0.008	-0.019	18.734	-0.036	-0.036	0.000	0.000	0.000	0.000
25	O	1264	ASN	0	-0.050	-0.007	18.365	-0.020	-0.020	0.000	0.000	0.000	0.000
26	O	1265	SER	0	0.029	0.005	22.244	-0.006	-0.006	0.000	0.000	0.000	0.000
27	O	1266	LEU	0	-0.020	0.000	18.550	-0.010	-0.010	0.000	0.000	0.000	0.000
28	O	1267	LYS	1	0.874	0.934	20.989	0.028	0.028	0.000	0.000	0.000	0.000
29	O	1268	ILE	0	0.011	0.014	17.405	-0.011	-0.011	0.000	0.000	0.000	0.000
30	O	1269	THR	0	-0.006	0.011	21.904	0.008	0.008	0.000	0.000	0.000	0.000
31	O	1270	GLU	-1	-0.787	-0.875	22.168	-0.145	-0.145	0.000	0.000	0.000	0.000
32	O	1271	GLU	-1	-0.861	-0.944	23.262	-0.205	-0.205	0.000	0.000	0.000	0.000
33	O	1272	VAL	0	-0.017	-0.005	25.954	0.017	0.017	0.000	0.000	0.000	0.000
34	O	1273	GLY	0	0.090	0.038	28.112	-0.008	-0.008	0.000	0.000	0.000	0.000
35	O	1274	HIS	0	0.036	0.027	31.766	-0.001	-0.001	0.000	0.000	0.000	0.000
36	O	1275	THR	0	0.014	-0.016	33.984	0.003	0.003	0.000	0.000	0.000	0.000
37	O	1276	ASP	-1	-0.813	-0.876	29.302	-0.049	-0.049	0.000	0.000	0.000	0.000
38	O	1277	LEU	0	0.010	0.006	30.403	0.005	0.005	0.000	0.000	0.000	0.000
39	O	1278	MET	0	-0.021	0.007	32.847	0.003	0.003	0.000	0.000	0.000	0.000
40	O	1279	ALA	0	0.006	0.000	32.923	0.005	0.005	0.000	0.000	0.000	0.000
41	O	1280	ALA	0	0.016	0.024	30.545	0.006	0.006	0.000	0.000	0.000	0.000
42	O	1281	TYR	0	0.015	-0.006	32.348	0.004	0.004	0.000	0.000	0.000	0.000
43	O	1282	VAL	0	-0.051	-0.028	35.459	0.004	0.004	0.000	0.000	0.000	0.000
44	O	1283	ASP	-1	-0.927	-0.959	33.123	0.009	0.009	0.000	0.000	0.000	0.000
45	O	1284	ASN	0	-0.095	-0.038	33.997	0.006	0.006	0.000	0.000	0.000	0.000
46	O	1285	SER	0	-0.005	0.021	29.127	0.004	0.004	0.000	0.000	0.000	0.000
47	O	1286	SER	0	0.037	-0.003	26.056	-0.011	-0.011	0.000	0.000	0.000	0.000
48	O	1287	LEU	0	-0.050	-0.029	25.469	0.005	0.005	0.000	0.000	0.000	0.000
49	O	1288	THR	0	0.013	0.008	18.821	-0.005	-0.005	0.000	0.000	0.000	0.000
50	O	1289	ILE	0	-0.013	-0.003	21.865	0.011	0.011	0.000	0.000	0.000	0.000
51	O	1290	LYS	1	0.825	0.918	17.607	0.089	0.089	0.000	0.000	0.000	0.000
52	O	1291	LYS	1	0.892	0.944	17.826	0.228	0.228	0.000	0.000	0.000	0.000
53	O	1292	PRO	0	-0.010	0.007	20.220	0.028	0.028	0.000	0.000	0.000	0.000
54	O	1293	ASN	0	0.043	0.022	23.273	-0.011	-0.011	0.000	0.000	0.000	0.000
55	O	1294	GLU	-1	-0.897	-0.955	26.810	-0.165	-0.165	0.000	0.000	0.000	0.000
56	O	1295	LEU	0	0.006	0.019	29.797	0.001	0.001	0.000	0.000	0.000	0.000
57	O	1296	SER	0	0.058	-0.001	25.435	-0.005	-0.005	0.000	0.000	0.000	0.000
58	O	1297	ARG	1	0.806	0.909	23.233	0.285	0.285	0.000	0.000	0.000	0.000
59	O	1298	VAL	0	0.009	0.016	27.488	-0.002	-0.002	0.000	0.000	0.000	0.000
60	O	1299	LEU	0	-0.019	-0.005	29.951	0.009	0.009	0.000	0.000	0.000	0.000
61	O	1300	GLY	0	-0.036	-0.002	27.410	0.008	0.008	0.000	0.000	0.000	0.000
62	O	1301	LEU	0	-0.040	-0.015	25.488	0.002	0.002	0.000	0.000	0.000	0.000
63	O	1302	LYS	1	0.950	0.983	19.725	0.148	0.148	0.000	0.000	0.000	0.000
64	O	1303	THR	0	-0.008	-0.005	19.869	0.024	0.024	0.000	0.000	0.000	0.000
65	O	1304	LEU	0	0.029	0.004	14.827	-0.041	-0.041	0.000	0.000	0.000	0.000
66	O	1305	ALA	0	-0.043	-0.016	14.680	-0.088	-0.088	0.000	0.000	0.000	0.000
67	O	1306	THR	0	0.004	-0.012	15.126	-0.088	-0.088	0.000	0.000	0.000	0.000
68	O	1307	HIS	0	0.003	0.016	15.912	-0.034	-0.034	0.000	0.000	0.000	0.000
69	O	1308	GLY	0	0.037	0.043	12.609	-0.006	-0.006	0.000	0.000	0.000	0.000
70	O	1309	LEU	0	0.061	0.005	9.839	0.083	0.083	0.000	0.000	0.000	0.000
71	O	1310	ALA	0	-0.033	-0.008	13.572	0.067	0.067	0.000	0.000	0.000	0.000
72	O	1311	ALA	0	-0.042	-0.016	16.651	0.027	0.027	0.000	0.000	0.000	0.000
73	O	1312	VAL	0	0.032	0.010	16.177	0.015	0.015	0.000	0.000	0.000	0.000
74	O	1313	ASN	0	-0.048	-0.026	19.034	0.001	0.001	0.000	0.000	0.000	0.000
75	O	1314	SER	0	0.017	0.025	21.085	-0.007	-0.007	0.000	0.000	0.000	0.000
76	O	1315	VAL	0	-0.038	0.005	23.147	-0.011	-0.011	0.000	0.000	0.000	0.000
77	O	1316	PRO	0	0.041	0.024	26.299	0.015	0.015	0.000	0.000	0.000	0.000
78	O	1317	TRP	0	0.078	0.034	29.082	-0.002	-0.002	0.000	0.000	0.000	0.000
79	O	1318	ASP	-1	-0.848	-0.919	32.167	-0.044	-0.044	0.000	0.000	0.000	0.000
80	O	1319	THR	0	-0.018	-0.005	30.859	0.001	0.001	0.000	0.000	0.000	0.000
81	O	1320	ILE	0	-0.005	0.013	29.412	-0.003	-0.003	0.000	0.000	0.000	0.000
82	O	1321	ALA	0	-0.025	-0.008	33.461	0.002	0.002	0.000	0.000	0.000	0.000
83	O	1322	ASN	0	0.002	-0.013	36.558	0.007	0.007	0.000	0.000	0.000	0.000
84	O	1323	TYR	0	0.023	0.014	35.151	-0.003	-0.003	0.000	0.000	0.000	0.000
85	O	1324	ALA	0	0.072	0.025	37.178	0.001	0.001	0.000	0.000	0.000	0.000
86	O	1325	LYS	1	0.842	0.926	38.924	0.036	0.036	0.000	0.000	0.000	0.000
87	O	1326	PRO	0	-0.001	-0.002	41.092	0.003	0.003	0.000	0.000	0.000	0.000
88	O	1327	PHE	0	-0.024	0.000	38.712	0.000	0.000	0.000	0.000	0.000	0.000
89	O	1328	LEU	0	-0.068	-0.025	41.387	0.003	0.003	0.000	0.000	0.000	0.000
90	O	1329	ASN	-1	-0.947	-0.944	45.174	-0.028	-0.028	0.000	0.000	0.000	0.000
91	O	1402	HOH	0	0.012	0.007	35.874	-0.001	-0.001	0.000	0.000	0.000	0.000
92	O	1404	HOH	0	-0.050	-0.049	16.073	-0.017	-0.017	0.000	0.000	0.000	0.000
93	O	1406	HOH	0	0.020	0.011	15.896	0.009	0.009	0.000	0.000	0.000	0.000
94	O	1407	HOH	0	-0.016	-0.016	21.129	-0.006	-0.006	0.000	0.000	0.000	0.000
95	O	1409	HOH	0	-0.006	-0.014	39.500	-0.002	-0.002	0.000	0.000	0.000	0.000
96	O	1410	HOH	0	0.018	0.009	40.231	0.001	0.001	0.000	0.000	0.000	0.000
97	O	1412	HOH	0	0.033	0.021	41.612	-0.002	-0.002	0.000	0.000	0.000	0.000
98	O	1413	HOH	0	-0.071	-0.055	28.435	0.003	0.003	0.000	0.000	0.000	0.000
99	O	1414	HOH	0	-0.025	-0.018	39.260	-0.001	-0.001	0.000	0.000	0.000	0.000
100	O	1415	HOH	0	0.012	-0.007	23.740	-0.008	-0.008	0.000	0.000	0.000	0.000
101	O	1416	HOH	0	-0.024	-0.022	21.300	0.009	0.009	0.000	0.000	0.000	0.000
102	O	1417	HOH	0	-0.006	-0.016	23.436	-0.008	-0.008	0.000	0.000	0.000	0.000
103	O	1418	HOH	0	0.002	-0.006	22.408	0.004	0.004	0.000	0.000	0.000	0.000
104	O	1419	HOH	0	-0.053	-0.042	30.104	-0.001	-0.001	0.000	0.000	0.000	0.000
105	O	1420	HOH	0	-0.041	-0.033	26.565	-0.008	-0.008	0.000	0.000	0.000	0.000
106	O	1422	HOH	0	0.005	-0.004	23.801	-0.013	-0.013	0.000	0.000	0.000	0.000
107	O	1423	HOH	0	-0.001	-0.011	34.781	0.002	0.002	0.000	0.000	0.000	0.000
108	O	1424	HOH	0	-0.045	-0.039	11.696	0.047	0.047	0.000	0.000	0.000	0.000
109	O	1425	HOH	0	-0.018	-0.026	31.450	-0.001	-0.001	0.000	0.000	0.000	0.000
110	O	1426	HOH	0	-0.009	-0.007	16.792	0.023	0.023	0.000	0.000	0.000	0.000
111	O	1427	HOH	0	-0.031	-0.028	45.554	0.001	0.001	0.000	0.000	0.000	0.000
112	O	1428	HOH	0	0.006	-0.008	22.897	0.004	0.004	0.000	0.000	0.000	0.000
113	O	1430	HOH	0	0.012	-0.001	20.982	0.012	0.012	0.000	0.000	0.000	0.000
114	O	1431	HOH	0	-0.023	-0.026	45.565	-0.001	-0.001	0.000	0.000	0.000	0.000
115	O	1432	HOH	0	-0.030	-0.029	29.277	0.003	0.003	0.000	0.000	0.000	0.000
116	O	1433	HOH	0	0.015	0.008	38.961	0.002	0.002	0.000	0.000	0.000	0.000
117	O	1434	HOH	0	-0.032	-0.029	23.712	0.009	0.009	0.000	0.000	0.000	0.000
118	O	1435	HOH	0	-0.045	-0.033	36.903	-0.001	-0.001	0.000	0.000	0.000	0.000
119	O	1436	HOH	0	-0.004	-0.004	15.674	0.040	0.040	0.000	0.000	0.000	0.000
120	O	1437	HOH	0	-0.021	-0.023	16.451	0.019	0.019	0.000	0.000	0.000	0.000
121	O	1438	HOH	0	0.007	0.002	33.745	-0.001	-0.001	0.000	0.000	0.000	0.000
122	O	1439	HOH	0	0.022	0.021	34.124	0.000	0.000	0.000	0.000	0.000	0.000
123	O	1440	HOH	0	0.002	0.002	23.530	0.007	0.007	0.000	0.000	0.000	0.000

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