FMO DATABASE

FMODB ID: M33ZZ

Calculation Name: 7T9W-K-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7T9W

Chain ID: K

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	126
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-641360.909032
FMO2-HF: Nuclear repulsion	604950.458463
FMO2-HF: Total energy	-36410.450569
FMO2-MP2: Total energy	-36516.427127

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(K:1240:GLN)

Summations of interaction energy for fragment #1(K: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.
-17.399	-13.833	0.751	-1.944	-2.374	-0.016

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.028

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	K	1242	ASP	-1	-0.789	-0.862	2.403	-18.768	-15.363	0.753	-1.940	-2.218	-0.016
4	K	1243	VAL	0	0.002	-0.008	4.736	1.652	1.794	-0.001	-0.004	-0.137	0.000
5	K	1244	LEU	0	0.003	-0.003	6.170	0.478	0.478	0.000	0.000	0.000	0.000
6	K	1245	GLU	-1	-0.932	-0.951	9.900	-0.999	-0.999	0.000	0.000	0.000	0.000
7	K	1246	CYS	0	-0.052	0.013	11.770	0.242	0.242	0.000	0.000	0.000	0.000
8	K	1247	ASN	0	0.064	0.018	15.070	0.020	0.020	0.000	0.000	0.000	0.000
9	K	1248	VAL	0	-0.015	0.000	15.924	0.104	0.104	0.000	0.000	0.000	0.000
10	K	1249	LYS	1	1.008	0.999	17.790	0.422	0.422	0.000	0.000	0.000	0.000
11	K	1250	THR	0	-0.004	-0.018	17.176	0.072	0.072	0.000	0.000	0.000	0.000
12	K	1251	THR	0	-0.006	-0.018	10.844	-0.093	-0.093	0.000	0.000	0.000	0.000
13	K	1252	GLU	-1	-0.861	-0.916	12.844	-0.667	-0.667	0.000	0.000	0.000	0.000
14	K	1253	VAL	0	0.024	0.013	9.340	-0.299	-0.299	0.000	0.000	0.000	0.000
15	K	1254	VAL	0	-0.031	-0.021	11.812	0.302	0.302	0.000	0.000	0.000	0.000
16	K	1255	GLY	0	0.048	0.026	12.286	-0.267	-0.267	0.000	0.000	0.000	0.000
17	K	1256	ASP	-1	-0.851	-0.946	8.503	-1.682	-1.682	0.000	0.000	0.000	0.000
18	K	1257	ILE	0	-0.064	-0.009	7.560	-0.991	-0.991	0.000	0.000	0.000	0.000
19	K	1258	ILE	0	-0.045	-0.029	6.236	0.793	0.793	0.000	0.000	0.000	0.000
20	K	1259	LEU	0	0.008	0.003	8.821	-0.277	-0.277	0.000	0.000	0.000	0.000
21	K	1260	LYS	1	0.916	0.948	9.900	1.070	1.070	0.000	0.000	0.000	0.000
22	K	1261	PRO	0	-0.004	0.012	11.817	-0.006	-0.006	0.000	0.000	0.000	0.000
23	K	1262	ALA	0	0.040	0.026	14.529	0.024	0.024	0.000	0.000	0.000	0.000
24	K	1263	ASN	0	-0.007	-0.006	16.403	0.033	0.033	0.000	0.000	0.000	0.000
25	K	1264	ASN	0	-0.021	-0.014	18.911	0.018	0.018	0.000	0.000	0.000	0.000
26	K	1265	SER	0	-0.014	-0.022	15.117	0.019	0.019	0.000	0.000	0.000	0.000
27	K	1266	LEU	0	-0.006	0.001	16.003	0.066	0.066	0.000	0.000	0.000	0.000
28	K	1267	LYS	1	0.943	0.957	18.627	0.482	0.482	0.000	0.000	0.000	0.000
29	K	1268	ILE	0	-0.031	-0.015	16.225	-0.031	-0.031	0.000	0.000	0.000	0.000
30	K	1269	THR	0	-0.006	0.014	20.097	0.051	0.051	0.000	0.000	0.000	0.000
31	K	1270	GLU	-1	-0.836	-0.920	20.601	-0.746	-0.746	0.000	0.000	0.000	0.000
32	K	1271	GLU	-1	-0.877	-0.929	22.613	-0.457	-0.457	0.000	0.000	0.000	0.000
33	K	1272	VAL	0	-0.022	-0.003	25.208	0.025	0.025	0.000	0.000	0.000	0.000
34	K	1273	GLY	0	0.047	0.010	26.954	0.023	0.023	0.000	0.000	0.000	0.000
35	K	1274	HIS	0	0.023	0.034	30.627	-0.023	-0.023	0.000	0.000	0.000	0.000
36	K	1275	THR	0	0.018	-0.005	32.434	0.004	0.004	0.000	0.000	0.000	0.000
37	K	1276	ASP	-1	-0.826	-0.908	27.286	-0.444	-0.444	0.000	0.000	0.000	0.000
38	K	1277	LEU	0	0.007	0.003	28.746	-0.019	-0.019	0.000	0.000	0.000	0.000
39	K	1278	MET	0	-0.028	0.013	30.956	0.000	0.000	0.000	0.000	0.000	0.000
40	K	1279	ALA	0	0.010	0.000	30.903	0.009	0.009	0.000	0.000	0.000	0.000
41	K	1280	ALA	0	-0.010	0.011	28.308	-0.001	-0.001	0.000	0.000	0.000	0.000
42	K	1281	TYR	0	0.004	-0.004	29.990	0.000	0.000	0.000	0.000	0.000	0.000
43	K	1282	VAL	0	-0.032	-0.016	33.070	0.011	0.011	0.000	0.000	0.000	0.000
44	K	1283	ASP	-1	-0.860	-0.916	30.743	-0.305	-0.305	0.000	0.000	0.000	0.000
45	K	1284	ASN	0	-0.087	-0.031	31.125	-0.019	-0.019	0.000	0.000	0.000	0.000
46	K	1285	SER	0	0.005	0.011	26.281	-0.008	-0.008	0.000	0.000	0.000	0.000
47	K	1286	SER	0	-0.003	-0.022	23.304	-0.014	-0.014	0.000	0.000	0.000	0.000
48	K	1287	LEU	0	-0.014	-0.015	23.286	0.007	0.007	0.000	0.000	0.000	0.000
49	K	1288	THR	0	0.048	0.025	16.603	-0.082	-0.082	0.000	0.000	0.000	0.000
50	K	1289	ILE	0	-0.009	0.001	19.856	0.009	0.009	0.000	0.000	0.000	0.000
51	K	1290	LYS	1	0.794	0.888	16.789	0.700	0.700	0.000	0.000	0.000	0.000
52	K	1291	LYS	1	0.904	0.959	17.783	0.681	0.681	0.000	0.000	0.000	0.000
53	K	1292	PRO	0	-0.008	0.018	20.678	0.037	0.037	0.000	0.000	0.000	0.000
54	K	1293	ASN	0	0.019	-0.003	23.509	0.016	0.016	0.000	0.000	0.000	0.000
55	K	1294	GLU	-1	-0.833	-0.899	27.242	-0.299	-0.299	0.000	0.000	0.000	0.000
56	K	1295	LEU	0	0.022	0.019	29.927	0.003	0.003	0.000	0.000	0.000	0.000
57	K	1296	SER	0	-0.007	-0.012	24.836	-0.024	-0.024	0.000	0.000	0.000	0.000
58	K	1297	ARG	1	0.880	0.924	23.592	0.459	0.459	0.000	0.000	0.000	0.000
59	K	1298	VAL	0	-0.019	0.005	27.558	0.004	0.004	0.000	0.000	0.000	0.000
60	K	1299	LEU	0	-0.023	-0.009	28.794	0.012	0.012	0.000	0.000	0.000	0.000
61	K	1300	GLY	0	-0.002	0.021	27.362	-0.008	-0.008	0.000	0.000	0.000	0.000
62	K	1301	LEU	0	-0.048	0.007	23.813	-0.026	-0.026	0.000	0.000	0.000	0.000
63	K	1302	LYS	1	0.876	0.935	18.671	0.829	0.829	0.000	0.000	0.000	0.000
64	K	1303	THR	0	0.012	0.012	19.185	0.025	0.025	0.000	0.000	0.000	0.000
65	K	1304	LEU	0	0.029	0.002	13.519	-0.070	-0.070	0.000	0.000	0.000	0.000
66	K	1305	ALA	0	-0.048	-0.020	14.401	-0.176	-0.176	0.000	0.000	0.000	0.000
67	K	1306	THR	0	-0.019	-0.024	15.866	0.041	0.041	0.000	0.000	0.000	0.000
68	K	1307	HIS	0	0.008	0.022	15.653	0.008	0.008	0.000	0.000	0.000	0.000
69	K	1308	GLY	0	0.038	0.028	11.892	-0.158	-0.158	0.000	0.000	0.000	0.000
70	K	1309	LEU	0	0.060	-0.003	8.450	0.299	0.299	0.000	0.000	0.000	0.000
71	K	1310	ALA	0	0.003	0.021	11.843	0.238	0.238	0.000	0.000	0.000	0.000
72	K	1311	ALA	0	-0.035	-0.010	15.152	0.205	0.205	0.000	0.000	0.000	0.000
73	K	1312	VAL	0	0.025	0.002	13.562	0.131	0.131	0.000	0.000	0.000	0.000
74	K	1313	ASN	0	-0.026	-0.021	16.686	0.023	0.023	0.000	0.000	0.000	0.000
75	K	1314	SER	0	-0.019	0.017	19.185	0.067	0.067	0.000	0.000	0.000	0.000
76	K	1315	VAL	0	-0.018	0.007	21.087	0.048	0.048	0.000	0.000	0.000	0.000
77	K	1316	PRO	0	0.039	0.032	24.533	0.011	0.011	0.000	0.000	0.000	0.000
78	K	1317	TRP	0	0.109	0.040	26.994	0.019	0.019	0.000	0.000	0.000	0.000
79	K	1318	ASP	-1	-0.851	-0.927	30.006	-0.309	-0.309	0.000	0.000	0.000	0.000
80	K	1319	THR	0	0.007	0.006	28.899	0.010	0.010	0.000	0.000	0.000	0.000
81	K	1320	ILE	0	0.006	0.015	27.223	0.015	0.015	0.000	0.000	0.000	0.000
82	K	1321	ALA	0	0.035	0.017	31.485	0.022	0.022	0.000	0.000	0.000	0.000
83	K	1322	ASN	0	-0.067	-0.037	34.733	0.034	0.034	0.000	0.000	0.000	0.000
84	K	1323	TYR	0	-0.002	-0.010	33.633	0.012	0.012	0.000	0.000	0.000	0.000
85	K	1324	ALA	0	0.046	0.017	35.141	0.012	0.012	0.000	0.000	0.000	0.000
86	K	1325	LYS	1	0.884	0.933	36.975	0.271	0.271	0.000	0.000	0.000	0.000
87	K	1326	PRO	0	-0.032	-0.010	39.288	0.011	0.011	0.000	0.000	0.000	0.000
88	K	1327	PHE	0	-0.025	-0.013	37.592	0.009	0.009	0.000	0.000	0.000	0.000
89	K	1328	LEU	-1	-0.908	-0.897	39.661	-0.183	-0.183	0.000	0.000	0.000	0.000
90	K	1401	HOH	0	-0.062	-0.040	7.072	0.488	0.488	0.000	0.000	0.000	0.000
91	K	1402	HOH	0	-0.009	-0.018	23.870	-0.025	-0.025	0.000	0.000	0.000	0.000
92	K	1403	HOH	0	0.016	-0.011	24.216	0.000	0.000	0.000	0.000	0.000	0.000
93	K	1404	HOH	0	0.007	-0.004	39.655	-0.005	-0.005	0.000	0.000	0.000	0.000
94	K	1405	HOH	0	0.020	0.017	36.437	0.006	0.006	0.000	0.000	0.000	0.000
95	K	1406	HOH	0	-0.011	-0.011	41.508	-0.004	-0.004	0.000	0.000	0.000	0.000
96	K	1407	HOH	0	0.019	-0.002	21.855	0.001	0.001	0.000	0.000	0.000	0.000
97	K	1408	HOH	0	-0.017	-0.015	35.450	-0.002	-0.002	0.000	0.000	0.000	0.000
98	K	1409	HOH	0	-0.036	-0.044	31.658	-0.010	-0.010	0.000	0.000	0.000	0.000
99	K	1410	HOH	0	-0.023	-0.019	19.602	0.024	0.024	0.000	0.000	0.000	0.000
100	K	1411	HOH	0	-0.027	-0.031	28.402	0.003	0.003	0.000	0.000	0.000	0.000
101	K	1412	HOH	0	-0.009	-0.013	21.375	0.023	0.023	0.000	0.000	0.000	0.000
102	K	1413	HOH	0	-0.007	-0.014	25.795	-0.019	-0.019	0.000	0.000	0.000	0.000
103	K	1414	HOH	0	-0.029	-0.032	5.081	-0.640	-0.621	-0.001	0.000	-0.019	0.000
104	K	1415	HOH	0	-0.078	-0.061	44.821	0.003	0.003	0.000	0.000	0.000	0.000
105	K	1416	HOH	0	0.013	0.007	32.060	0.005	0.005	0.000	0.000	0.000	0.000
106	K	1417	HOH	0	-0.040	-0.030	17.850	0.025	0.025	0.000	0.000	0.000	0.000
107	K	1418	HOH	0	-0.026	-0.018	37.396	0.005	0.005	0.000	0.000	0.000	0.000
108	K	1419	HOH	0	0.006	0.004	23.636	-0.008	-0.008	0.000	0.000	0.000	0.000
109	K	1420	HOH	0	-0.023	-0.026	32.207	-0.005	-0.005	0.000	0.000	0.000	0.000
110	K	1421	HOH	0	-0.027	-0.018	36.501	0.002	0.002	0.000	0.000	0.000	0.000
111	K	1422	HOH	0	-0.035	-0.028	38.321	0.000	0.000	0.000	0.000	0.000	0.000
112	K	1423	HOH	0	0.018	0.015	33.753	-0.005	-0.005	0.000	0.000	0.000	0.000
113	K	1424	HOH	0	0.005	-0.001	22.721	0.011	0.011	0.000	0.000	0.000	0.000
114	K	1425	HOH	0	-0.013	-0.012	29.081	-0.015	-0.015	0.000	0.000	0.000	0.000
115	K	1426	HOH	0	-0.018	-0.017	33.724	0.007	0.007	0.000	0.000	0.000	0.000
116	K	1427	HOH	0	-0.009	-0.004	32.965	-0.001	-0.001	0.000	0.000	0.000	0.000
117	K	1428	HOH	0	0.021	0.011	32.583	-0.001	-0.001	0.000	0.000	0.000	0.000
118	K	1429	HOH	0	0.019	0.015	22.400	-0.029	-0.029	0.000	0.000	0.000	0.000
119	K	1430	HOH	0	-0.019	-0.012	28.386	-0.007	-0.007	0.000	0.000	0.000	0.000
120	K	1431	HOH	0	-0.069	-0.043	27.656	0.004	0.004	0.000	0.000	0.000	0.000
121	K	1432	HOH	0	-0.024	-0.021	33.084	-0.002	-0.002	0.000	0.000	0.000	0.000
122	K	1433	HOH	0	0.020	0.006	22.612	0.020	0.020	0.000	0.000	0.000	0.000
123	K	1434	HOH	0	-0.050	-0.028	30.987	-0.003	-0.003	0.000	0.000	0.000	0.000
124	K	1435	HOH	0	-0.054	-0.036	34.189	0.005	0.005	0.000	0.000	0.000	0.000
125	K	1436	HOH	0	-0.005	-0.001	36.812	0.003	0.003	0.000	0.000	0.000	0.000
126	K	1437	HOH	0	0.036	0.027	30.414	0.010	0.010	0.000	0.000	0.000	0.000

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