FMO DATABASE

FMODB ID: 222GR

Calculation Name: 7T9W-B-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7T9W

Chain ID: B

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	147
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-705006.301747
FMO2-HF: Nuclear repulsion	666090.849951
FMO2-HF: Total energy	-38915.451796
FMO2-MP2: Total energy	-39028.275526

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:1238:THR)

Summations of interaction energy for fragment #1(B:1238:THR)

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.
-1.368	-0.152	-0.011	-0.462	-0.743	0.002

Interaction energy analysis for fragmet #1(B:1238:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.023

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

Sort

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	1240	GLN	0	0.000	0.007	3.800	-1.586	-0.370	-0.011	-0.462	-0.743	0.002
4	B	1241	LYS	1	0.811	0.905	6.586	-1.416	-1.416	0.000	0.000	0.000	0.000
5	B	1242	ASP	-1	-0.822	-0.893	9.480	0.148	0.148	0.000	0.000	0.000	0.000
6	B	1243	VAL	0	-0.008	-0.010	13.005	0.080	0.080	0.000	0.000	0.000	0.000
7	B	1244	LEU	0	0.027	0.011	15.213	-0.037	-0.037	0.000	0.000	0.000	0.000
8	B	1245	GLU	-1	-0.801	-0.863	18.909	0.029	0.029	0.000	0.000	0.000	0.000
9	B	1246	CYS	0	-0.013	0.013	21.281	0.000	0.000	0.000	0.000	0.000	0.000
10	B	1247	ASN	0	0.022	0.010	23.985	0.007	0.007	0.000	0.000	0.000	0.000
11	B	1248	VAL	0	0.048	0.042	21.243	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	1249	LYS	1	0.957	0.966	24.740	-0.114	-0.114	0.000	0.000	0.000	0.000
13	B	1250	THR	0	-0.024	-0.011	21.684	-0.007	-0.007	0.000	0.000	0.000	0.000
14	B	1251	THR	0	0.038	0.006	15.546	-0.014	-0.014	0.000	0.000	0.000	0.000
15	B	1252	GLU	-1	-0.827	-0.863	17.988	0.336	0.336	0.000	0.000	0.000	0.000
16	B	1253	VAL	0	-0.008	0.005	12.619	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	1254	VAL	0	-0.023	-0.009	15.503	-0.031	-0.031	0.000	0.000	0.000	0.000
18	B	1255	GLY	0	0.042	0.025	15.832	-0.019	-0.019	0.000	0.000	0.000	0.000
19	B	1256	ASP	-1	-0.857	-0.934	11.145	1.463	1.463	0.000	0.000	0.000	0.000
20	B	1257	ILE	0	-0.031	-0.005	12.067	0.031	0.031	0.000	0.000	0.000	0.000
21	B	1258	ILE	0	-0.018	-0.014	10.353	0.060	0.060	0.000	0.000	0.000	0.000
22	B	1259	LEU	0	0.002	-0.006	14.707	-0.086	-0.086	0.000	0.000	0.000	0.000
23	B	1260	LYS	1	0.842	0.908	17.012	-0.005	-0.005	0.000	0.000	0.000	0.000
24	B	1261	PRO	0	-0.016	0.002	18.847	-0.019	-0.019	0.000	0.000	0.000	0.000
25	B	1262	ALA	0	0.036	0.033	22.355	-0.022	-0.022	0.000	0.000	0.000	0.000
26	B	1263	ASN	0	0.007	-0.005	24.633	0.019	0.019	0.000	0.000	0.000	0.000
27	B	1264	ASN	0	-0.032	-0.021	28.402	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	1265	SER	0	0.015	0.018	24.696	-0.010	-0.010	0.000	0.000	0.000	0.000
29	B	1266	LEU	0	0.006	0.007	23.987	0.001	0.001	0.000	0.000	0.000	0.000
30	B	1267	LYS	1	0.923	0.941	27.053	-0.065	-0.065	0.000	0.000	0.000	0.000
31	B	1268	ILE	0	-0.009	0.008	23.957	0.003	0.003	0.000	0.000	0.000	0.000
32	B	1269	THR	0	-0.011	0.005	27.312	-0.010	-0.010	0.000	0.000	0.000	0.000
33	B	1270	GLU	-1	-0.812	-0.894	25.849	0.272	0.272	0.000	0.000	0.000	0.000
34	B	1271	GLU	-1	-0.817	-0.882	27.406	0.246	0.246	0.000	0.000	0.000	0.000
35	B	1272	VAL	0	-0.003	0.012	30.021	-0.015	-0.015	0.000	0.000	0.000	0.000
36	B	1273	GLY	0	0.080	0.031	32.607	0.004	0.004	0.000	0.000	0.000	0.000
37	B	1274	HIS	0	0.042	0.042	36.242	0.001	0.001	0.000	0.000	0.000	0.000
38	B	1275	THR	0	0.000	-0.018	39.252	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	1276	ASP	-1	-0.807	-0.840	34.617	0.125	0.125	0.000	0.000	0.000	0.000
40	B	1277	LEU	0	0.020	0.008	35.122	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	1278	MET	0	-0.014	0.007	38.036	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	1279	ALA	0	0.013	0.003	38.804	-0.005	-0.005	0.000	0.000	0.000	0.000
43	B	1280	ALA	0	0.002	0.001	36.252	-0.004	-0.004	0.000	0.000	0.000	0.000
44	B	1281	TYR	0	-0.017	-0.010	38.155	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	1282	VAL	0	-0.055	-0.029	41.149	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	1283	ASP	-1	-0.856	-0.901	39.660	0.057	0.057	0.000	0.000	0.000	0.000
47	B	1284	ASN	0	-0.126	-0.049	40.258	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	1285	SER	0	0.034	0.022	35.423	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	1286	SER	0	-0.014	-0.023	31.995	0.007	0.007	0.000	0.000	0.000	0.000
50	B	1287	LEU	0	-0.025	-0.017	31.263	0.000	0.000	0.000	0.000	0.000	0.000
51	B	1288	THR	0	0.010	0.001	24.768	0.004	0.004	0.000	0.000	0.000	0.000
52	B	1289	ILE	0	-0.006	0.003	26.975	0.003	0.003	0.000	0.000	0.000	0.000
53	B	1290	LYS	1	0.805	0.890	22.353	-0.256	-0.256	0.000	0.000	0.000	0.000
54	B	1291	LYS	1	0.863	0.915	22.717	-0.267	-0.267	0.000	0.000	0.000	0.000
55	B	1292	PRO	0	0.006	0.028	23.857	-0.027	-0.027	0.000	0.000	0.000	0.000
56	B	1293	ASN	0	-0.007	-0.013	26.959	0.006	0.006	0.000	0.000	0.000	0.000
57	B	1294	GLU	-1	-0.821	-0.914	30.331	0.157	0.157	0.000	0.000	0.000	0.000
58	B	1295	LEU	0	0.002	0.015	33.201	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	1296	SER	0	0.006	-0.008	29.485	0.003	0.003	0.000	0.000	0.000	0.000
60	B	1297	ARG	1	0.864	0.924	25.098	-0.279	-0.279	0.000	0.000	0.000	0.000
61	B	1298	VAL	0	-0.032	-0.003	30.892	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	1299	LEU	0	-0.019	-0.006	33.976	-0.009	-0.009	0.000	0.000	0.000	0.000
63	B	1300	GLY	0	-0.004	0.004	30.908	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	1301	LEU	0	-0.054	-0.023	29.707	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	1302	LYS	1	0.858	0.932	24.117	-0.149	-0.149	0.000	0.000	0.000	0.000
66	B	1303	THR	0	0.020	-0.004	23.661	-0.008	-0.008	0.000	0.000	0.000	0.000
67	B	1304	LEU	0	0.014	0.002	20.076	0.024	0.024	0.000	0.000	0.000	0.000
68	B	1305	ALA	0	-0.028	-0.019	18.847	0.053	0.053	0.000	0.000	0.000	0.000
69	B	1306	THR	0	-0.036	-0.034	18.717	0.050	0.050	0.000	0.000	0.000	0.000
70	B	1307	HIS	0	0.002	0.021	19.771	0.013	0.013	0.000	0.000	0.000	0.000
71	B	1308	GLY	0	0.050	0.044	17.374	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	1309	LEU	0	0.048	0.000	16.791	-0.041	-0.041	0.000	0.000	0.000	0.000
73	B	1310	ALA	0	0.001	0.017	19.409	-0.039	-0.039	0.000	0.000	0.000	0.000
74	B	1311	ALA	0	-0.031	-0.018	21.933	-0.025	-0.025	0.000	0.000	0.000	0.000
75	B	1312	VAL	0	0.017	0.003	21.832	-0.009	-0.009	0.000	0.000	0.000	0.000
76	B	1313	ASN	0	-0.031	-0.017	24.582	-0.006	-0.006	0.000	0.000	0.000	0.000
77	B	1314	SER	0	-0.013	0.029	26.340	-0.009	-0.009	0.000	0.000	0.000	0.000
78	B	1315	VAL	0	-0.022	0.010	28.441	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	1316	PRO	0	0.049	0.033	31.460	-0.010	-0.010	0.000	0.000	0.000	0.000
80	B	1317	TRP	0	0.071	0.032	34.099	0.000	0.000	0.000	0.000	0.000	0.000
81	B	1318	ASP	-1	-0.784	-0.882	37.243	0.085	0.085	0.000	0.000	0.000	0.000
82	B	1319	THR	0	-0.015	0.000	34.998	0.002	0.002	0.000	0.000	0.000	0.000
83	B	1320	ILE	0	0.009	0.023	34.856	0.002	0.002	0.000	0.000	0.000	0.000
84	B	1321	ALA	0	0.027	0.013	38.546	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	1322	ASN	0	-0.059	-0.043	41.095	-0.006	-0.006	0.000	0.000	0.000	0.000
86	B	1323	TYR	0	-0.004	-0.005	39.647	0.002	0.002	0.000	0.000	0.000	0.000
87	B	1324	ALA	0	0.047	-0.002	41.722	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	1325	LYS	1	0.915	0.961	43.697	-0.066	-0.066	0.000	0.000	0.000	0.000
89	B	1326	PRO	0	-0.038	-0.020	45.607	-0.003	-0.003	0.000	0.000	0.000	0.000
90	B	1327	PHE	0	-0.031	-0.016	43.352	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	1328	LEU	0	-0.066	-0.026	46.884	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	1329	ASN	-1	-0.971	-0.965	50.268	0.047	0.047	0.000	0.000	0.000	0.000
93	B	1501	HOH	0	-0.030	-0.035	36.382	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	1502	HOH	0	-0.004	-0.017	19.126	0.019	0.019	0.000	0.000	0.000	0.000
95	B	1504	HOH	0	0.033	0.007	28.131	0.004	0.004	0.000	0.000	0.000	0.000
96	B	1505	HOH	0	0.005	-0.006	35.001	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	1506	HOH	0	-0.042	-0.041	33.530	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	1508	HOH	0	-0.018	-0.018	26.382	-0.006	-0.006	0.000	0.000	0.000	0.000
99	B	1510	HOH	0	-0.033	-0.011	25.903	-0.005	-0.005	0.000	0.000	0.000	0.000
100	B	1511	HOH	0	0.016	0.009	39.984	0.003	0.003	0.000	0.000	0.000	0.000
101	B	1512	HOH	0	-0.011	-0.014	18.084	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	1513	HOH	0	-0.005	-0.014	26.889	0.006	0.006	0.000	0.000	0.000	0.000
103	B	1514	HOH	0	0.015	0.005	17.547	0.024	0.024	0.000	0.000	0.000	0.000
104	B	1515	HOH	0	-0.005	-0.011	29.817	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	1516	HOH	0	0.058	0.036	32.652	0.005	0.005	0.000	0.000	0.000	0.000
106	B	1517	HOH	0	-0.039	-0.039	31.831	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	1518	HOH	0	-0.027	-0.024	27.777	0.006	0.006	0.000	0.000	0.000	0.000
108	B	1519	HOH	0	-0.041	-0.032	26.058	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	1520	HOH	0	-0.028	-0.031	22.308	0.001	0.001	0.000	0.000	0.000	0.000
110	B	1521	HOH	0	0.006	-0.003	22.651	-0.010	-0.010	0.000	0.000	0.000	0.000
111	B	1522	HOH	0	-0.053	-0.040	30.736	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	1523	HOH	0	-0.023	-0.017	30.752	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	1524	HOH	0	-0.001	-0.001	34.734	0.004	0.004	0.000	0.000	0.000	0.000
114	B	1525	HOH	0	-0.002	-0.005	27.595	0.007	0.007	0.000	0.000	0.000	0.000
115	B	1527	HOH	0	-0.049	-0.038	33.484	0.002	0.002	0.000	0.000	0.000	0.000
116	B	1528	HOH	0	0.014	-0.008	28.614	-0.006	-0.006	0.000	0.000	0.000	0.000
117	B	1529	HOH	0	0.002	-0.003	23.294	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	1530	HOH	0	-0.018	-0.022	27.225	0.010	0.010	0.000	0.000	0.000	0.000
119	B	1532	HOH	0	-0.014	-0.009	21.797	-0.008	-0.008	0.000	0.000	0.000	0.000
120	B	1534	HOH	0	0.018	0.010	29.611	0.004	0.004	0.000	0.000	0.000	0.000
121	B	1536	HOH	0	-0.079	-0.056	37.720	0.001	0.001	0.000	0.000	0.000	0.000
122	B	1537	HOH	0	0.021	0.006	31.286	0.006	0.006	0.000	0.000	0.000	0.000
123	B	1538	HOH	0	0.004	-0.005	25.653	0.002	0.002	0.000	0.000	0.000	0.000
124	B	1540	HOH	0	-0.031	-0.019	40.248	0.000	0.000	0.000	0.000	0.000	0.000
125	B	1541	HOH	0	-0.003	-0.003	33.514	0.000	0.000	0.000	0.000	0.000	0.000
126	B	1542	HOH	0	0.017	0.009	37.711	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	1544	HOH	0	-0.075	-0.049	37.841	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	1545	HOH	0	-0.044	-0.031	36.454	0.002	0.002	0.000	0.000	0.000	0.000
129	B	1546	HOH	0	-0.029	-0.040	36.847	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	1547	HOH	0	0.042	0.024	38.121	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	1549	HOH	0	0.006	0.003	38.957	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	1550	HOH	0	0.014	0.009	30.416	0.007	0.007	0.000	0.000	0.000	0.000
133	B	1551	HOH	0	0.032	0.022	28.374	0.007	0.007	0.000	0.000	0.000	0.000
134	B	1553	HOH	0	-0.020	-0.016	34.941	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	1554	HOH	0	0.039	0.025	36.056	0.002	0.002	0.000	0.000	0.000	0.000
136	B	1555	HOH	0	-0.001	-0.008	21.754	-0.009	-0.009	0.000	0.000	0.000	0.000
137	B	1558	HOH	0	-0.024	-0.015	41.593	0.002	0.002	0.000	0.000	0.000	0.000
138	B	1559	HOH	0	-0.026	-0.020	25.501	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	1560	HOH	0	-0.051	-0.033	33.756	0.001	0.001	0.000	0.000	0.000	0.000
140	B	1561	HOH	0	-0.010	-0.009	27.661	0.001	0.001	0.000	0.000	0.000	0.000
141	B	1562	HOH	0	0.024	0.016	29.797	0.002	0.002	0.000	0.000	0.000	0.000
142	B	1563	HOH	0	0.029	0.016	42.188	0.000	0.000	0.000	0.000	0.000	0.000
143	B	1564	HOH	0	-0.065	-0.041	12.968	-0.012	-0.012	0.000	0.000	0.000	0.000
144	B	1565	HOH	0	0.005	0.001	45.759	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	1566	HOH	0	-0.023	-0.018	30.153	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	1568	HOH	0	-0.003	-0.001	34.358	0.000	0.000	0.000	0.000	0.000	0.000
147	B	1569	HOH	0	0.000	0.000	33.700	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1238:THR)