FMO DATABASE

FMODB ID: G65N1

Calculation Name: 5WX8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WX8

Chain ID: A

ChEMBL ID:

UniProt ID: Q77Z83

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	165
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1519292.266467
FMO2-HF: Nuclear repulsion	1451874.021315
FMO2-HF: Total energy	-67418.245151
FMO2-MP2: Total energy	-67611.67079

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(A:1334:LYS)

Summations of interaction energy for fragment #1(A:1334:LYS)

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.
-15.365	-12.999	23.204	-13.065	-12.504	-0.139

Interaction energy analysis for fragmet #1(A:1334:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.902

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	A	1336	LEU	0	0.007	0.020	3.286	-0.425	2.151	0.035	-1.152	-1.459	0.004
4	A	1337	LYS	1	0.940	0.958	3.172	37.616	38.748	0.095	-0.232	-0.995	0.000
5	A	1338	GLU	-1	-0.790	-0.879	1.727	-137.894	-139.375	23.075	-11.669	-9.924	-0.143
6	A	1339	ALA	0	0.061	0.039	4.947	5.663	5.802	-0.001	-0.012	-0.126	0.000
7	A	1340	VAL	0	-0.026	-0.018	7.956	3.301	3.301	0.000	0.000	0.000	0.000
8	A	1341	TYR	0	-0.033	-0.011	6.870	2.706	2.706	0.000	0.000	0.000	0.000
9	A	1342	ASP	-1	-0.855	-0.940	8.714	-33.266	-33.266	0.000	0.000	0.000	0.000
10	A	1343	ILE	0	-0.083	-0.038	10.508	2.514	2.514	0.000	0.000	0.000	0.000
11	A	1344	CYS	0	-0.076	-0.041	12.459	2.021	2.021	0.000	0.000	0.000	0.000
12	A	1345	CYS	0	-0.013	0.025	11.976	1.654	1.654	0.000	0.000	0.000	0.000
13	A	1346	ASN	0	0.064	0.030	13.805	1.177	1.177	0.000	0.000	0.000	0.000
14	A	1347	GLY	0	0.033	0.007	16.935	1.267	1.267	0.000	0.000	0.000	0.000
15	A	1348	LEU	0	-0.074	-0.050	18.573	0.907	0.907	0.000	0.000	0.000	0.000
16	A	1349	SER	0	0.027	0.005	17.901	-0.852	-0.852	0.000	0.000	0.000	0.000
17	A	1350	ASN	0	-0.039	-0.026	19.197	-0.511	-0.511	0.000	0.000	0.000	0.000
18	A	1351	ASN	0	0.002	0.016	19.689	0.122	0.122	0.000	0.000	0.000	0.000
19	A	1352	ALA	0	0.000	0.020	16.293	-0.512	-0.512	0.000	0.000	0.000	0.000
20	A	1353	ALA	0	-0.018	-0.015	16.850	0.998	0.998	0.000	0.000	0.000	0.000
21	A	1354	ILE	0	-0.021	-0.013	13.117	-1.414	-1.414	0.000	0.000	0.000	0.000
22	A	1355	ILE	0	0.006	0.007	14.533	1.025	1.025	0.000	0.000	0.000	0.000
23	A	1356	MET	0	-0.016	-0.009	14.065	-0.875	-0.875	0.000	0.000	0.000	0.000
24	A	1357	TYR	0	0.023	0.017	15.491	0.472	0.472	0.000	0.000	0.000	0.000
25	A	1358	PHE	0	0.011	-0.014	16.807	-0.354	-0.354	0.000	0.000	0.000	0.000
26	A	1359	THR	0	0.018	0.013	18.704	0.494	0.494	0.000	0.000	0.000	0.000
27	A	1360	ARG	1	0.916	0.944	21.250	9.202	9.202	0.000	0.000	0.000	0.000
28	A	1361	SER	0	0.032	-0.006	23.257	0.074	0.074	0.000	0.000	0.000	0.000
29	A	1362	LYS	1	0.988	0.999	25.272	8.889	8.889	0.000	0.000	0.000	0.000
30	A	1363	LYS	1	0.813	0.890	19.488	12.085	12.085	0.000	0.000	0.000	0.000
31	A	1364	VAL	0	0.023	0.027	21.145	-0.086	-0.086	0.000	0.000	0.000	0.000
32	A	1365	ALA	0	0.005	-0.009	23.595	-0.187	-0.187	0.000	0.000	0.000	0.000
33	A	1366	GLN	0	0.047	0.029	26.155	0.093	0.093	0.000	0.000	0.000	0.000
34	A	1367	ILE	0	0.009	0.003	19.282	-0.070	-0.070	0.000	0.000	0.000	0.000
35	A	1368	ILE	0	0.006	0.006	21.968	-0.158	-0.158	0.000	0.000	0.000	0.000
36	A	1369	LYS	1	0.991	1.009	23.094	9.266	9.266	0.000	0.000	0.000	0.000
37	A	1370	ILE	0	-0.051	-0.038	22.264	0.052	0.052	0.000	0.000	0.000	0.000
38	A	1371	MET	0	0.010	0.012	16.275	-0.222	-0.222	0.000	0.000	0.000	0.000
39	A	1372	GLN	0	0.006	0.007	21.324	0.009	0.009	0.000	0.000	0.000	0.000
40	A	1373	LYS	1	0.893	0.955	23.693	10.747	10.747	0.000	0.000	0.000	0.000
41	A	1374	GLU	-1	-0.914	-0.947	19.557	-12.633	-12.633	0.000	0.000	0.000	0.000
42	A	1375	LEU	0	-0.019	-0.023	17.740	-0.260	-0.260	0.000	0.000	0.000	0.000
43	A	1376	MET	0	-0.012	0.003	21.467	-0.172	-0.172	0.000	0.000	0.000	0.000
44	A	1377	ILE	0	-0.026	0.004	23.851	0.340	0.340	0.000	0.000	0.000	0.000
45	A	1378	ARG	1	0.878	0.950	20.919	12.507	12.507	0.000	0.000	0.000	0.000
46	A	1379	PRO	0	0.069	0.031	24.209	0.069	0.069	0.000	0.000	0.000	0.000
47	A	1380	ASN	0	-0.014	-0.030	23.522	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	1381	ILE	0	-0.033	0.001	19.911	-0.445	-0.445	0.000	0.000	0.000	0.000
49	A	1382	THR	0	-0.008	-0.002	22.904	0.704	0.704	0.000	0.000	0.000	0.000
50	A	1383	VAL	0	-0.014	-0.020	21.613	-0.606	-0.606	0.000	0.000	0.000	0.000
51	A	1384	SER	0	0.002	0.010	23.211	0.264	0.264	0.000	0.000	0.000	0.000
52	A	1385	GLU	-1	-0.879	-0.946	24.817	-9.213	-9.213	0.000	0.000	0.000	0.000
53	A	1386	ALA	0	-0.029	-0.014	24.401	-0.331	-0.331	0.000	0.000	0.000	0.000
54	A	1387	PHE	0	0.014	0.015	22.980	0.363	0.363	0.000	0.000	0.000	0.000
55	A	1388	LYS	1	0.847	0.914	25.307	9.267	9.267	0.000	0.000	0.000	0.000
56	A	1389	MET	0	0.030	0.018	23.204	-0.135	-0.135	0.000	0.000	0.000	0.000
57	A	1390	ASN	0	0.037	0.015	27.524	0.148	0.148	0.000	0.000	0.000	0.000
58	A	1391	HIS	0	-0.032	-0.013	27.474	-0.160	-0.160	0.000	0.000	0.000	0.000
59	A	1392	ALA	0	0.082	0.046	29.578	0.277	0.277	0.000	0.000	0.000	0.000
60	A	1393	PRO	0	-0.014	-0.007	30.624	-0.289	-0.289	0.000	0.000	0.000	0.000
61	A	1394	PRO	0	-0.026	-0.012	28.789	-0.140	-0.140	0.000	0.000	0.000	0.000
62	A	1395	LYS	1	0.894	0.947	30.156	8.930	8.930	0.000	0.000	0.000	0.000
63	A	1396	TYR	0	-0.026	-0.002	27.953	-0.417	-0.417	0.000	0.000	0.000	0.000
64	A	1397	TYR	0	-0.014	-0.008	30.709	0.178	0.178	0.000	0.000	0.000	0.000
65	A	1398	ASP	-1	-0.812	-0.897	32.403	-8.516	-8.516	0.000	0.000	0.000	0.000
66	A	1399	LYS	1	0.977	0.964	31.621	9.500	9.500	0.000	0.000	0.000	0.000
67	A	1400	ASP	-1	-0.770	-0.877	34.759	-8.178	-8.178	0.000	0.000	0.000	0.000
68	A	1401	GLU	-1	-0.807	-0.907	35.099	-8.591	-8.591	0.000	0.000	0.000	0.000
69	A	1402	ILE	0	-0.023	-0.008	29.749	-0.163	-0.163	0.000	0.000	0.000	0.000
70	A	1403	LYS	1	0.810	0.896	32.202	8.070	8.070	0.000	0.000	0.000	0.000
71	A	1404	ARG	1	0.917	0.948	34.291	7.979	7.979	0.000	0.000	0.000	0.000
72	A	1405	PHE	0	0.048	0.036	28.086	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	1406	ILE	0	0.018	0.015	29.289	-0.138	-0.138	0.000	0.000	0.000	0.000
74	A	1407	GLN	0	-0.021	-0.029	31.996	-0.208	-0.208	0.000	0.000	0.000	0.000
75	A	1408	LEU	0	0.035	0.036	33.149	0.011	0.011	0.000	0.000	0.000	0.000
76	A	1409	GLN	0	0.014	-0.001	26.629	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	1410	LYS	1	0.823	0.913	31.476	9.112	9.112	0.000	0.000	0.000	0.000
78	A	1411	GLN	0	-0.063	-0.029	32.692	0.071	0.071	0.000	0.000	0.000	0.000
79	A	1412	GLY	0	0.006	0.015	31.392	0.114	0.114	0.000	0.000	0.000	0.000
80	A	1413	PRO	0	-0.008	-0.025	29.147	0.150	0.150	0.000	0.000	0.000	0.000
81	A	1414	GLN	0	0.013	-0.002	31.611	0.267	0.267	0.000	0.000	0.000	0.000
82	A	1415	GLU	-1	-0.760	-0.868	35.228	-7.944	-7.944	0.000	0.000	0.000	0.000
83	A	1416	LEU	0	-0.078	-0.027	29.477	0.060	0.060	0.000	0.000	0.000	0.000
84	A	1417	TRP	0	-0.022	-0.023	31.847	-0.068	-0.068	0.000	0.000	0.000	0.000
85	A	1418	ASP	-1	-0.888	-0.945	34.899	-8.106	-8.106	0.000	0.000	0.000	0.000
86	A	1419	LYS	1	0.802	0.891	37.959	8.143	8.143	0.000	0.000	0.000	0.000
87	A	1420	PHE	0	-0.055	-0.010	33.188	0.024	0.024	0.000	0.000	0.000	0.000
88	A	1421	GLU	-1	-0.875	-0.925	37.196	-7.230	-7.230	0.000	0.000	0.000	0.000
89	A	1422	ASN	0	-0.041	-0.026	34.069	0.086	0.086	0.000	0.000	0.000	0.000
90	A	1423	ASN	0	0.002	-0.006	38.036	0.077	0.077	0.000	0.000	0.000	0.000
91	A	1424	THR	0	-0.071	-0.038	35.939	0.090	0.090	0.000	0.000	0.000	0.000
92	A	1425	THR	0	0.038	0.027	38.031	-0.108	-0.108	0.000	0.000	0.000	0.000
93	A	1426	HIS	0	-0.049	-0.034	35.733	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	1427	ASP	-1	-0.875	-0.936	38.829	-6.967	-6.967	0.000	0.000	0.000	0.000
95	A	1428	LEU	0	-0.046	-0.020	37.439	0.105	0.105	0.000	0.000	0.000	0.000
96	A	1429	PHE	0	0.021	0.008	38.341	-0.083	-0.083	0.000	0.000	0.000	0.000
97	A	1430	THR	0	-0.015	-0.002	33.308	-0.148	-0.148	0.000	0.000	0.000	0.000
98	A	1431	ARG	1	0.927	0.968	30.376	9.139	9.139	0.000	0.000	0.000	0.000
99	A	1432	HIS	0	-0.006	-0.016	31.033	-0.218	-0.218	0.000	0.000	0.000	0.000
100	A	1433	SER	0	0.022	0.018	24.659	0.007	0.007	0.000	0.000	0.000	0.000
101	A	1434	ASP	-1	-0.760	-0.896	25.512	-9.262	-9.262	0.000	0.000	0.000	0.000
102	A	1435	VAL	0	-0.096	-0.034	20.211	0.000	0.000	0.000	0.000	0.000	0.000
103	A	1436	LYS	1	0.922	0.970	22.659	10.023	10.023	0.000	0.000	0.000	0.000
104	A	1437	THR	0	0.016	0.011	19.653	-0.627	-0.627	0.000	0.000	0.000	0.000
105	A	1438	MET	0	-0.035	-0.011	19.419	0.642	0.642	0.000	0.000	0.000	0.000
106	A	1439	ILE	0	0.017	0.008	19.055	-0.658	-0.658	0.000	0.000	0.000	0.000
107	A	1440	ILE	0	-0.031	-0.021	16.755	0.496	0.496	0.000	0.000	0.000	0.000
108	A	1441	TYR	0	0.052	0.008	19.010	-0.404	-0.404	0.000	0.000	0.000	0.000
109	A	1442	ALA	0	0.001	-0.012	18.774	0.274	0.274	0.000	0.000	0.000	0.000
110	A	1443	ALA	0	0.071	0.063	20.743	-0.265	-0.265	0.000	0.000	0.000	0.000
111	A	1444	THR	0	-0.028	-0.023	21.358	-0.097	-0.097	0.000	0.000	0.000	0.000
112	A	1445	PRO	0	0.075	0.022	16.069	-0.383	-0.383	0.000	0.000	0.000	0.000
113	A	1446	ILE	0	-0.013	0.002	16.529	-0.924	-0.924	0.000	0.000	0.000	0.000
114	A	1447	ASP	-1	-0.813	-0.875	17.669	-13.850	-13.850	0.000	0.000	0.000	0.000
115	A	1448	PHE	0	0.042	0.013	12.580	-0.249	-0.249	0.000	0.000	0.000	0.000
116	A	1449	VAL	0	0.026	0.008	11.709	-0.628	-0.628	0.000	0.000	0.000	0.000
117	A	1450	GLY	0	-0.043	-0.026	13.010	-0.399	-0.399	0.000	0.000	0.000	0.000
118	A	1451	ALA	0	0.043	0.034	15.612	0.477	0.477	0.000	0.000	0.000	0.000
119	A	1452	VAL	0	0.039	0.017	9.718	0.218	0.218	0.000	0.000	0.000	0.000
120	A	1453	LYS	1	0.914	0.958	10.406	19.766	19.766	0.000	0.000	0.000	0.000
121	A	1454	THR	0	0.026	0.018	11.957	0.055	0.055	0.000	0.000	0.000	0.000
122	A	1455	CYS	0	-0.010	-0.013	13.085	0.660	0.660	0.000	0.000	0.000	0.000
123	A	1456	ASN	0	-0.013	-0.023	7.441	-0.230	-0.230	0.000	0.000	0.000	0.000
124	A	1457	LYS	1	0.879	0.954	10.649	14.432	14.432	0.000	0.000	0.000	0.000
125	A	1458	TYR	0	-0.014	-0.037	12.885	0.514	0.514	0.000	0.000	0.000	0.000
126	A	1459	ALA	0	-0.001	-0.010	10.722	0.377	0.377	0.000	0.000	0.000	0.000
127	A	1460	LYS	1	0.919	0.968	9.284	18.795	18.795	0.000	0.000	0.000	0.000
128	A	1461	ASP	-1	-0.888	-0.950	11.257	-14.361	-14.361	0.000	0.000	0.000	0.000
129	A	1462	ASN	0	-0.085	-0.031	14.592	1.314	1.314	0.000	0.000	0.000	0.000
130	A	1463	PRO	0	0.067	0.034	12.201	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	1464	LYS	1	0.943	0.973	13.746	11.555	11.555	0.000	0.000	0.000	0.000
132	A	1465	GLU	-1	-0.875	-0.944	16.571	-11.938	-11.938	0.000	0.000	0.000	0.000
133	A	1466	ILE	0	0.003	0.009	13.443	0.358	0.358	0.000	0.000	0.000	0.000
134	A	1467	VAL	0	-0.019	0.012	11.655	-0.778	-0.778	0.000	0.000	0.000	0.000
135	A	1468	LEU	0	0.011	0.010	9.293	0.562	0.562	0.000	0.000	0.000	0.000
136	A	1469	ARG	1	0.885	0.936	8.626	19.359	19.359	0.000	0.000	0.000	0.000
137	A	1470	VAL	0	0.040	0.024	10.060	0.790	0.790	0.000	0.000	0.000	0.000
138	A	1471	CYS	0	-0.053	-0.022	12.596	-0.264	-0.264	0.000	0.000	0.000	0.000
139	A	1472	SER	0	0.038	0.015	15.598	-0.455	-0.455	0.000	0.000	0.000	0.000
140	A	1473	ILE	0	-0.030	-0.025	17.788	0.236	0.236	0.000	0.000	0.000	0.000
141	A	1474	ILE	0	0.005	0.000	20.369	-0.167	-0.167	0.000	0.000	0.000	0.000
142	A	1475	ASP	-1	-0.879	-0.930	23.387	-11.809	-11.809	0.000	0.000	0.000	0.000
143	A	1476	GLY	0	-0.051	-0.023	24.161	0.458	0.458	0.000	0.000	0.000	0.000
144	A	1477	ASP	-1	-0.797	-0.880	25.364	-11.391	-11.391	0.000	0.000	0.000	0.000
145	A	1478	ASN	0	-0.063	-0.055	25.174	-0.570	-0.570	0.000	0.000	0.000	0.000
146	A	1479	PRO	0	-0.023	-0.003	25.043	0.397	0.397	0.000	0.000	0.000	0.000
147	A	1480	ILE	0	-0.024	-0.006	27.896	0.439	0.439	0.000	0.000	0.000	0.000
148	A	1481	SER	0	0.090	0.036	29.569	-0.186	-0.186	0.000	0.000	0.000	0.000
149	A	1482	ILE	0	-0.004	-0.007	30.619	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	1483	TYR	0	0.029	0.007	27.061	0.049	0.049	0.000	0.000	0.000	0.000
151	A	1484	ASN	0	0.023	0.012	28.629	-0.488	-0.488	0.000	0.000	0.000	0.000
152	A	1485	PRO	0	-0.023	-0.017	29.422	-0.230	-0.230	0.000	0.000	0.000	0.000
153	A	1486	ILE	0	0.001	0.006	26.411	-0.070	-0.070	0.000	0.000	0.000	0.000
154	A	1487	SER	0	0.016	-0.002	24.562	-0.161	-0.161	0.000	0.000	0.000	0.000
155	A	1488	LYS	1	0.925	0.977	25.608	9.921	9.921	0.000	0.000	0.000	0.000
156	A	1489	GLU	-1	-0.826	-0.907	27.806	-10.345	-10.345	0.000	0.000	0.000	0.000
157	A	1490	PHE	0	-0.005	-0.005	19.880	-0.122	-0.122	0.000	0.000	0.000	0.000
158	A	1491	LYS	1	0.910	0.951	21.212	14.154	14.154	0.000	0.000	0.000	0.000
159	A	1492	SER	0	-0.043	-0.024	24.321	-0.144	-0.144	0.000	0.000	0.000	0.000
160	A	1493	LYS	1	0.917	0.946	26.274	10.462	10.462	0.000	0.000	0.000	0.000
161	A	1494	PHE	0	-0.003	0.007	17.181	0.010	0.010	0.000	0.000	0.000	0.000
162	A	1495	SER	0	-0.003	-0.019	22.817	-0.368	-0.368	0.000	0.000	0.000	0.000
163	A	1496	THR	0	-0.081	-0.033	24.254	0.116	0.116	0.000	0.000	0.000	0.000
164	A	1497	LEU	0	-0.065	-0.016	23.076	0.334	0.334	0.000	0.000	0.000	0.000
165	A	1498	SER	0	-0.006	0.001	21.330	-0.787	-0.787	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1334:LYS)