FMO DATABASE

FMODB ID: 8592Y

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	OptAll
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	-1521652.46488
FMO2-HF: Nuclear repulsion	1454233.710461
FMO2-HF: Total energy	-67418.75442
FMO2-MP2: Total energy	-67612.117623

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.
-24.768	-23.065	24.636	-14.431	-11.909	-0.159

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 : 0.829 / q_NPA : 0.889

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	-0.003	0.015	3.423	2.748	4.358	0.016	-0.593	-1.033	0.001
4	A	1337	LYS	1	0.946	0.961	3.243	33.656	34.975	0.055	-0.426	-0.949	0.002
5	A	1338	GLU	-1	-0.775	-0.865	1.646	-145.466	-146.692	24.565	-13.412	-9.927	-0.162
6	A	1339	ALA	0	0.074	0.037	5.678	4.464	4.464	0.000	0.000	0.000	0.000
7	A	1340	VAL	0	-0.037	-0.021	8.292	3.148	3.148	0.000	0.000	0.000	0.000
8	A	1341	TYR	0	-0.009	0.002	7.851	2.664	2.664	0.000	0.000	0.000	0.000
9	A	1342	ASP	-1	-0.851	-0.938	8.822	-31.943	-31.943	0.000	0.000	0.000	0.000
10	A	1343	ILE	0	-0.063	-0.022	11.075	2.273	2.273	0.000	0.000	0.000	0.000
11	A	1344	CYS	0	-0.078	-0.047	13.191	1.956	1.956	0.000	0.000	0.000	0.000
12	A	1345	CYS	0	-0.033	0.004	12.362	1.542	1.542	0.000	0.000	0.000	0.000
13	A	1346	ASN	0	0.046	0.013	14.434	1.931	1.931	0.000	0.000	0.000	0.000
14	A	1347	GLY	0	0.020	0.015	17.676	1.097	1.097	0.000	0.000	0.000	0.000
15	A	1348	LEU	0	-0.074	-0.053	19.166	0.958	0.958	0.000	0.000	0.000	0.000
16	A	1349	SER	0	-0.005	-0.029	18.070	-0.958	-0.958	0.000	0.000	0.000	0.000
17	A	1350	ASN	0	-0.018	-0.012	19.684	-0.513	-0.513	0.000	0.000	0.000	0.000
18	A	1351	ASN	0	-0.006	0.016	19.759	0.030	0.030	0.000	0.000	0.000	0.000
19	A	1352	ALA	0	-0.025	-0.001	16.637	-0.402	-0.402	0.000	0.000	0.000	0.000
20	A	1353	ALA	0	-0.020	-0.016	16.977	0.834	0.834	0.000	0.000	0.000	0.000
21	A	1354	ILE	0	-0.029	-0.022	12.826	-1.405	-1.405	0.000	0.000	0.000	0.000
22	A	1355	ILE	0	0.004	0.003	14.243	1.005	1.005	0.000	0.000	0.000	0.000
23	A	1356	MET	0	-0.019	-0.012	13.924	-0.884	-0.884	0.000	0.000	0.000	0.000
24	A	1357	TYR	0	0.050	0.032	15.581	0.518	0.518	0.000	0.000	0.000	0.000
25	A	1358	PHE	0	-0.001	-0.019	16.794	-0.422	-0.422	0.000	0.000	0.000	0.000
26	A	1359	THR	0	0.020	0.013	18.986	0.431	0.431	0.000	0.000	0.000	0.000
27	A	1360	ARG	1	0.931	0.953	21.480	9.319	9.319	0.000	0.000	0.000	0.000
28	A	1361	SER	0	0.034	0.004	23.029	0.152	0.152	0.000	0.000	0.000	0.000
29	A	1362	LYS	1	0.978	0.984	25.024	8.788	8.788	0.000	0.000	0.000	0.000
30	A	1363	LYS	1	0.843	0.906	19.159	12.222	12.222	0.000	0.000	0.000	0.000
31	A	1364	VAL	0	0.022	0.022	20.640	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	1365	ALA	0	0.020	0.008	23.050	-0.158	-0.158	0.000	0.000	0.000	0.000
33	A	1366	GLN	0	0.042	0.025	25.850	0.129	0.129	0.000	0.000	0.000	0.000
34	A	1367	ILE	0	0.001	-0.001	18.875	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	1368	ILE	0	0.022	0.011	21.603	-0.139	-0.139	0.000	0.000	0.000	0.000
36	A	1369	LYS	1	0.874	0.943	22.685	9.523	9.523	0.000	0.000	0.000	0.000
37	A	1370	ILE	0	0.002	-0.005	22.055	0.153	0.153	0.000	0.000	0.000	0.000
38	A	1371	MET	0	0.021	0.009	15.976	-0.210	-0.210	0.000	0.000	0.000	0.000
39	A	1372	GLN	0	0.001	0.002	21.076	0.094	0.094	0.000	0.000	0.000	0.000
40	A	1373	LYS	1	0.885	0.956	23.434	10.793	10.793	0.000	0.000	0.000	0.000
41	A	1374	GLU	-1	-0.895	-0.944	19.830	-12.008	-12.008	0.000	0.000	0.000	0.000
42	A	1375	LEU	0	-0.021	-0.023	17.547	-0.276	-0.276	0.000	0.000	0.000	0.000
43	A	1376	MET	0	0.022	0.018	21.221	-0.086	-0.086	0.000	0.000	0.000	0.000
44	A	1377	ILE	0	-0.039	0.012	23.348	0.340	0.340	0.000	0.000	0.000	0.000
45	A	1378	ARG	1	0.868	0.921	20.955	11.755	11.755	0.000	0.000	0.000	0.000
46	A	1379	PRO	0	0.081	0.051	24.475	0.144	0.144	0.000	0.000	0.000	0.000
47	A	1380	ASN	0	-0.011	-0.033	23.762	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	1381	ILE	0	-0.034	0.001	19.966	-0.384	-0.384	0.000	0.000	0.000	0.000
49	A	1382	THR	0	0.019	0.020	22.537	0.692	0.692	0.000	0.000	0.000	0.000
50	A	1383	VAL	0	-0.018	-0.021	21.269	-0.599	-0.599	0.000	0.000	0.000	0.000
51	A	1384	SER	0	-0.004	0.001	22.891	0.245	0.245	0.000	0.000	0.000	0.000
52	A	1385	GLU	-1	-0.857	-0.934	24.647	-9.091	-9.091	0.000	0.000	0.000	0.000
53	A	1386	ALA	0	-0.022	-0.003	23.792	-0.328	-0.328	0.000	0.000	0.000	0.000
54	A	1387	PHE	0	0.059	0.043	23.124	0.377	0.377	0.000	0.000	0.000	0.000
55	A	1388	LYS	1	0.837	0.918	25.268	9.264	9.264	0.000	0.000	0.000	0.000
56	A	1389	MET	0	0.030	0.020	23.932	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	1390	ASN	0	0.059	0.027	27.600	0.069	0.069	0.000	0.000	0.000	0.000
58	A	1391	HIS	0	-0.038	-0.021	27.765	-0.103	-0.103	0.000	0.000	0.000	0.000
59	A	1392	ALA	0	0.096	0.054	29.975	0.281	0.281	0.000	0.000	0.000	0.000
60	A	1393	PRO	0	0.035	0.023	31.235	-0.277	-0.277	0.000	0.000	0.000	0.000
61	A	1394	PRO	0	-0.046	-0.012	29.611	-0.165	-0.165	0.000	0.000	0.000	0.000
62	A	1395	LYS	1	0.865	0.925	31.205	9.034	9.034	0.000	0.000	0.000	0.000
63	A	1396	TYR	0	-0.020	-0.006	28.354	-0.392	-0.392	0.000	0.000	0.000	0.000
64	A	1397	TYR	0	-0.016	-0.009	31.031	0.186	0.186	0.000	0.000	0.000	0.000
65	A	1398	ASP	-1	-0.790	-0.886	32.240	-8.660	-8.660	0.000	0.000	0.000	0.000
66	A	1399	LYS	1	0.966	0.958	31.288	9.636	9.636	0.000	0.000	0.000	0.000
67	A	1400	ASP	-1	-0.757	-0.874	34.060	-8.342	-8.342	0.000	0.000	0.000	0.000
68	A	1401	GLU	-1	-0.819	-0.878	34.622	-8.674	-8.674	0.000	0.000	0.000	0.000
69	A	1402	ILE	0	-0.009	0.004	29.341	-0.129	-0.129	0.000	0.000	0.000	0.000
70	A	1403	LYS	1	0.799	0.889	32.039	8.188	8.188	0.000	0.000	0.000	0.000
71	A	1404	ARG	1	0.908	0.924	34.086	8.124	8.124	0.000	0.000	0.000	0.000
72	A	1405	PHE	0	0.019	0.022	27.854	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	1406	ILE	0	0.033	0.012	28.896	-0.108	-0.108	0.000	0.000	0.000	0.000
74	A	1407	GLN	0	-0.017	-0.011	31.518	-0.210	-0.210	0.000	0.000	0.000	0.000
75	A	1408	LEU	0	0.031	0.035	32.666	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	1409	GLN	0	-0.015	-0.022	26.358	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	1410	LYS	1	0.840	0.914	30.994	9.242	9.242	0.000	0.000	0.000	0.000
78	A	1411	GLN	0	-0.065	-0.026	32.252	0.027	0.027	0.000	0.000	0.000	0.000
79	A	1412	GLY	0	0.039	0.032	31.354	0.124	0.124	0.000	0.000	0.000	0.000
80	A	1413	PRO	0	-0.020	-0.037	28.877	0.194	0.194	0.000	0.000	0.000	0.000
81	A	1414	GLN	0	0.002	0.007	31.421	0.200	0.200	0.000	0.000	0.000	0.000
82	A	1415	GLU	-1	-0.773	-0.870	35.114	-8.025	-8.025	0.000	0.000	0.000	0.000
83	A	1416	LEU	0	-0.060	-0.031	28.866	0.043	0.043	0.000	0.000	0.000	0.000
84	A	1417	TRP	0	-0.030	-0.017	31.890	-0.131	-0.131	0.000	0.000	0.000	0.000
85	A	1418	ASP	-1	-0.858	-0.928	34.500	-8.092	-8.092	0.000	0.000	0.000	0.000
86	A	1419	LYS	1	0.772	0.873	37.521	8.204	8.204	0.000	0.000	0.000	0.000
87	A	1420	PHE	0	-0.036	-0.008	33.060	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	1421	GLU	-1	-0.877	-0.928	36.905	-7.327	-7.327	0.000	0.000	0.000	0.000
89	A	1422	ASN	0	-0.024	-0.023	33.988	0.029	0.029	0.000	0.000	0.000	0.000
90	A	1423	ASN	0	-0.023	-0.009	37.784	0.015	0.015	0.000	0.000	0.000	0.000
91	A	1424	THR	0	-0.039	-0.028	35.918	0.098	0.098	0.000	0.000	0.000	0.000
92	A	1425	THR	0	0.028	0.024	38.115	-0.138	-0.138	0.000	0.000	0.000	0.000
93	A	1426	HIS	0	-0.059	-0.041	36.113	-0.087	-0.087	0.000	0.000	0.000	0.000
94	A	1427	ASP	-1	-0.877	-0.932	39.540	-7.036	-7.036	0.000	0.000	0.000	0.000
95	A	1428	LEU	0	-0.036	-0.018	38.097	0.099	0.099	0.000	0.000	0.000	0.000
96	A	1429	PHE	0	0.020	0.006	38.634	-0.114	-0.114	0.000	0.000	0.000	0.000
97	A	1430	THR	0	-0.038	-0.012	33.433	-0.149	-0.149	0.000	0.000	0.000	0.000
98	A	1431	ARG	1	0.910	0.953	30.650	9.289	9.289	0.000	0.000	0.000	0.000
99	A	1432	HIS	0	0.001	-0.013	31.247	-0.203	-0.203	0.000	0.000	0.000	0.000
100	A	1433	SER	0	0.010	0.006	24.750	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	1434	ASP	-1	-0.787	-0.918	26.198	-9.387	-9.387	0.000	0.000	0.000	0.000
102	A	1435	VAL	0	-0.052	-0.010	20.443	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	1436	LYS	1	0.888	0.943	22.789	10.038	10.038	0.000	0.000	0.000	0.000
104	A	1437	THR	0	-0.018	-0.015	19.730	-0.665	-0.665	0.000	0.000	0.000	0.000
105	A	1438	MET	0	-0.053	-0.016	19.166	0.665	0.665	0.000	0.000	0.000	0.000
106	A	1439	ILE	0	0.003	0.005	18.926	-0.659	-0.659	0.000	0.000	0.000	0.000
107	A	1440	ILE	0	-0.025	-0.021	16.536	0.522	0.522	0.000	0.000	0.000	0.000
108	A	1441	TYR	0	0.087	0.034	18.696	-0.506	-0.506	0.000	0.000	0.000	0.000
109	A	1442	ALA	0	-0.015	-0.018	19.060	0.298	0.298	0.000	0.000	0.000	0.000
110	A	1443	ALA	0	0.064	0.070	21.012	-0.405	-0.405	0.000	0.000	0.000	0.000
111	A	1444	THR	0	-0.013	-0.014	21.450	-0.109	-0.109	0.000	0.000	0.000	0.000
112	A	1445	PRO	0	0.074	0.024	16.699	-0.266	-0.266	0.000	0.000	0.000	0.000
113	A	1446	ILE	0	0.004	0.013	16.480	-0.824	-0.824	0.000	0.000	0.000	0.000
114	A	1447	ASP	-1	-0.790	-0.857	17.723	-13.358	-13.358	0.000	0.000	0.000	0.000
115	A	1448	PHE	0	0.029	0.005	12.944	-0.178	-0.178	0.000	0.000	0.000	0.000
116	A	1449	VAL	0	0.027	0.010	12.283	-0.638	-0.638	0.000	0.000	0.000	0.000
117	A	1450	GLY	0	-0.019	-0.007	13.447	-0.296	-0.296	0.000	0.000	0.000	0.000
118	A	1451	ALA	0	0.036	0.027	15.565	0.135	0.135	0.000	0.000	0.000	0.000
119	A	1452	VAL	0	0.046	0.023	9.657	0.111	0.111	0.000	0.000	0.000	0.000
120	A	1453	LYS	1	0.922	0.961	10.568	18.359	18.359	0.000	0.000	0.000	0.000
121	A	1454	THR	0	-0.025	-0.013	11.792	0.310	0.310	0.000	0.000	0.000	0.000
122	A	1455	CYS	0	-0.020	-0.028	12.714	0.578	0.578	0.000	0.000	0.000	0.000
123	A	1456	ASN	0	-0.013	-0.015	7.039	-0.595	-0.595	0.000	0.000	0.000	0.000
124	A	1457	LYS	1	0.849	0.927	10.252	13.733	13.733	0.000	0.000	0.000	0.000
125	A	1458	TYR	0	0.021	-0.005	12.664	0.309	0.309	0.000	0.000	0.000	0.000
126	A	1459	ALA	0	0.017	0.009	10.461	0.443	0.443	0.000	0.000	0.000	0.000
127	A	1460	LYS	1	0.938	0.969	9.425	18.031	18.031	0.000	0.000	0.000	0.000
128	A	1461	ASP	-1	-0.864	-0.927	11.210	-14.191	-14.191	0.000	0.000	0.000	0.000
129	A	1462	ASN	0	-0.089	-0.045	14.239	1.370	1.370	0.000	0.000	0.000	0.000
130	A	1463	PRO	0	0.066	0.039	11.950	0.059	0.059	0.000	0.000	0.000	0.000
131	A	1464	LYS	1	0.900	0.944	13.509	11.771	11.771	0.000	0.000	0.000	0.000
132	A	1465	GLU	-1	-0.878	-0.937	16.464	-11.861	-11.861	0.000	0.000	0.000	0.000
133	A	1466	ILE	0	-0.011	0.003	13.470	0.404	0.404	0.000	0.000	0.000	0.000
134	A	1467	VAL	0	-0.017	0.001	12.019	-0.764	-0.764	0.000	0.000	0.000	0.000
135	A	1468	LEU	0	0.008	0.020	9.046	0.496	0.496	0.000	0.000	0.000	0.000
136	A	1469	ARG	1	0.873	0.925	9.257	19.527	19.527	0.000	0.000	0.000	0.000
137	A	1470	VAL	0	0.041	0.019	9.927	0.793	0.793	0.000	0.000	0.000	0.000
138	A	1471	CYS	0	-0.044	-0.019	12.573	-0.369	-0.369	0.000	0.000	0.000	0.000
139	A	1472	SER	0	0.036	0.009	15.645	-0.295	-0.295	0.000	0.000	0.000	0.000
140	A	1473	ILE	0	-0.022	-0.001	17.937	0.058	0.058	0.000	0.000	0.000	0.000
141	A	1474	ILE	0	0.023	0.005	20.341	-0.189	-0.189	0.000	0.000	0.000	0.000
142	A	1475	ASP	-1	-0.883	-0.937	23.234	-11.671	-11.671	0.000	0.000	0.000	0.000
143	A	1476	GLY	0	-0.030	-0.006	24.504	0.446	0.446	0.000	0.000	0.000	0.000
144	A	1477	ASP	-1	-0.799	-0.886	25.452	-11.307	-11.307	0.000	0.000	0.000	0.000
145	A	1478	ASN	0	-0.058	-0.052	25.194	-0.445	-0.445	0.000	0.000	0.000	0.000
146	A	1479	PRO	0	-0.016	-0.008	24.996	0.400	0.400	0.000	0.000	0.000	0.000
147	A	1480	ILE	0	-0.023	0.001	27.661	0.423	0.423	0.000	0.000	0.000	0.000
148	A	1481	SER	0	0.084	0.036	29.490	-0.136	-0.136	0.000	0.000	0.000	0.000
149	A	1482	ILE	0	0.004	0.001	30.851	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	1483	TYR	0	-0.010	-0.019	26.617	0.114	0.114	0.000	0.000	0.000	0.000
151	A	1484	ASN	0	0.011	-0.003	28.562	-0.470	-0.470	0.000	0.000	0.000	0.000
152	A	1485	PRO	0	-0.004	-0.007	29.761	-0.210	-0.210	0.000	0.000	0.000	0.000
153	A	1486	ILE	0	0.002	0.012	26.304	-0.102	-0.102	0.000	0.000	0.000	0.000
154	A	1487	SER	0	0.013	-0.018	24.785	-0.138	-0.138	0.000	0.000	0.000	0.000
155	A	1488	LYS	1	0.893	0.939	26.307	9.789	9.789	0.000	0.000	0.000	0.000
156	A	1489	GLU	-1	-0.821	-0.875	28.867	-10.011	-10.011	0.000	0.000	0.000	0.000
157	A	1490	PHE	0	0.010	0.007	20.739	0.051	0.051	0.000	0.000	0.000	0.000
158	A	1491	LYS	1	0.898	0.950	21.551	14.038	14.038	0.000	0.000	0.000	0.000
159	A	1492	SER	0	-0.040	-0.036	25.388	-0.171	-0.171	0.000	0.000	0.000	0.000
160	A	1493	LYS	1	0.896	0.945	27.102	10.343	10.343	0.000	0.000	0.000	0.000
161	A	1494	PHE	0	0.015	0.014	17.742	0.036	0.036	0.000	0.000	0.000	0.000
162	A	1495	SER	0	-0.014	-0.023	23.463	-0.377	-0.377	0.000	0.000	0.000	0.000
163	A	1496	THR	0	-0.069	-0.028	25.143	0.211	0.211	0.000	0.000	0.000	0.000
164	A	1497	LEU	0	-0.069	-0.022	23.830	0.279	0.279	0.000	0.000	0.000	0.000
165	A	1498	SER	0	-0.006	0.007	21.801	-0.725	-0.725	0.000	0.000	0.000	0.000

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