FMO DATABASE

FMODB ID: 17N4Z

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	OptH
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	-1519169.007614
FMO2-HF: Nuclear repulsion	1451751.985366
FMO2-HF: Total energy	-67417.022249
FMO2-MP2: Total energy	-67610.4643

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.
23.185	32.608	8.95	-8.044	-10.33	-0.089

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 : 0.897 / q_NPA : 0.953

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	-0.018	0.008	3.013	-1.757	0.633	0.032	-1.043	-1.378	0.002
4	A	1337	LYS	1	0.916	0.945	2.822	43.526	45.086	0.251	-0.384	-1.428	0.001
5	A	1338	GLU	-1	-0.837	-0.924	1.904	-108.619	-103.379	8.668	-6.553	-7.356	-0.092
6	A	1339	ALA	0	0.076	0.050	4.329	6.323	6.556	-0.001	-0.064	-0.168	0.000
7	A	1340	VAL	0	-0.039	-0.024	7.896	3.560	3.560	0.000	0.000	0.000	0.000
8	A	1341	TYR	0	-0.044	-0.018	6.248	2.593	2.593	0.000	0.000	0.000	0.000
9	A	1342	ASP	-1	-0.854	-0.944	8.043	-34.863	-34.863	0.000	0.000	0.000	0.000
10	A	1343	ILE	0	-0.072	-0.032	9.877	2.683	2.683	0.000	0.000	0.000	0.000
11	A	1344	CYS	0	-0.062	-0.028	11.810	2.101	2.101	0.000	0.000	0.000	0.000
12	A	1345	CYS	0	-0.006	0.022	11.386	1.897	1.897	0.000	0.000	0.000	0.000
13	A	1346	ASN	0	0.061	0.040	13.174	0.956	0.956	0.000	0.000	0.000	0.000
14	A	1347	GLY	0	0.016	-0.012	16.283	1.331	1.331	0.000	0.000	0.000	0.000
15	A	1348	LEU	0	-0.082	-0.061	17.865	0.933	0.933	0.000	0.000	0.000	0.000
16	A	1349	SER	0	0.022	0.002	17.279	-0.888	-0.888	0.000	0.000	0.000	0.000
17	A	1350	ASN	0	-0.035	-0.030	18.522	-0.579	-0.579	0.000	0.000	0.000	0.000
18	A	1351	ASN	0	0.010	0.030	18.962	0.170	0.170	0.000	0.000	0.000	0.000
19	A	1352	ALA	0	-0.003	0.018	15.885	-0.504	-0.504	0.000	0.000	0.000	0.000
20	A	1353	ALA	0	-0.019	-0.019	16.291	1.051	1.051	0.000	0.000	0.000	0.000
21	A	1354	ILE	0	-0.023	-0.010	12.637	-1.488	-1.488	0.000	0.000	0.000	0.000
22	A	1355	ILE	0	0.008	-0.001	13.943	1.076	1.076	0.000	0.000	0.000	0.000
23	A	1356	MET	0	-0.026	-0.012	13.208	-0.947	-0.947	0.000	0.000	0.000	0.000
24	A	1357	TYR	0	0.028	0.017	15.382	0.867	0.867	0.000	0.000	0.000	0.000
25	A	1358	PHE	0	0.015	-0.009	16.570	-0.362	-0.362	0.000	0.000	0.000	0.000
26	A	1359	THR	0	0.038	0.022	18.851	0.469	0.469	0.000	0.000	0.000	0.000
27	A	1360	ARG	1	1.016	1.006	21.193	9.115	9.115	0.000	0.000	0.000	0.000
28	A	1361	SER	0	0.008	-0.012	22.819	0.086	0.086	0.000	0.000	0.000	0.000
29	A	1362	LYS	1	1.013	1.012	24.992	8.900	8.900	0.000	0.000	0.000	0.000
30	A	1363	LYS	1	0.867	0.933	19.621	12.092	12.092	0.000	0.000	0.000	0.000
31	A	1364	VAL	0	0.015	0.029	21.019	-0.117	-0.117	0.000	0.000	0.000	0.000
32	A	1365	ALA	0	0.007	-0.018	22.852	-0.213	-0.213	0.000	0.000	0.000	0.000
33	A	1366	GLN	0	0.043	0.030	25.350	0.126	0.126	0.000	0.000	0.000	0.000
34	A	1367	ILE	0	0.013	0.007	18.650	-0.082	-0.082	0.000	0.000	0.000	0.000
35	A	1368	ILE	0	-0.004	-0.002	21.096	-0.193	-0.193	0.000	0.000	0.000	0.000
36	A	1369	LYS	1	0.997	1.014	22.244	9.483	9.483	0.000	0.000	0.000	0.000
37	A	1370	ILE	0	-0.073	-0.047	21.334	0.052	0.052	0.000	0.000	0.000	0.000
38	A	1371	MET	0	-0.003	0.018	15.328	-0.240	-0.240	0.000	0.000	0.000	0.000
39	A	1372	GLN	0	0.012	0.012	20.382	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	1373	LYS	1	0.918	0.963	22.749	10.900	10.900	0.000	0.000	0.000	0.000
41	A	1374	GLU	-1	-0.916	-0.937	18.831	-13.363	-13.363	0.000	0.000	0.000	0.000
42	A	1375	LEU	0	-0.019	-0.029	16.672	-0.306	-0.306	0.000	0.000	0.000	0.000
43	A	1376	MET	0	-0.023	-0.001	20.479	-0.194	-0.194	0.000	0.000	0.000	0.000
44	A	1377	ILE	0	-0.028	0.007	22.965	0.390	0.390	0.000	0.000	0.000	0.000
45	A	1378	ARG	1	0.889	0.950	20.127	13.272	13.272	0.000	0.000	0.000	0.000
46	A	1379	PRO	0	0.065	0.030	23.556	0.084	0.084	0.000	0.000	0.000	0.000
47	A	1380	ASN	0	-0.008	-0.024	23.206	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	1381	ILE	0	-0.034	-0.002	19.336	-0.466	-0.466	0.000	0.000	0.000	0.000
49	A	1382	THR	0	-0.015	-0.006	22.030	0.754	0.754	0.000	0.000	0.000	0.000
50	A	1383	VAL	0	-0.002	-0.014	20.596	-0.644	-0.644	0.000	0.000	0.000	0.000
51	A	1384	SER	0	-0.007	0.002	22.404	0.281	0.281	0.000	0.000	0.000	0.000
52	A	1385	GLU	-1	-0.875	-0.945	23.994	-9.423	-9.423	0.000	0.000	0.000	0.000
53	A	1386	ALA	0	-0.024	-0.009	23.734	-0.343	-0.343	0.000	0.000	0.000	0.000
54	A	1387	PHE	0	0.001	0.009	22.320	0.393	0.393	0.000	0.000	0.000	0.000
55	A	1388	LYS	1	0.898	0.940	24.974	9.418	9.418	0.000	0.000	0.000	0.000
56	A	1389	MET	0	0.049	0.026	23.073	-0.121	-0.121	0.000	0.000	0.000	0.000
57	A	1390	ASN	0	0.024	0.003	27.495	0.231	0.231	0.000	0.000	0.000	0.000
58	A	1391	HIS	0	-0.040	-0.012	27.837	-0.245	-0.245	0.000	0.000	0.000	0.000
59	A	1392	ALA	0	0.063	0.036	29.975	0.272	0.272	0.000	0.000	0.000	0.000
60	A	1393	PRO	0	-0.016	-0.010	31.257	-0.289	-0.289	0.000	0.000	0.000	0.000
61	A	1394	PRO	0	-0.014	-0.008	29.592	-0.118	-0.118	0.000	0.000	0.000	0.000
62	A	1395	LYS	1	0.975	0.984	30.978	8.665	8.665	0.000	0.000	0.000	0.000
63	A	1396	TYR	0	-0.028	0.005	28.929	-0.377	-0.377	0.000	0.000	0.000	0.000
64	A	1397	TYR	0	0.015	0.006	30.876	0.313	0.313	0.000	0.000	0.000	0.000
65	A	1398	ASP	-1	-0.815	-0.895	32.808	-8.330	-8.330	0.000	0.000	0.000	0.000
66	A	1399	LYS	1	0.960	0.956	31.341	9.307	9.307	0.000	0.000	0.000	0.000
67	A	1400	ASP	-1	-0.886	-0.942	34.860	-7.947	-7.947	0.000	0.000	0.000	0.000
68	A	1401	GLU	-1	-0.910	-0.971	35.495	-8.343	-8.343	0.000	0.000	0.000	0.000
69	A	1402	ILE	0	-0.041	-0.021	29.610	-0.194	-0.194	0.000	0.000	0.000	0.000
70	A	1403	LYS	1	0.958	0.980	32.251	8.157	8.157	0.000	0.000	0.000	0.000
71	A	1404	ARG	1	0.958	0.974	34.343	7.825	7.825	0.000	0.000	0.000	0.000
72	A	1405	PHE	0	0.038	0.036	27.993	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	1406	ILE	0	0.003	0.007	29.671	-0.138	-0.138	0.000	0.000	0.000	0.000
74	A	1407	GLN	0	-0.056	-0.050	32.012	-0.222	-0.222	0.000	0.000	0.000	0.000
75	A	1408	LEU	0	0.022	0.046	33.662	0.004	0.004	0.000	0.000	0.000	0.000
76	A	1409	GLN	0	0.022	0.001	26.401	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	1410	LYS	1	0.864	0.937	31.609	9.092	9.092	0.000	0.000	0.000	0.000
78	A	1411	GLN	0	-0.072	-0.024	32.921	0.123	0.123	0.000	0.000	0.000	0.000
79	A	1412	GLY	0	-0.005	0.008	31.683	0.106	0.106	0.000	0.000	0.000	0.000
80	A	1413	PRO	0	-0.009	-0.022	29.612	0.121	0.121	0.000	0.000	0.000	0.000
81	A	1414	GLN	0	0.014	-0.005	31.779	0.244	0.244	0.000	0.000	0.000	0.000
82	A	1415	GLU	-1	-0.785	-0.899	35.381	-7.898	-7.898	0.000	0.000	0.000	0.000
83	A	1416	LEU	0	-0.081	-0.040	29.491	0.060	0.060	0.000	0.000	0.000	0.000
84	A	1417	TRP	0	-0.032	-0.026	31.369	-0.096	-0.096	0.000	0.000	0.000	0.000
85	A	1418	ASP	-1	-0.897	-0.955	34.847	-8.178	-8.178	0.000	0.000	0.000	0.000
86	A	1419	LYS	1	0.873	0.942	37.928	7.887	7.887	0.000	0.000	0.000	0.000
87	A	1420	PHE	0	-0.061	-0.009	33.099	0.035	0.035	0.000	0.000	0.000	0.000
88	A	1421	GLU	-1	-0.886	-0.940	37.186	-7.139	-7.139	0.000	0.000	0.000	0.000
89	A	1422	ASN	0	-0.036	-0.020	34.568	0.098	0.098	0.000	0.000	0.000	0.000
90	A	1423	ASN	0	0.014	0.011	38.437	0.063	0.063	0.000	0.000	0.000	0.000
91	A	1424	THR	0	-0.093	-0.061	37.147	0.127	0.127	0.000	0.000	0.000	0.000
92	A	1425	THR	0	0.030	0.024	38.736	-0.085	-0.085	0.000	0.000	0.000	0.000
93	A	1426	HIS	0	-0.046	-0.030	36.071	0.019	0.019	0.000	0.000	0.000	0.000
94	A	1427	ASP	-1	-0.869	-0.928	39.557	-6.890	-6.890	0.000	0.000	0.000	0.000
95	A	1428	LEU	0	-0.046	-0.024	37.999	0.098	0.098	0.000	0.000	0.000	0.000
96	A	1429	PHE	0	0.018	0.005	38.727	-0.081	-0.081	0.000	0.000	0.000	0.000
97	A	1430	THR	0	-0.045	-0.022	33.620	-0.120	-0.120	0.000	0.000	0.000	0.000
98	A	1431	ARG	1	0.982	0.992	31.347	8.976	8.976	0.000	0.000	0.000	0.000
99	A	1432	HIS	0	0.003	-0.005	31.173	-0.243	-0.243	0.000	0.000	0.000	0.000
100	A	1433	SER	0	-0.019	-0.006	24.794	0.011	0.011	0.000	0.000	0.000	0.000
101	A	1434	ASP	-1	-0.834	-0.932	25.513	-9.307	-9.307	0.000	0.000	0.000	0.000
102	A	1435	VAL	0	-0.135	-0.060	20.201	-0.075	-0.075	0.000	0.000	0.000	0.000
103	A	1436	LYS	1	0.893	0.949	22.433	10.210	10.210	0.000	0.000	0.000	0.000
104	A	1437	THR	0	0.035	0.023	19.266	-0.590	-0.590	0.000	0.000	0.000	0.000
105	A	1438	MET	0	-0.046	-0.012	18.789	0.658	0.658	0.000	0.000	0.000	0.000
106	A	1439	ILE	0	0.021	0.009	18.407	-0.671	-0.671	0.000	0.000	0.000	0.000
107	A	1440	ILE	0	-0.021	-0.013	16.351	0.479	0.479	0.000	0.000	0.000	0.000
108	A	1441	TYR	0	0.041	-0.001	18.262	-0.355	-0.355	0.000	0.000	0.000	0.000
109	A	1442	ALA	0	0.009	-0.008	18.252	0.256	0.256	0.000	0.000	0.000	0.000
110	A	1443	ALA	0	0.052	0.053	20.231	-0.271	-0.271	0.000	0.000	0.000	0.000
111	A	1444	THR	0	-0.008	-0.004	20.687	-0.141	-0.141	0.000	0.000	0.000	0.000
112	A	1445	PRO	0	0.073	0.017	15.461	-0.434	-0.434	0.000	0.000	0.000	0.000
113	A	1446	ILE	0	0.000	0.010	16.060	-1.086	-1.086	0.000	0.000	0.000	0.000
114	A	1447	ASP	-1	-0.829	-0.898	17.671	-14.518	-14.518	0.000	0.000	0.000	0.000
115	A	1448	PHE	0	0.046	0.013	12.140	-0.369	-0.369	0.000	0.000	0.000	0.000
116	A	1449	VAL	0	0.028	0.010	11.808	-0.786	-0.786	0.000	0.000	0.000	0.000
117	A	1450	GLY	0	-0.034	-0.021	12.653	-0.531	-0.531	0.000	0.000	0.000	0.000
118	A	1451	ALA	0	0.041	0.027	15.183	0.532	0.532	0.000	0.000	0.000	0.000
119	A	1452	VAL	0	0.044	0.019	8.774	0.226	0.226	0.000	0.000	0.000	0.000
120	A	1453	LYS	1	0.912	0.951	9.915	21.593	21.593	0.000	0.000	0.000	0.000
121	A	1454	THR	0	0.008	0.016	11.103	0.397	0.397	0.000	0.000	0.000	0.000
122	A	1455	CYS	0	-0.005	-0.011	12.145	0.740	0.740	0.000	0.000	0.000	0.000
123	A	1456	ASN	0	-0.001	-0.019	6.634	-0.357	-0.357	0.000	0.000	0.000	0.000
124	A	1457	LYS	1	0.901	0.962	9.687	16.445	16.445	0.000	0.000	0.000	0.000
125	A	1458	TYR	0	0.011	-0.038	12.194	0.636	0.636	0.000	0.000	0.000	0.000
126	A	1459	ALA	0	0.001	-0.015	9.884	0.466	0.466	0.000	0.000	0.000	0.000
127	A	1460	LYS	1	0.902	0.954	8.858	20.361	20.361	0.000	0.000	0.000	0.000
128	A	1461	ASP	-1	-0.894	-0.940	10.924	-14.657	-14.657	0.000	0.000	0.000	0.000
129	A	1462	ASN	0	-0.109	-0.049	14.194	1.451	1.451	0.000	0.000	0.000	0.000
130	A	1463	PRO	0	0.057	0.030	12.137	-0.032	-0.032	0.000	0.000	0.000	0.000
131	A	1464	LYS	1	0.951	0.974	13.544	11.757	11.757	0.000	0.000	0.000	0.000
132	A	1465	GLU	-1	-0.932	-0.981	16.430	-11.839	-11.839	0.000	0.000	0.000	0.000
133	A	1466	ILE	0	-0.001	0.009	12.614	0.327	0.327	0.000	0.000	0.000	0.000
134	A	1467	VAL	0	-0.022	0.011	11.812	-0.743	-0.743	0.000	0.000	0.000	0.000
135	A	1468	LEU	0	0.008	0.007	8.680	0.533	0.533	0.000	0.000	0.000	0.000
136	A	1469	ARG	1	0.879	0.936	8.911	18.973	18.973	0.000	0.000	0.000	0.000
137	A	1470	VAL	0	0.040	0.025	9.596	0.684	0.684	0.000	0.000	0.000	0.000
138	A	1471	CYS	0	-0.044	-0.021	12.116	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	1472	SER	0	0.050	0.016	15.216	-0.394	-0.394	0.000	0.000	0.000	0.000
140	A	1473	ILE	0	-0.044	-0.028	17.610	0.297	0.297	0.000	0.000	0.000	0.000
141	A	1474	ILE	0	0.005	-0.007	20.146	-0.188	-0.188	0.000	0.000	0.000	0.000
142	A	1475	ASP	-1	-0.880	-0.930	22.868	-11.763	-11.763	0.000	0.000	0.000	0.000
143	A	1476	GLY	0	-0.056	-0.022	23.556	0.454	0.454	0.000	0.000	0.000	0.000
144	A	1477	ASP	-1	-0.831	-0.908	24.761	-11.736	-11.736	0.000	0.000	0.000	0.000
145	A	1478	ASN	0	-0.064	-0.061	24.838	-0.647	-0.647	0.000	0.000	0.000	0.000
146	A	1479	PRO	0	-0.028	-0.007	24.451	0.439	0.439	0.000	0.000	0.000	0.000
147	A	1480	ILE	0	-0.020	-0.001	26.973	0.462	0.462	0.000	0.000	0.000	0.000
148	A	1481	SER	0	0.083	0.031	29.033	-0.202	-0.202	0.000	0.000	0.000	0.000
149	A	1482	ILE	0	-0.001	-0.006	30.040	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	1483	TYR	0	0.013	0.002	26.361	0.024	0.024	0.000	0.000	0.000	0.000
151	A	1484	ASN	0	0.071	0.055	28.063	-0.586	-0.586	0.000	0.000	0.000	0.000
152	A	1485	PRO	0	-0.028	-0.019	28.741	-0.247	-0.247	0.000	0.000	0.000	0.000
153	A	1486	ILE	0	0.018	0.019	25.693	-0.079	-0.079	0.000	0.000	0.000	0.000
154	A	1487	SER	0	0.020	0.000	23.834	-0.153	-0.153	0.000	0.000	0.000	0.000
155	A	1488	LYS	1	0.965	0.992	24.934	9.747	9.747	0.000	0.000	0.000	0.000
156	A	1489	GLU	-1	-0.923	-0.961	27.142	-10.468	-10.468	0.000	0.000	0.000	0.000
157	A	1490	PHE	0	-0.015	-0.018	19.309	-0.156	-0.156	0.000	0.000	0.000	0.000
158	A	1491	LYS	1	0.895	0.954	20.801	14.379	14.379	0.000	0.000	0.000	0.000
159	A	1492	SER	0	0.015	-0.002	23.666	-0.154	-0.154	0.000	0.000	0.000	0.000
160	A	1493	LYS	1	0.969	0.981	25.501	10.833	10.833	0.000	0.000	0.000	0.000
161	A	1494	PHE	0	-0.021	0.005	16.612	0.005	0.005	0.000	0.000	0.000	0.000
162	A	1495	SER	0	0.013	0.001	22.236	-0.357	-0.357	0.000	0.000	0.000	0.000
163	A	1496	THR	0	-0.101	-0.041	23.664	0.134	0.134	0.000	0.000	0.000	0.000
164	A	1497	LEU	0	-0.046	-0.009	22.398	0.316	0.316	0.000	0.000	0.000	0.000
165	A	1498	SER	0	-0.018	-0.005	20.843	-0.722	-0.722	0.000	0.000	0.000	0.000

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