FMO DATABASE

FMODB ID: 3N5ZL

Calculation Name: 1HY5-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HY5

Chain ID: A

ChEMBL ID:

UniProt ID: P31493

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	122
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-920567.153213
FMO2-HF: Nuclear repulsion	874512.127067
FMO2-HF: Total energy	-46055.026146
FMO2-MP2: Total energy	-46184.727713

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:1099:ACE )

Summations of interaction energy for fragment #1(A:1099:ACE )

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.
0.488	1.359	-0.008	-0.425	-0.438	-0.001

Interaction energy analysis for fragmet #1(A:1099:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.002

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	1101	SER	0	0.051	0.041	3.813	1.106	1.977	-0.008	-0.425	-0.438	-0.001
4	A	1102	PHE	0	0.039	0.015	7.305	-0.116	-0.116	0.000	0.000	0.000	0.000
5	A	1103	SER	0	0.067	0.003	10.468	0.019	0.019	0.000	0.000	0.000	0.000
6	A	1104	ASP	-1	-0.902	-0.952	7.649	-0.824	-0.824	0.000	0.000	0.000	0.000
7	A	1105	SER	0	-0.010	0.011	7.738	0.034	0.034	0.000	0.000	0.000	0.000
8	A	1106	ILE	0	-0.026	-0.006	9.836	0.135	0.135	0.000	0.000	0.000	0.000
9	A	1107	LYS	1	0.970	0.979	12.339	0.501	0.501	0.000	0.000	0.000	0.000
10	A	1108	GLN	0	-0.020	-0.007	7.044	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	1109	LEU	0	0.024	0.012	12.074	0.084	0.084	0.000	0.000	0.000	0.000
12	A	1110	ALA	0	0.041	0.042	14.320	0.076	0.076	0.000	0.000	0.000	0.000
13	A	1111	ALA	0	-0.031	-0.008	14.761	0.052	0.052	0.000	0.000	0.000	0.000
14	A	1112	GLU	-1	-0.946	-0.971	12.396	-0.438	-0.438	0.000	0.000	0.000	0.000
15	A	1113	THR	0	-0.084	-0.076	16.737	0.043	0.043	0.000	0.000	0.000	0.000
16	A	1114	LEU	0	-0.030	-0.024	19.751	0.033	0.033	0.000	0.000	0.000	0.000
17	A	1115	PRO	0	0.042	0.021	20.141	0.026	0.026	0.000	0.000	0.000	0.000
18	A	1116	LYS	1	0.893	0.953	22.594	0.145	0.145	0.000	0.000	0.000	0.000
19	A	1117	TYR	0	0.039	0.018	22.524	0.010	0.010	0.000	0.000	0.000	0.000
20	A	1118	MET	0	-0.013	0.027	23.452	0.016	0.016	0.000	0.000	0.000	0.000
21	A	1119	GLN	0	0.034	0.014	27.005	0.009	0.009	0.000	0.000	0.000	0.000
22	A	1120	GLN	0	-0.019	-0.017	28.037	0.001	0.001	0.000	0.000	0.000	0.000
23	A	1121	LEU	0	0.039	0.047	29.690	0.009	0.009	0.000	0.000	0.000	0.000
24	A	1122	ASN	0	-0.029	-0.003	31.490	0.002	0.002	0.000	0.000	0.000	0.000
25	A	1123	SER	0	-0.092	-0.084	33.405	0.006	0.006	0.000	0.000	0.000	0.000
26	A	1124	LEU	0	-0.046	-0.023	35.215	0.004	0.004	0.000	0.000	0.000	0.000
27	A	1125	ASP	-1	-0.824	-0.917	37.262	-0.052	-0.052	0.000	0.000	0.000	0.000
28	A	1126	ALA	0	0.060	0.023	41.005	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	1127	GLU	-1	-0.887	-0.941	43.633	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	1128	MET	0	-0.053	-0.029	35.610	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	1129	LEU	0	-0.038	-0.031	37.965	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	1130	GLN	0	-0.019	-0.017	40.175	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	1131	LYS	1	0.820	0.941	41.281	0.048	0.048	0.000	0.000	0.000	0.000
34	A	1132	ASN	0	0.025	0.014	36.571	0.002	0.002	0.000	0.000	0.000	0.000
35	A	1133	HIS	0	0.058	0.047	36.537	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	1134	ASP	-1	-0.808	-0.918	36.219	-0.070	-0.070	0.000	0.000	0.000	0.000
37	A	1135	GLN	0	-0.010	0.009	34.732	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	1136	PHE	0	0.012	-0.017	32.461	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	1137	ALA	0	-0.049	-0.009	31.637	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	1138	THR	0	0.004	-0.032	31.867	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	1139	GLY	0	-0.062	-0.037	28.337	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	1140	SER	0	0.010	-0.011	24.307	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	1141	GLY	0	-0.005	0.015	26.619	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	1142	PRO	0	0.026	0.018	27.668	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	1143	LEU	0	0.014	0.045	28.398	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	1144	ARG	1	0.975	1.005	27.795	0.118	0.118	0.000	0.000	0.000	0.000
47	A	1145	GLY	0	-0.007	-0.003	24.880	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	1146	SER	0	0.013	-0.048	24.038	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	1147	ILE	0	-0.007	0.017	25.004	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	1148	THR	0	-0.046	-0.019	22.167	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	1149	GLN	0	-0.001	-0.007	18.514	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	1150	CYS	0	-0.037	-0.020	21.183	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	1151	GLN	0	0.001	-0.012	23.330	0.011	0.011	0.000	0.000	0.000	0.000
54	A	1152	GLY	0	0.024	0.022	19.735	0.002	0.002	0.000	0.000	0.000	0.000
55	A	1153	LEU	0	0.019	0.002	17.573	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	1154	MET	0	-0.039	-0.019	20.001	0.010	0.010	0.000	0.000	0.000	0.000
57	A	1155	GLN	0	-0.018	-0.006	21.497	0.013	0.013	0.000	0.000	0.000	0.000
58	A	1156	PHE	0	-0.041	-0.028	16.794	0.000	0.000	0.000	0.000	0.000	0.000
59	A	1157	CYS	0	-0.076	-0.018	16.947	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	1158	GLY	0	0.079	0.043	18.419	0.023	0.023	0.000	0.000	0.000	0.000
61	A	1159	GLY	0	-0.026	-0.024	20.740	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	1160	GLU	-1	-0.873	-0.952	22.866	-0.103	-0.103	0.000	0.000	0.000	0.000
63	A	1161	LEU	0	-0.002	0.006	17.789	0.000	0.000	0.000	0.000	0.000	0.000
64	A	1162	GLN	0	-0.024	0.003	21.980	0.004	0.004	0.000	0.000	0.000	0.000
65	A	1163	ALA	0	-0.013	-0.023	23.199	0.009	0.009	0.000	0.000	0.000	0.000
66	A	1164	GLU	-1	-0.833	-0.923	24.976	-0.102	-0.102	0.000	0.000	0.000	0.000
67	A	1165	ALA	0	-0.002	-0.009	23.275	0.004	0.004	0.000	0.000	0.000	0.000
68	A	1166	SER	0	-0.018	-0.006	25.419	0.009	0.009	0.000	0.000	0.000	0.000
69	A	1167	ALA	0	0.004	0.000	28.260	0.007	0.007	0.000	0.000	0.000	0.000
70	A	1168	ILE	0	-0.014	0.024	26.804	0.006	0.006	0.000	0.000	0.000	0.000
71	A	1169	LEU	0	-0.037	-0.014	26.365	0.006	0.006	0.000	0.000	0.000	0.000
72	A	1170	ASN	0	-0.028	-0.018	30.384	0.007	0.007	0.000	0.000	0.000	0.000
73	A	1171	THR	0	-0.038	-0.028	33.339	0.007	0.007	0.000	0.000	0.000	0.000
74	A	1172	PRO	0	-0.089	-0.033	35.384	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	1173	VAL	0	0.044	0.016	36.152	0.000	0.000	0.000	0.000	0.000	0.000
76	A	1174	CYS	0	-0.043	-0.024	39.175	0.002	0.002	0.000	0.000	0.000	0.000
77	A	1175	GLY	0	-0.006	0.004	41.988	0.002	0.002	0.000	0.000	0.000	0.000
78	A	1176	ILE	0	-0.041	-0.016	38.222	0.000	0.000	0.000	0.000	0.000	0.000
79	A	1177	PRO	0	0.021	0.016	35.562	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	1178	PHE	0	0.100	0.049	29.104	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	1179	SER	0	0.040	0.020	31.155	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	1180	GLN	0	-0.037	-0.034	32.079	0.002	0.002	0.000	0.000	0.000	0.000
83	A	1181	TRP	0	-0.023	-0.020	34.381	0.003	0.003	0.000	0.000	0.000	0.000
84	A	1182	GLY	0	-0.010	-0.011	31.430	0.000	0.000	0.000	0.000	0.000	0.000
85	A	1183	THR	0	-0.053	-0.036	32.311	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	1184	ILE	0	-0.014	0.001	34.797	0.004	0.004	0.000	0.000	0.000	0.000
87	A	1185	GLY	0	-0.008	0.001	37.855	0.000	0.000	0.000	0.000	0.000	0.000
88	A	1186	GLY	0	0.023	0.009	40.131	0.002	0.002	0.000	0.000	0.000	0.000
89	A	1187	ALA	0	0.022	0.006	40.869	0.002	0.002	0.000	0.000	0.000	0.000
90	A	1188	ALA	0	0.039	0.030	38.630	0.002	0.002	0.000	0.000	0.000	0.000
91	A	1189	SER	0	0.053	0.026	40.590	0.001	0.001	0.000	0.000	0.000	0.000
92	A	1190	ALA	0	0.004	-0.003	42.113	0.003	0.003	0.000	0.000	0.000	0.000
93	A	1191	TYR	0	0.029	0.019	43.343	0.002	0.002	0.000	0.000	0.000	0.000
94	A	1192	VAL	0	0.024	0.010	41.366	0.002	0.002	0.000	0.000	0.000	0.000
95	A	1193	ALA	0	-0.074	-0.017	44.664	0.002	0.002	0.000	0.000	0.000	0.000
96	A	1194	SER	0	-0.049	-0.054	47.253	0.002	0.002	0.000	0.000	0.000	0.000
97	A	1195	GLY	0	-0.025	-0.007	49.071	0.002	0.002	0.000	0.000	0.000	0.000
98	A	1196	VAL	0	-0.054	-0.016	47.829	0.001	0.001	0.000	0.000	0.000	0.000
99	A	1197	ASP	-1	-0.819	-0.889	47.933	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	1198	LEU	0	-0.005	-0.005	42.818	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	1199	THR	0	-0.022	-0.036	43.319	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	1200	GLN	0	-0.083	-0.054	43.055	0.000	0.000	0.000	0.000	0.000	0.000
103	A	1201	ALA	0	0.084	0.035	40.895	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	1202	ALA	0	0.005	0.008	38.772	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	1203	ASN	0	-0.011	-0.020	38.011	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	1204	GLU	-1	-0.825	-0.912	38.138	-0.062	-0.062	0.000	0.000	0.000	0.000
107	A	1205	ILE	0	-0.008	-0.004	33.422	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	1206	LYS	1	0.872	0.948	33.383	0.059	0.059	0.000	0.000	0.000	0.000
109	A	1207	GLY	0	0.032	0.026	33.338	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	1208	LEU	0	0.020	0.012	31.646	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	1209	ALA	0	-0.003	-0.013	29.191	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	1210	GLN	0	-0.022	-0.021	28.680	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	1211	GLN	0	-0.099	-0.056	29.174	0.002	0.002	0.000	0.000	0.000	0.000
114	A	1212	MET	0	0.039	0.017	25.033	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	1213	GLN	0	0.051	0.028	23.692	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	1214	LYS	1	0.915	0.972	24.353	0.090	0.090	0.000	0.000	0.000	0.000
117	A	1215	LEU	0	0.040	0.036	21.616	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	1216	LEU	0	-0.017	-0.014	19.780	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	1217	SER	0	-0.044	-0.034	19.786	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	1218	LEU	0	-0.035	-0.008	20.919	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	1219	MET	0	-0.139	-0.064	16.089	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	1220	NME	0	-0.003	0.017	15.954	-0.030	-0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1099:ACE )