FMO DATABASE

FMODB ID: G53Z1

Calculation Name: 1HY5-A-Xray372

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: 2023-09-24

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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-915422.12502
FMO2-HF: Nuclear repulsion	869538.035697
FMO2-HF: Total energy	-45884.089323
FMO2-MP2: Total energy	-46013.24871

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:1100:THR)

Summations of interaction energy for fragment #1(A:1100: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.
-3.363	1.16	2.83	-2.65	-4.702	-0.012

Interaction energy analysis for fragmet #1(A:1100:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.021

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

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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	1102	PHE	0	0.035	0.010	2.465	-0.843	1.165	1.928	-1.398	-2.538	-0.009
4	A	1103	SER	0	0.065	0.002	4.242	0.474	0.564	-0.001	0.001	-0.090	0.000
5	A	1104	ASP	-1	-0.899	-0.951	3.754	0.586	0.836	0.002	-0.044	-0.208	0.000
6	A	1105	SER	0	-0.020	0.004	2.405	-3.876	-1.875	0.903	-1.193	-1.711	-0.003
7	A	1106	ILE	0	-0.022	-0.004	4.793	-0.303	-0.238	-0.001	-0.015	-0.049	0.000
8	A	1107	LYS	1	0.971	0.981	8.204	-0.325	-0.325	0.000	0.000	0.000	0.000
9	A	1108	GLN	0	-0.024	-0.011	4.697	0.396	0.505	-0.001	-0.001	-0.106	0.000
10	A	1109	LEU	0	0.027	0.013	8.120	-0.192	-0.192	0.000	0.000	0.000	0.000
11	A	1110	ALA	0	0.040	0.043	9.512	-0.124	-0.124	0.000	0.000	0.000	0.000
12	A	1111	ALA	0	-0.034	-0.011	11.619	-0.078	-0.078	0.000	0.000	0.000	0.000
13	A	1112	GLU	-1	-0.947	-0.971	9.787	1.248	1.248	0.000	0.000	0.000	0.000
14	A	1113	THR	0	-0.076	-0.073	13.230	-0.110	-0.110	0.000	0.000	0.000	0.000
15	A	1114	LEU	0	-0.029	-0.022	15.444	-0.062	-0.062	0.000	0.000	0.000	0.000
16	A	1115	PRO	0	0.043	0.020	16.628	-0.055	-0.055	0.000	0.000	0.000	0.000
17	A	1116	LYS	1	0.893	0.954	18.847	-0.269	-0.269	0.000	0.000	0.000	0.000
18	A	1117	TYR	0	0.042	0.020	17.454	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	1118	MET	0	-0.020	0.025	19.775	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	1119	GLN	0	0.035	0.013	23.470	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	1120	GLN	0	-0.013	-0.015	23.650	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	1121	LEU	0	0.036	0.046	25.087	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	1122	ASN	0	-0.023	-0.002	27.600	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	1123	SER	0	-0.094	-0.083	29.549	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	1124	LEU	0	-0.045	-0.023	30.635	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	1125	ASP	-1	-0.826	-0.918	32.930	0.073	0.073	0.000	0.000	0.000	0.000
27	A	1126	ALA	0	0.063	0.025	36.444	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	1127	GLU	-1	-0.892	-0.943	38.780	0.058	0.058	0.000	0.000	0.000	0.000
29	A	1128	MET	0	-0.059	-0.031	31.328	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	1129	LEU	0	-0.034	-0.029	32.873	0.001	0.001	0.000	0.000	0.000	0.000
31	A	1130	GLN	0	-0.021	-0.016	35.207	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	1131	LYS	1	0.824	0.941	36.444	-0.060	-0.060	0.000	0.000	0.000	0.000
33	A	1132	ASN	0	0.027	0.015	31.644	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	1133	HIS	0	0.055	0.046	31.107	0.009	0.009	0.000	0.000	0.000	0.000
35	A	1134	ASP	-1	-0.808	-0.919	30.763	0.028	0.028	0.000	0.000	0.000	0.000
36	A	1135	GLN	0	-0.013	0.008	29.508	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	1136	PHE	0	0.016	-0.015	27.266	0.008	0.008	0.000	0.000	0.000	0.000
38	A	1137	ALA	0	-0.051	-0.010	26.240	0.006	0.006	0.000	0.000	0.000	0.000
39	A	1138	THR	0	0.004	-0.031	26.359	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	1139	GLY	0	-0.060	-0.037	22.723	0.011	0.011	0.000	0.000	0.000	0.000
41	A	1140	SER	0	0.010	-0.012	19.000	0.008	0.008	0.000	0.000	0.000	0.000
42	A	1141	GLY	0	-0.007	0.014	21.306	0.022	0.022	0.000	0.000	0.000	0.000
43	A	1142	PRO	0	0.024	0.018	22.746	0.000	0.000	0.000	0.000	0.000	0.000
44	A	1143	LEU	0	0.009	0.041	23.321	0.006	0.006	0.000	0.000	0.000	0.000
45	A	1144	ARG	1	0.979	1.009	22.135	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	1145	GLY	0	-0.008	-0.004	19.392	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	1146	SER	0	0.007	-0.048	18.676	0.005	0.005	0.000	0.000	0.000	0.000
48	A	1147	ILE	0	-0.007	0.015	19.873	0.003	0.003	0.000	0.000	0.000	0.000
49	A	1148	THR	0	-0.046	-0.019	16.578	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	1149	GLN	0	0.000	-0.007	13.049	0.018	0.018	0.000	0.000	0.000	0.000
51	A	1150	CYS	0	-0.031	-0.018	15.914	0.006	0.006	0.000	0.000	0.000	0.000
52	A	1151	GLN	0	-0.004	-0.012	17.878	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	1152	GLY	0	0.027	0.023	13.882	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	1153	LEU	0	0.017	0.001	12.604	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	1154	MET	0	-0.034	-0.019	14.626	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	1155	GLN	0	-0.008	-0.005	15.212	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	1156	PHE	0	-0.036	-0.025	10.768	-0.052	-0.052	0.000	0.000	0.000	0.000
58	A	1157	CYS	0	-0.080	-0.020	11.997	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	1158	GLY	0	0.078	0.042	13.454	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	1159	GLY	0	-0.025	-0.022	16.468	0.038	0.038	0.000	0.000	0.000	0.000
61	A	1160	GLU	-1	-0.872	-0.952	19.347	0.059	0.059	0.000	0.000	0.000	0.000
62	A	1161	LEU	0	-0.002	0.006	13.887	0.008	0.008	0.000	0.000	0.000	0.000
63	A	1162	GLN	0	-0.025	0.000	17.185	0.009	0.009	0.000	0.000	0.000	0.000
64	A	1163	ALA	0	-0.018	-0.023	18.531	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	1164	GLU	-1	-0.834	-0.922	21.037	0.086	0.086	0.000	0.000	0.000	0.000
66	A	1165	ALA	0	-0.002	-0.008	18.439	0.004	0.004	0.000	0.000	0.000	0.000
67	A	1166	SER	0	-0.022	-0.006	20.573	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	1167	ALA	0	0.001	0.001	23.053	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	1168	ILE	0	-0.009	0.024	22.478	0.000	0.000	0.000	0.000	0.000	0.000
70	A	1169	LEU	0	-0.032	-0.012	20.764	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	1170	ASN	0	-0.031	-0.019	25.062	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	1171	THR	0	-0.039	-0.029	28.233	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	1172	PRO	0	-0.084	-0.033	30.359	0.002	0.002	0.000	0.000	0.000	0.000
74	A	1173	VAL	0	0.042	0.018	31.237	0.005	0.005	0.000	0.000	0.000	0.000
75	A	1174	CYS	0	-0.041	-0.022	34.201	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	1175	GLY	0	-0.008	0.002	36.829	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	1176	ILE	0	-0.041	-0.016	32.695	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	1177	PRO	0	0.026	0.018	29.890	0.006	0.006	0.000	0.000	0.000	0.000
79	A	1178	PHE	0	0.095	0.047	24.133	0.000	0.000	0.000	0.000	0.000	0.000
80	A	1179	SER	0	0.035	0.017	25.405	0.004	0.004	0.000	0.000	0.000	0.000
81	A	1180	GLN	0	-0.038	-0.036	26.475	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	1181	TRP	0	-0.020	-0.017	28.936	0.001	0.001	0.000	0.000	0.000	0.000
83	A	1182	GLY	0	-0.006	-0.009	25.886	0.007	0.007	0.000	0.000	0.000	0.000
84	A	1183	THR	0	-0.053	-0.036	26.653	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	1184	ILE	0	-0.016	0.001	29.121	0.003	0.003	0.000	0.000	0.000	0.000
86	A	1185	GLY	0	-0.006	0.002	32.143	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	1186	GLY	0	0.024	0.007	34.243	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	1187	ALA	0	0.019	0.006	35.079	0.003	0.003	0.000	0.000	0.000	0.000
89	A	1188	ALA	0	0.037	0.029	33.140	0.002	0.002	0.000	0.000	0.000	0.000
90	A	1189	SER	0	0.065	0.030	34.943	0.003	0.003	0.000	0.000	0.000	0.000
91	A	1190	ALA	0	-0.005	-0.005	36.517	0.001	0.001	0.000	0.000	0.000	0.000
92	A	1191	TYR	0	0.027	0.018	37.944	0.001	0.001	0.000	0.000	0.000	0.000
93	A	1192	VAL	0	0.024	0.009	35.976	0.002	0.002	0.000	0.000	0.000	0.000
94	A	1193	ALA	0	-0.072	-0.018	39.255	0.001	0.001	0.000	0.000	0.000	0.000
95	A	1194	SER	0	-0.053	-0.055	41.725	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	1195	GLY	0	-0.020	-0.006	43.690	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	1196	VAL	0	-0.054	-0.015	42.746	0.001	0.001	0.000	0.000	0.000	0.000
98	A	1197	ASP	-1	-0.822	-0.890	43.186	0.045	0.045	0.000	0.000	0.000	0.000
99	A	1198	LEU	0	-0.003	-0.005	37.633	0.000	0.000	0.000	0.000	0.000	0.000
100	A	1199	THR	0	-0.018	-0.033	38.518	0.006	0.006	0.000	0.000	0.000	0.000
101	A	1200	GLN	0	-0.085	-0.053	38.509	0.003	0.003	0.000	0.000	0.000	0.000
102	A	1201	ALA	0	0.082	0.033	35.857	0.003	0.003	0.000	0.000	0.000	0.000
103	A	1202	ALA	0	0.008	0.009	34.028	0.004	0.004	0.000	0.000	0.000	0.000
104	A	1203	ASN	0	-0.010	-0.019	33.510	0.012	0.012	0.000	0.000	0.000	0.000
105	A	1204	GLU	-1	-0.823	-0.910	33.753	0.049	0.049	0.000	0.000	0.000	0.000
106	A	1205	ILE	0	-0.008	-0.005	28.564	0.006	0.006	0.000	0.000	0.000	0.000
107	A	1206	LYS	1	0.864	0.945	28.885	-0.084	-0.084	0.000	0.000	0.000	0.000
108	A	1207	GLY	0	0.033	0.025	29.298	0.011	0.011	0.000	0.000	0.000	0.000
109	A	1208	LEU	0	0.018	0.012	27.120	0.010	0.010	0.000	0.000	0.000	0.000
110	A	1209	ALA	0	-0.001	-0.011	24.891	0.013	0.013	0.000	0.000	0.000	0.000
111	A	1210	GLN	0	-0.019	-0.019	24.817	0.018	0.018	0.000	0.000	0.000	0.000
112	A	1211	GLN	0	-0.099	-0.056	25.503	0.013	0.013	0.000	0.000	0.000	0.000
113	A	1212	MET	0	0.039	0.015	20.898	0.011	0.011	0.000	0.000	0.000	0.000
114	A	1213	GLN	0	0.050	0.028	20.664	0.030	0.030	0.000	0.000	0.000	0.000
115	A	1214	LYS	1	0.915	0.971	21.302	-0.092	-0.092	0.000	0.000	0.000	0.000
116	A	1215	LEU	0	0.038	0.033	17.828	0.006	0.006	0.000	0.000	0.000	0.000
117	A	1216	LEU	0	-0.032	-0.022	16.702	0.039	0.039	0.000	0.000	0.000	0.000
118	A	1217	SER	0	-0.060	-0.040	16.960	0.032	0.032	0.000	0.000	0.000	0.000
119	A	1218	LEU	0	-0.039	-0.007	17.771	0.004	0.004	0.000	0.000	0.000	0.000
120	A	1219	MET	0	-0.102	-0.029	12.969	0.067	0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1100:THR)