FMO DATABASE

FMODB ID: NNYJQ

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:

Apendix: None

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	120
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-916323.36903
FMO2-HF: Nuclear repulsion	870437.850134
FMO2-HF: Total energy	-45885.518896
FMO2-MP2: Total energy	-46014.430644

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.
-6.838	-1.225	2.408	-3.571	-4.452	-0.002

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 : 0.048 / q_NPA : 0.026

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	1102	PHE	0	0.034	0.025	3.288	1.040	4.101	0.252	-1.658	-1.655	0.006
4	A	1103	SER	0	0.050	0.019	5.326	0.046	0.140	-0.001	-0.003	-0.090	0.000
5	A	1104	ASP	-1	-0.782	-0.859	3.892	1.124	1.419	0.004	-0.110	-0.190	0.000
6	A	1105	SER	0	-0.005	-0.007	2.308	-8.218	-6.334	2.152	-1.748	-2.289	-0.008
7	A	1106	ILE	0	-0.050	-0.011	3.939	-0.464	-0.321	0.002	-0.051	-0.094	0.000
8	A	1107	LYS	1	0.877	0.917	7.630	-1.173	-1.173	0.000	0.000	0.000	0.000
9	A	1108	GLN	0	-0.050	-0.023	4.939	0.313	0.449	-0.001	-0.001	-0.134	0.000
10	A	1109	LEU	0	0.018	0.012	7.308	-0.151	-0.151	0.000	0.000	0.000	0.000
11	A	1110	ALA	0	0.029	0.023	9.105	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	1111	ALA	0	-0.008	-0.017	10.832	-0.049	-0.049	0.000	0.000	0.000	0.000
13	A	1112	GLU	-1	-0.906	-0.946	9.112	0.292	0.292	0.000	0.000	0.000	0.000
14	A	1113	THR	0	-0.083	-0.059	12.682	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	1114	LEU	0	0.016	-0.001	15.007	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	1115	PRO	0	0.034	0.023	16.128	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	1116	LYS	1	0.867	0.944	18.397	-0.090	-0.090	0.000	0.000	0.000	0.000
18	A	1117	TYR	0	0.029	0.005	16.457	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	1118	MET	0	0.010	0.020	19.168	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	1119	GLN	0	0.024	0.017	22.939	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	1120	GLN	0	-0.027	-0.008	23.048	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	1121	LEU	0	0.016	0.020	24.185	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	1122	ASN	0	-0.012	-0.025	26.932	0.003	0.003	0.000	0.000	0.000	0.000
24	A	1123	SER	0	-0.084	-0.056	28.884	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	1124	LEU	0	-0.007	0.005	29.601	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	1125	ASP	-1	-0.764	-0.887	32.611	0.031	0.031	0.000	0.000	0.000	0.000
27	A	1126	ALA	0	0.031	0.020	35.978	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	1127	GLU	-1	-0.812	-0.894	38.273	0.014	0.014	0.000	0.000	0.000	0.000
29	A	1128	MET	0	-0.015	-0.010	31.787	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	1129	LEU	0	-0.034	-0.021	32.841	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	1130	GLN	0	-0.020	-0.019	34.695	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	1131	LYS	1	0.737	0.863	36.552	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	1132	ASN	0	-0.012	-0.005	31.465	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	1133	HIS	0	-0.005	0.016	31.011	0.002	0.002	0.000	0.000	0.000	0.000
35	A	1134	ASP	-1	-0.797	-0.920	30.243	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	1135	GLN	0	0.004	0.005	29.387	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	1136	PHE	0	-0.006	-0.031	26.748	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	1137	ALA	0	0.012	0.026	25.632	0.000	0.000	0.000	0.000	0.000	0.000
39	A	1138	THR	0	-0.002	-0.012	26.253	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	1139	GLY	0	-0.038	-0.024	22.537	0.003	0.003	0.000	0.000	0.000	0.000
41	A	1140	SER	0	-0.002	-0.002	18.622	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	1141	GLY	0	0.029	0.030	20.834	0.013	0.013	0.000	0.000	0.000	0.000
43	A	1142	PRO	0	-0.011	-0.001	22.320	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	1143	LEU	0	0.044	0.039	22.717	0.010	0.010	0.000	0.000	0.000	0.000
45	A	1144	ARG	1	0.967	0.975	20.451	0.088	0.088	0.000	0.000	0.000	0.000
46	A	1145	GLY	0	-0.021	0.017	18.881	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	1146	SER	0	0.021	-0.024	18.001	0.002	0.002	0.000	0.000	0.000	0.000
48	A	1147	ILE	0	0.012	0.025	18.872	0.012	0.012	0.000	0.000	0.000	0.000
49	A	1148	THR	0	-0.062	-0.041	15.564	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	1149	GLN	0	0.010	0.005	12.592	0.011	0.011	0.000	0.000	0.000	0.000
51	A	1150	CYS	0	-0.041	-0.016	14.977	0.035	0.035	0.000	0.000	0.000	0.000
52	A	1151	GLN	0	-0.005	-0.015	17.547	0.005	0.005	0.000	0.000	0.000	0.000
53	A	1152	GLY	0	0.007	0.009	13.403	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	1153	LEU	0	0.007	-0.016	12.102	0.023	0.023	0.000	0.000	0.000	0.000
55	A	1154	MET	0	-0.031	-0.017	14.309	0.007	0.007	0.000	0.000	0.000	0.000
56	A	1155	GLN	0	0.000	0.008	15.462	0.002	0.002	0.000	0.000	0.000	0.000
57	A	1156	PHE	0	-0.024	-0.014	11.168	-0.048	-0.048	0.000	0.000	0.000	0.000
58	A	1157	CYS	0	-0.061	-0.027	11.368	0.152	0.152	0.000	0.000	0.000	0.000
59	A	1158	GLY	0	0.052	0.026	13.616	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	1159	GLY	0	0.003	-0.003	16.796	0.037	0.037	0.000	0.000	0.000	0.000
61	A	1160	GLU	-1	-0.895	-0.961	19.589	0.164	0.164	0.000	0.000	0.000	0.000
62	A	1161	LEU	0	0.002	0.010	13.152	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	1162	GLN	0	-0.038	-0.006	17.382	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	1163	ALA	0	0.008	-0.004	18.464	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	1164	GLU	-1	-0.735	-0.860	20.790	0.101	0.101	0.000	0.000	0.000	0.000
66	A	1165	ALA	0	0.020	0.013	18.070	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	1166	SER	0	-0.010	-0.007	20.177	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	1167	ALA	0	0.006	0.007	22.777	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	1168	ILE	0	-0.007	0.000	21.516	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	1169	LEU	0	-0.037	-0.019	20.224	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	1170	ASN	0	-0.052	-0.037	24.483	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	1171	THR	0	-0.011	-0.002	27.757	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	1172	PRO	0	-0.072	-0.023	29.820	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	1173	VAL	0	0.019	0.019	30.463	0.004	0.004	0.000	0.000	0.000	0.000
75	A	1174	CYS	0	-0.061	-0.048	33.363	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	1175	GLY	0	-0.009	0.004	36.190	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	1176	ILE	0	-0.045	-0.021	32.414	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	1177	PRO	0	-0.002	-0.001	29.595	0.003	0.003	0.000	0.000	0.000	0.000
79	A	1178	PHE	0	0.060	0.030	23.352	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	1179	SER	0	0.022	0.000	24.998	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	1180	GLN	0	-0.017	-0.020	25.935	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	1181	TRP	0	0.007	-0.012	28.439	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	1182	GLY	0	-0.012	0.003	25.033	0.001	0.001	0.000	0.000	0.000	0.000
84	A	1183	THR	0	-0.078	-0.057	25.692	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	1184	ILE	0	0.010	0.020	28.455	0.005	0.005	0.000	0.000	0.000	0.000
86	A	1185	GLY	0	-0.007	-0.001	31.697	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	1186	GLY	0	0.019	0.014	33.491	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	1187	ALA	0	0.010	-0.006	34.401	0.002	0.002	0.000	0.000	0.000	0.000
89	A	1188	ALA	0	0.043	0.039	32.210	0.002	0.002	0.000	0.000	0.000	0.000
90	A	1189	SER	0	0.066	0.027	34.110	0.001	0.001	0.000	0.000	0.000	0.000
91	A	1190	ALA	0	-0.027	-0.008	35.730	0.001	0.001	0.000	0.000	0.000	0.000
92	A	1191	TYR	0	0.031	0.016	37.083	0.001	0.001	0.000	0.000	0.000	0.000
93	A	1192	VAL	0	-0.004	0.012	35.220	0.002	0.002	0.000	0.000	0.000	0.000
94	A	1193	ALA	0	-0.047	-0.023	38.501	0.001	0.001	0.000	0.000	0.000	0.000
95	A	1194	SER	0	-0.059	-0.045	41.295	0.000	0.000	0.000	0.000	0.000	0.000
96	A	1195	GLY	0	-0.017	-0.006	42.984	0.000	0.000	0.000	0.000	0.000	0.000
97	A	1196	VAL	0	-0.042	-0.014	42.413	0.002	0.002	0.000	0.000	0.000	0.000
98	A	1197	ASP	-1	-0.815	-0.887	42.211	0.022	0.022	0.000	0.000	0.000	0.000
99	A	1198	LEU	0	0.009	0.007	37.040	0.001	0.001	0.000	0.000	0.000	0.000
100	A	1199	THR	0	-0.046	-0.049	37.474	0.003	0.003	0.000	0.000	0.000	0.000
101	A	1200	GLN	0	-0.084	-0.045	37.702	0.002	0.002	0.000	0.000	0.000	0.000
102	A	1201	ALA	0	0.085	0.027	34.777	0.003	0.003	0.000	0.000	0.000	0.000
103	A	1202	ALA	0	-0.011	0.001	33.260	0.003	0.003	0.000	0.000	0.000	0.000
104	A	1203	ASN	0	0.002	-0.013	32.662	0.008	0.008	0.000	0.000	0.000	0.000
105	A	1204	GLU	-1	-0.750	-0.859	32.802	0.036	0.036	0.000	0.000	0.000	0.000
106	A	1205	ILE	0	0.002	0.001	27.927	0.006	0.006	0.000	0.000	0.000	0.000
107	A	1206	LYS	1	0.785	0.904	28.234	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	1207	GLY	0	0.014	0.009	28.642	0.009	0.009	0.000	0.000	0.000	0.000
109	A	1208	LEU	0	0.018	0.001	26.241	0.010	0.010	0.000	0.000	0.000	0.000
110	A	1209	ALA	0	-0.019	-0.016	24.193	0.011	0.011	0.000	0.000	0.000	0.000
111	A	1210	GLN	0	0.013	-0.003	23.824	0.011	0.011	0.000	0.000	0.000	0.000
112	A	1211	GLN	0	-0.047	-0.025	24.804	0.010	0.010	0.000	0.000	0.000	0.000
113	A	1212	MET	0	-0.001	-0.002	19.889	0.014	0.014	0.000	0.000	0.000	0.000
114	A	1213	GLN	0	0.040	0.025	19.725	0.025	0.025	0.000	0.000	0.000	0.000
115	A	1214	LYS	1	0.801	0.911	20.553	-0.090	-0.090	0.000	0.000	0.000	0.000
116	A	1215	LEU	0	0.007	0.008	16.734	0.022	0.022	0.000	0.000	0.000	0.000
117	A	1216	LEU	0	0.011	0.012	15.228	0.050	0.050	0.000	0.000	0.000	0.000
118	A	1217	SER	0	-0.064	-0.040	16.355	0.057	0.057	0.000	0.000	0.000	0.000
119	A	1218	LEU	0	-0.040	-0.006	17.434	0.009	0.009	0.000	0.000	0.000	0.000
120	A	1219	MET	0	-0.112	-0.039	12.243	0.149	0.149	0.000	0.000	0.000	0.000

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