FMO DATABASE

FMODB ID: 17JKZ

Calculation Name: 1T62-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T62

Chain ID: A

ChEMBL ID:

UniProt ID: Q82ZD1

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	OptHSide
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	158
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1585294.829014
FMO2-HF: Nuclear repulsion	1518975.243543
FMO2-HF: Total energy	-66319.585471
FMO2-MP2: Total energy	-66507.335383

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:1001:MET)

Summations of interaction energy for fragment #1(A:1001:MET)

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.
-29.946	-29.895	29.096	-12.735	-16.41	0.001

Interaction energy analysis for fragmet #1(A:1001:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.048

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	1003	LYS	1	0.989	0.983	2.964	-5.486	-3.306	0.079	-0.900	-1.359	0.003
4	A	1004	ASN	0	-0.020	-0.009	2.587	-4.190	-1.551	1.701	-1.727	-2.612	-0.016
5	A	1005	VAL	0	0.061	0.028	4.014	0.225	0.673	0.001	-0.145	-0.303	0.000
6	A	1006	GLU	-1	-0.920	-0.943	6.015	0.920	0.920	0.000	0.000	0.000	0.000
7	A	1007	VAL	0	-0.042	-0.031	7.577	0.055	0.055	0.000	0.000	0.000	0.000
8	A	1008	PHE	0	-0.017	-0.013	8.091	0.020	0.020	0.000	0.000	0.000	0.000
9	A	1009	TRP	0	0.038	0.008	9.774	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	1010	GLN	0	-0.011	-0.010	11.722	0.018	0.018	0.000	0.000	0.000	0.000
11	A	1011	ASN	0	-0.038	-0.032	12.777	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	1012	PHE	0	0.020	0.002	14.047	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	1013	LEU	0	0.002	0.003	15.696	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	1014	ASP	-1	-0.866	-0.933	17.252	0.128	0.128	0.000	0.000	0.000	0.000
15	A	1015	LYS	1	0.745	0.874	15.823	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	1016	HIS	0	-0.102	-0.056	19.128	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	1017	GLU	-1	-1.003	-0.991	21.815	0.040	0.040	0.000	0.000	0.000	0.000
18	A	1018	LEU	0	-0.051	-0.028	19.991	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	1019	ASP	-1	-0.945	-0.967	20.328	0.060	0.060	0.000	0.000	0.000	0.000
20	A	1020	MET	0	-0.021	-0.015	18.445	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	1021	LEU	0	0.004	0.018	16.309	0.012	0.012	0.000	0.000	0.000	0.000
22	A	1022	MET	0	-0.021	-0.012	8.456	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	1023	PRO	0	-0.037	0.006	12.195	0.008	0.008	0.000	0.000	0.000	0.000
24	A	1024	ASP	-1	-0.865	-0.921	12.013	-0.382	-0.382	0.000	0.000	0.000	0.000
25	A	1025	VAL	0	-0.056	-0.050	6.331	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	1026	TRP	0	-0.039	-0.031	9.340	-0.120	-0.120	0.000	0.000	0.000	0.000
27	A	1027	MET	0	0.009	0.031	6.967	0.102	0.102	0.000	0.000	0.000	0.000
28	A	1028	PHE	0	0.017	-0.003	10.573	0.118	0.118	0.000	0.000	0.000	0.000
29	A	1029	GLY	0	0.004	-0.034	13.218	-0.088	-0.088	0.000	0.000	0.000	0.000
30	A	1030	ASP	-1	-0.919	-0.973	15.492	-0.572	-0.572	0.000	0.000	0.000	0.000
31	A	1031	GLY	0	0.037	0.028	12.565	0.019	0.019	0.000	0.000	0.000	0.000
32	A	1032	SER	0	-0.092	-0.060	11.571	-0.175	-0.175	0.000	0.000	0.000	0.000
33	A	1033	SER	0	0.013	-0.001	9.372	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	1034	GLU	-1	-0.840	-0.901	10.869	-0.808	-0.808	0.000	0.000	0.000	0.000
35	A	1035	MET	0	0.024	0.048	13.834	0.021	0.021	0.000	0.000	0.000	0.000
36	A	1036	GLY	0	0.100	0.058	11.049	0.051	0.051	0.000	0.000	0.000	0.000
37	A	1037	ASN	0	-0.026	-0.021	9.132	-0.087	-0.087	0.000	0.000	0.000	0.000
38	A	1038	ARG	1	0.833	0.911	11.625	0.481	0.481	0.000	0.000	0.000	0.000
39	A	1039	LEU	0	0.015	-0.013	15.176	0.072	0.072	0.000	0.000	0.000	0.000
40	A	1040	GLY	0	0.062	0.034	12.073	0.049	0.049	0.000	0.000	0.000	0.000
41	A	1041	GLN	0	-0.027	-0.029	12.801	0.124	0.124	0.000	0.000	0.000	0.000
42	A	1042	LEU	0	-0.026	-0.004	15.013	0.066	0.066	0.000	0.000	0.000	0.000
43	A	1043	VAL	0	0.018	0.015	15.500	0.049	0.049	0.000	0.000	0.000	0.000
44	A	1044	VAL	0	-0.024	0.000	13.039	0.048	0.048	0.000	0.000	0.000	0.000
45	A	1045	SER	0	-0.099	-0.060	16.367	0.054	0.054	0.000	0.000	0.000	0.000
46	A	1046	GLY	0	-0.011	0.004	19.488	0.032	0.032	0.000	0.000	0.000	0.000
47	A	1047	ARG	1	0.785	0.871	21.249	0.259	0.259	0.000	0.000	0.000	0.000
48	A	1048	LYS	1	0.808	0.923	18.444	0.394	0.394	0.000	0.000	0.000	0.000
49	A	1049	THR	0	-0.001	-0.012	20.491	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	1050	ALA	0	0.048	0.017	22.310	0.020	0.020	0.000	0.000	0.000	0.000
51	A	1051	THR	0	-0.014	-0.003	18.833	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	1052	CYS	0	-0.045	-0.017	21.510	0.031	0.031	0.000	0.000	0.000	0.000
53	A	1053	SER	0	0.080	0.056	20.564	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	1054	SER	0	0.044	0.025	22.434	0.039	0.039	0.000	0.000	0.000	0.000
55	A	1055	LEU	0	0.000	-0.005	24.602	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	1056	ASP	-1	-0.897	-0.964	27.014	-0.171	-0.171	0.000	0.000	0.000	0.000
57	A	1057	ILE	0	-0.068	-0.020	22.463	0.010	0.010	0.000	0.000	0.000	0.000
58	A	1058	TYR	0	-0.014	-0.011	21.425	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	1059	LYS	1	0.800	0.877	23.536	0.169	0.169	0.000	0.000	0.000	0.000
60	A	1060	MET	0	-0.040	-0.039	26.708	0.012	0.012	0.000	0.000	0.000	0.000
61	A	1061	GLU	-1	-0.944	-0.960	29.328	-0.076	-0.076	0.000	0.000	0.000	0.000
62	A	1062	GLU	-1	-0.927	-0.951	25.252	-0.113	-0.113	0.000	0.000	0.000	0.000
63	A	1063	GLU	-1	-0.880	-0.918	21.530	-0.215	-0.215	0.000	0.000	0.000	0.000
64	A	1064	GLN	0	-0.026	-0.013	24.023	0.004	0.004	0.000	0.000	0.000	0.000
65	A	1065	LEU	0	0.036	0.025	23.628	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	1066	PRO	0	0.058	0.034	20.842	0.022	0.022	0.000	0.000	0.000	0.000
67	A	1067	LYS	1	0.842	0.918	22.796	0.148	0.148	0.000	0.000	0.000	0.000
68	A	1068	ALA	0	-0.011	-0.016	23.569	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	1069	GLY	0	-0.071	-0.052	24.184	0.012	0.012	0.000	0.000	0.000	0.000
70	A	1070	GLN	0	-0.020	-0.006	18.213	0.041	0.041	0.000	0.000	0.000	0.000
71	A	1071	TYR	0	0.015	-0.015	16.158	0.006	0.006	0.000	0.000	0.000	0.000
72	A	1072	ASP	-1	-0.778	-0.870	13.932	-0.373	-0.373	0.000	0.000	0.000	0.000
73	A	1073	ILE	0	-0.029	-0.028	8.211	0.038	0.038	0.000	0.000	0.000	0.000
74	A	1074	ILE	0	0.006	0.001	10.315	-0.118	-0.118	0.000	0.000	0.000	0.000
75	A	1075	LEU	0	-0.007	-0.014	5.032	0.069	0.069	0.000	0.000	0.000	0.000
76	A	1076	ASP	-1	-0.759	-0.876	5.179	-2.738	-2.681	-0.001	0.000	-0.055	0.000
77	A	1077	GLY	0	0.005	0.003	6.802	-0.476	-0.476	0.000	0.000	0.000	0.000
78	A	1078	GLN	0	-0.038	-0.034	4.196	0.297	0.395	-0.001	-0.012	-0.085	0.000
79	A	1079	SER	0	-0.066	-0.033	2.545	-4.713	-3.073	0.708	-0.881	-1.467	-0.009
80	A	1080	GLN	0	-0.091	-0.063	2.120	-2.628	-0.993	4.426	-2.239	-3.823	-0.022
81	A	1081	PRO	0	-0.024	-0.005	3.634	-0.180	0.185	0.046	0.036	-0.448	0.000
82	A	1082	LEU	0	-0.049	-0.013	7.088	0.120	0.120	0.000	0.000	0.000	0.000
83	A	1083	ALA	0	-0.041	-0.031	9.951	0.140	0.140	0.000	0.000	0.000	0.000
84	A	1084	ILE	0	-0.031	0.033	12.009	-0.099	-0.099	0.000	0.000	0.000	0.000
85	A	1085	ILE	0	-0.022	-0.003	14.097	0.040	0.040	0.000	0.000	0.000	0.000
86	A	1086	ARG	1	0.961	0.988	17.299	0.115	0.115	0.000	0.000	0.000	0.000
87	A	1087	THR	0	0.034	0.014	20.067	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	1088	THR	0	-0.009	-0.001	22.289	0.018	0.018	0.000	0.000	0.000	0.000
89	A	1089	LYS	1	0.860	0.921	25.585	0.165	0.165	0.000	0.000	0.000	0.000
90	A	1090	VAL	0	0.019	0.005	24.609	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	1091	GLU	-1	-0.937	-0.948	27.364	-0.127	-0.127	0.000	0.000	0.000	0.000
92	A	1092	ILE	0	0.027	0.014	28.751	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	1093	MET	0	-0.090	-0.046	30.549	0.010	0.010	0.000	0.000	0.000	0.000
94	A	1094	PRO	0	0.057	0.035	31.006	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	1095	MET	0	-0.003	0.014	28.034	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	1096	ASN	0	-0.024	-0.013	31.639	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	1097	LYS	1	0.900	0.948	34.024	0.142	0.142	0.000	0.000	0.000	0.000
98	A	1098	VAL	0	0.004	0.019	29.616	0.005	0.005	0.000	0.000	0.000	0.000
99	A	1099	SER	0	0.020	0.014	32.790	0.003	0.003	0.000	0.000	0.000	0.000
100	A	1100	GLU	-1	-0.828	-0.934	32.356	-0.173	-0.173	0.000	0.000	0.000	0.000
101	A	1101	SER	0	-0.045	-0.030	32.180	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	1102	PHE	0	-0.012	-0.014	24.947	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	1103	ALA	0	0.058	0.019	27.816	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	1104	GLN	0	-0.011	-0.001	27.500	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	1105	ALA	0	-0.014	0.012	26.655	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	1106	GLU	-1	-0.835	-0.907	23.009	-0.332	-0.332	0.000	0.000	0.000	0.000
107	A	1107	GLY	0	0.060	0.043	22.626	-0.034	-0.034	0.000	0.000	0.000	0.000
108	A	1108	GLU	-1	-0.820	-0.886	22.898	-0.287	-0.287	0.000	0.000	0.000	0.000
109	A	1109	GLY	0	-0.009	-0.016	25.245	0.015	0.015	0.000	0.000	0.000	0.000
110	A	1110	ASP	-1	-0.871	-0.920	27.911	-0.145	-0.145	0.000	0.000	0.000	0.000
111	A	1111	LEU	0	-0.029	-0.032	31.328	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	1112	THR	0	-0.081	-0.051	34.022	0.010	0.010	0.000	0.000	0.000	0.000
113	A	1113	LEU	0	-0.079	-0.019	29.605	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	1114	ASP	-1	-0.885	-0.955	32.593	-0.151	-0.151	0.000	0.000	0.000	0.000
115	A	1115	TYR	0	-0.020	-0.009	26.855	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	1116	TRP	0	-0.016	-0.001	26.298	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	1117	TYR	0	0.016	0.009	28.577	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	1118	GLU	-1	-0.886	-0.945	29.945	-0.181	-0.181	0.000	0.000	0.000	0.000
119	A	1119	GLU	-1	-0.940	-0.974	23.206	-0.344	-0.344	0.000	0.000	0.000	0.000
120	A	1120	HIS	1	0.873	0.909	24.170	0.281	0.281	0.000	0.000	0.000	0.000
121	A	1121	ALA	0	-0.015	-0.009	26.224	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	1122	ARG	1	0.799	0.894	22.189	0.337	0.337	0.000	0.000	0.000	0.000
123	A	1123	PHE	0	0.009	0.004	18.229	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	1124	PHE	0	0.049	0.005	22.234	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	1125	LYS	1	0.852	0.942	24.818	0.206	0.206	0.000	0.000	0.000	0.000
126	A	1126	GLU	-1	-0.897	-0.936	22.942	-0.323	-0.323	0.000	0.000	0.000	0.000
127	A	1127	GLU	-1	-0.888	-0.947	20.230	-0.378	-0.378	0.000	0.000	0.000	0.000
128	A	1128	LEU	0	-0.007	-0.007	22.383	0.010	0.010	0.000	0.000	0.000	0.000
129	A	1129	ALA	0	-0.023	-0.017	25.138	0.017	0.017	0.000	0.000	0.000	0.000
130	A	1130	PRO	0	-0.040	-0.018	21.673	0.019	0.019	0.000	0.000	0.000	0.000
131	A	1131	TYR	0	-0.003	0.006	20.330	0.023	0.023	0.000	0.000	0.000	0.000
132	A	1132	GLN	0	-0.007	0.005	26.705	0.012	0.012	0.000	0.000	0.000	0.000
133	A	1133	LEU	0	-0.011	0.006	28.426	0.005	0.005	0.000	0.000	0.000	0.000
134	A	1134	GLN	0	-0.045	-0.032	29.552	0.009	0.009	0.000	0.000	0.000	0.000
135	A	1135	PHE	0	0.031	0.000	29.513	0.000	0.000	0.000	0.000	0.000	0.000
136	A	1136	TYR	0	-0.018	-0.014	32.155	0.016	0.016	0.000	0.000	0.000	0.000
137	A	1137	PRO	0	-0.054	-0.029	32.942	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	1138	ASP	-1	-0.876	-0.959	33.876	-0.132	-0.132	0.000	0.000	0.000	0.000
139	A	1139	MET	0	-0.006	0.007	27.048	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	1140	LEU	0	0.008	0.028	31.232	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1141	LEU	0	0.000	-0.007	25.905	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	1142	VAL	0	-0.005	-0.006	24.265	0.022	0.022	0.000	0.000	0.000	0.000
143	A	1143	CYS	0	-0.054	-0.028	24.449	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	1144	GLN	0	0.028	0.010	19.395	0.009	0.009	0.000	0.000	0.000	0.000
145	A	1145	SER	0	-0.018	-0.012	23.535	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	1146	PHE	0	-0.021	-0.011	19.101	0.005	0.005	0.000	0.000	0.000	0.000
147	A	1147	GLU	-1	-0.913	-0.953	21.540	-0.136	-0.136	0.000	0.000	0.000	0.000
148	A	1148	VAL	0	0.007	-0.001	17.321	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	1149	VAL	0	-0.048	-0.022	18.277	0.025	0.025	0.000	0.000	0.000	0.000
150	A	1150	ASP	-1	-0.760	-0.884	15.175	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	1151	LEU	0	-0.024	-0.029	13.865	-0.058	-0.058	0.000	0.000	0.000	0.000
152	A	1152	TYR	0	-0.002	0.019	6.628	0.236	0.236	0.000	0.000	0.000	0.000
153	A	1153	THR	0	-0.037	-0.009	11.295	0.076	0.076	0.000	0.000	0.000	0.000
154	A	1162	HIS	0	-0.010	-0.043	2.140	-8.009	-17.137	22.138	-6.863	-6.146	0.045
155	A	1163	HIS	0	-0.036	-0.025	5.636	-0.491	-0.491	0.000	0.000	0.000	0.000
156	A	1164	HIS	0	0.005	-0.004	4.514	-0.447	-0.330	-0.001	-0.004	-0.112	0.000
157	A	1165	HIS	0	-0.002	0.010	7.819	-0.053	-0.053	0.000	0.000	0.000	0.000
158	A	1166	HIS	0	-0.001	0.005	10.491	-0.183	-0.183	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1001:MET)