FMO DATABASE

FMODB ID: G6QG1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1586561.320991
FMO2-HF: Nuclear repulsion	1520240.802658
FMO2-HF: Total energy	-66320.518333
FMO2-MP2: Total energy	-66508.16699

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.
-28.588	-29.552	29.303	-11.53	-16.809	-0.013

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 : 0.030 / q_NPA : 0.044

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	1.013	0.992	3.598	-3.927	-2.376	0.000	-0.654	-0.897	0.001
4	A	1004	ASN	0	-0.043	-0.015	2.236	-5.003	-3.345	2.937	-1.859	-2.736	-0.021
5	A	1005	VAL	0	0.057	0.024	4.033	0.358	0.796	0.001	-0.132	-0.307	0.000
6	A	1006	GLU	-1	-0.919	-0.952	6.078	0.812	0.812	0.000	0.000	0.000	0.000
7	A	1007	VAL	0	-0.026	-0.019	7.880	0.099	0.099	0.000	0.000	0.000	0.000
8	A	1008	PHE	0	-0.043	-0.013	8.310	0.076	0.076	0.000	0.000	0.000	0.000
9	A	1009	TRP	0	0.048	0.009	9.926	0.012	0.012	0.000	0.000	0.000	0.000
10	A	1010	GLN	0	-0.043	-0.032	11.952	0.036	0.036	0.000	0.000	0.000	0.000
11	A	1011	ASN	0	-0.011	-0.012	12.985	0.003	0.003	0.000	0.000	0.000	0.000
12	A	1012	PHE	0	0.020	0.004	14.143	0.009	0.009	0.000	0.000	0.000	0.000
13	A	1013	LEU	0	-0.009	0.002	16.044	0.007	0.007	0.000	0.000	0.000	0.000
14	A	1014	ASP	-1	-0.891	-0.945	17.149	0.057	0.057	0.000	0.000	0.000	0.000
15	A	1015	LYS	1	0.723	0.856	15.567	0.064	0.064	0.000	0.000	0.000	0.000
16	A	1016	HIS	0	-0.089	-0.049	19.073	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	1017	GLU	-1	-0.985	-0.978	22.474	0.005	0.005	0.000	0.000	0.000	0.000
18	A	1018	LEU	0	-0.056	-0.016	20.113	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	1019	ASP	-1	-0.931	-0.969	20.762	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	1020	MET	0	-0.020	-0.019	18.767	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	1021	LEU	0	0.004	0.006	16.582	0.003	0.003	0.000	0.000	0.000	0.000
22	A	1022	MET	0	-0.023	-0.003	8.824	-0.047	-0.047	0.000	0.000	0.000	0.000
23	A	1023	PRO	0	-0.027	0.008	12.684	0.017	0.017	0.000	0.000	0.000	0.000
24	A	1024	ASP	-1	-0.873	-0.941	11.716	-0.449	-0.449	0.000	0.000	0.000	0.000
25	A	1025	VAL	0	-0.037	-0.037	6.496	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	1026	TRP	0	-0.045	-0.026	9.063	-0.131	-0.131	0.000	0.000	0.000	0.000
27	A	1027	MET	0	-0.001	0.023	6.719	0.102	0.102	0.000	0.000	0.000	0.000
28	A	1028	PHE	0	0.019	-0.006	10.397	0.133	0.133	0.000	0.000	0.000	0.000
29	A	1029	GLY	0	0.025	-0.013	12.758	-0.096	-0.096	0.000	0.000	0.000	0.000
30	A	1030	ASP	-1	-0.842	-0.932	15.289	-0.577	-0.577	0.000	0.000	0.000	0.000
31	A	1031	GLY	0	0.017	0.013	12.507	0.027	0.027	0.000	0.000	0.000	0.000
32	A	1032	SER	0	-0.073	-0.050	11.720	-0.155	-0.155	0.000	0.000	0.000	0.000
33	A	1033	SER	0	-0.002	-0.009	9.085	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	1034	GLU	-1	-0.844	-0.889	10.689	-0.801	-0.801	0.000	0.000	0.000	0.000
35	A	1035	MET	0	0.003	0.024	13.679	0.044	0.044	0.000	0.000	0.000	0.000
36	A	1036	GLY	0	0.081	0.047	11.182	0.058	0.058	0.000	0.000	0.000	0.000
37	A	1037	ASN	0	-0.033	-0.030	9.059	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	1038	ARG	1	0.821	0.913	11.726	0.444	0.444	0.000	0.000	0.000	0.000
39	A	1039	LEU	0	0.037	0.002	15.396	0.061	0.061	0.000	0.000	0.000	0.000
40	A	1040	GLY	0	0.065	0.036	12.372	0.044	0.044	0.000	0.000	0.000	0.000
41	A	1041	GLN	0	-0.014	-0.019	12.523	0.116	0.116	0.000	0.000	0.000	0.000
42	A	1042	LEU	0	-0.061	-0.014	15.134	0.062	0.062	0.000	0.000	0.000	0.000
43	A	1043	VAL	0	0.019	0.015	15.854	0.042	0.042	0.000	0.000	0.000	0.000
44	A	1044	VAL	0	-0.021	-0.009	13.276	0.042	0.042	0.000	0.000	0.000	0.000
45	A	1045	SER	0	-0.087	-0.052	16.631	0.050	0.050	0.000	0.000	0.000	0.000
46	A	1046	GLY	0	-0.023	-0.011	19.831	0.026	0.026	0.000	0.000	0.000	0.000
47	A	1047	ARG	1	0.798	0.880	21.397	0.241	0.241	0.000	0.000	0.000	0.000
48	A	1048	LYS	1	0.796	0.917	18.353	0.392	0.392	0.000	0.000	0.000	0.000
49	A	1049	THR	0	0.024	0.002	20.967	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	1050	ALA	0	0.011	0.013	22.600	0.020	0.020	0.000	0.000	0.000	0.000
51	A	1051	THR	0	-0.002	-0.005	18.761	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	1052	CYS	0	-0.056	-0.022	21.664	0.028	0.028	0.000	0.000	0.000	0.000
53	A	1053	SER	0	0.079	0.044	20.425	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	1054	SER	0	0.045	0.032	22.415	0.037	0.037	0.000	0.000	0.000	0.000
55	A	1055	LEU	0	-0.022	-0.025	24.699	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	1056	ASP	-1	-0.878	-0.959	27.049	-0.172	-0.172	0.000	0.000	0.000	0.000
57	A	1057	ILE	0	-0.058	-0.015	22.252	0.009	0.009	0.000	0.000	0.000	0.000
58	A	1058	TYR	0	-0.012	-0.001	21.290	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	1059	LYS	1	0.801	0.865	22.972	0.186	0.186	0.000	0.000	0.000	0.000
60	A	1060	MET	0	-0.030	-0.028	26.829	0.009	0.009	0.000	0.000	0.000	0.000
61	A	1061	GLU	-1	-0.946	-0.961	29.241	-0.089	-0.089	0.000	0.000	0.000	0.000
62	A	1062	GLU	-1	-0.918	-0.940	25.387	-0.126	-0.126	0.000	0.000	0.000	0.000
63	A	1063	GLU	-1	-0.871	-0.924	21.744	-0.231	-0.231	0.000	0.000	0.000	0.000
64	A	1064	GLN	0	-0.033	-0.019	23.604	0.008	0.008	0.000	0.000	0.000	0.000
65	A	1065	LEU	0	0.026	0.030	23.212	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	1066	PRO	0	0.074	0.049	20.561	0.021	0.021	0.000	0.000	0.000	0.000
67	A	1067	LYS	1	0.805	0.883	22.528	0.177	0.177	0.000	0.000	0.000	0.000
68	A	1068	ALA	0	-0.008	-0.005	23.448	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	1069	GLY	0	-0.028	-0.020	24.368	0.014	0.014	0.000	0.000	0.000	0.000
70	A	1070	GLN	0	-0.018	-0.011	18.054	0.043	0.043	0.000	0.000	0.000	0.000
71	A	1071	TYR	0	0.004	-0.018	16.368	0.014	0.014	0.000	0.000	0.000	0.000
72	A	1072	ASP	-1	-0.779	-0.867	14.080	-0.390	-0.390	0.000	0.000	0.000	0.000
73	A	1073	ILE	0	-0.033	-0.022	8.374	0.036	0.036	0.000	0.000	0.000	0.000
74	A	1074	ILE	0	0.012	0.015	9.965	-0.130	-0.130	0.000	0.000	0.000	0.000
75	A	1075	LEU	0	-0.017	-0.015	5.090	0.050	0.050	0.000	0.000	0.000	0.000
76	A	1076	ASP	-1	-0.777	-0.887	5.110	-2.565	-2.505	-0.001	0.000	-0.058	0.000
77	A	1077	GLY	0	0.018	-0.003	6.775	-0.387	-0.387	0.000	0.000	0.000	0.000
78	A	1078	GLN	0	-0.042	-0.033	3.708	0.209	0.396	0.001	-0.039	-0.150	0.000
79	A	1079	SER	0	-0.041	-0.018	2.304	-5.578	-4.746	2.894	-1.354	-2.371	-0.017
80	A	1080	GLN	0	-0.088	-0.059	2.228	-0.778	1.465	2.922	-1.700	-3.466	-0.013
81	A	1081	PRO	0	-0.013	-0.006	3.742	-0.516	-0.451	0.038	0.381	-0.484	-0.001
82	A	1082	LEU	0	-0.042	-0.009	6.947	0.167	0.167	0.000	0.000	0.000	0.000
83	A	1083	ALA	0	-0.014	-0.019	10.207	0.118	0.118	0.000	0.000	0.000	0.000
84	A	1084	ILE	0	-0.016	0.015	11.692	-0.094	-0.094	0.000	0.000	0.000	0.000
85	A	1085	ILE	0	0.007	0.002	14.022	0.047	0.047	0.000	0.000	0.000	0.000
86	A	1086	ARG	1	0.925	0.972	17.161	0.150	0.150	0.000	0.000	0.000	0.000
87	A	1087	THR	0	0.024	0.027	19.943	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	1088	THR	0	-0.019	-0.012	22.068	0.017	0.017	0.000	0.000	0.000	0.000
89	A	1089	LYS	1	0.862	0.924	25.693	0.182	0.182	0.000	0.000	0.000	0.000
90	A	1090	VAL	0	0.014	0.008	24.741	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	1091	GLU	-1	-0.889	-0.944	27.328	-0.132	-0.132	0.000	0.000	0.000	0.000
92	A	1092	ILE	0	0.021	0.014	28.712	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	1093	MET	0	-0.094	-0.039	30.477	0.010	0.010	0.000	0.000	0.000	0.000
94	A	1094	PRO	0	0.071	0.044	30.993	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	1095	MET	0	-0.007	0.011	27.773	0.001	0.001	0.000	0.000	0.000	0.000
96	A	1096	ASN	0	-0.060	-0.039	31.689	0.000	0.000	0.000	0.000	0.000	0.000
97	A	1097	LYS	1	0.854	0.934	34.118	0.150	0.150	0.000	0.000	0.000	0.000
98	A	1098	VAL	0	-0.002	0.003	29.293	0.004	0.004	0.000	0.000	0.000	0.000
99	A	1099	SER	0	0.001	0.005	32.535	0.003	0.003	0.000	0.000	0.000	0.000
100	A	1100	GLU	-1	-0.778	-0.914	32.068	-0.172	-0.172	0.000	0.000	0.000	0.000
101	A	1101	SER	0	-0.064	-0.030	31.964	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	1102	PHE	0	-0.047	-0.020	25.162	0.000	0.000	0.000	0.000	0.000	0.000
103	A	1103	ALA	0	0.069	0.031	27.546	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	1104	GLN	0	-0.017	-0.026	27.135	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	1105	ALA	0	-0.021	0.009	26.577	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	1106	GLU	-1	-0.800	-0.889	22.943	-0.331	-0.331	0.000	0.000	0.000	0.000
107	A	1107	GLY	0	0.039	0.040	22.241	-0.034	-0.034	0.000	0.000	0.000	0.000
108	A	1108	GLU	-1	-0.785	-0.878	22.922	-0.282	-0.282	0.000	0.000	0.000	0.000
109	A	1109	GLY	0	-0.014	-0.008	25.223	0.014	0.014	0.000	0.000	0.000	0.000
110	A	1110	ASP	-1	-0.874	-0.929	28.006	-0.142	-0.142	0.000	0.000	0.000	0.000
111	A	1111	LEU	0	-0.040	-0.032	31.224	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	1112	THR	0	-0.055	-0.033	33.722	0.011	0.011	0.000	0.000	0.000	0.000
113	A	1113	LEU	0	-0.068	-0.023	29.025	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	1114	ASP	-1	-0.902	-0.945	31.947	-0.149	-0.149	0.000	0.000	0.000	0.000
115	A	1115	TYR	0	-0.013	-0.014	26.941	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	1116	TRP	0	-0.039	-0.029	25.588	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	1117	TYR	0	-0.017	-0.003	28.243	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	1118	GLU	-1	-0.878	-0.950	29.597	-0.179	-0.179	0.000	0.000	0.000	0.000
119	A	1119	GLU	-1	-0.927	-0.952	22.775	-0.342	-0.342	0.000	0.000	0.000	0.000
120	A	1120	HIS	1	0.859	0.893	23.339	0.285	0.285	0.000	0.000	0.000	0.000
121	A	1121	ALA	0	0.015	0.015	25.905	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	1122	ARG	1	0.717	0.866	20.561	0.372	0.372	0.000	0.000	0.000	0.000
123	A	1123	PHE	0	0.043	0.020	17.876	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	1124	PHE	0	0.006	-0.006	21.838	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	1125	LYS	1	0.813	0.920	24.681	0.217	0.217	0.000	0.000	0.000	0.000
126	A	1126	GLU	-1	-0.859	-0.929	22.555	-0.306	-0.306	0.000	0.000	0.000	0.000
127	A	1127	GLU	-1	-0.887	-0.959	20.121	-0.370	-0.370	0.000	0.000	0.000	0.000
128	A	1128	LEU	0	0.018	0.000	22.125	0.007	0.007	0.000	0.000	0.000	0.000
129	A	1129	ALA	0	-0.025	-0.004	24.557	0.017	0.017	0.000	0.000	0.000	0.000
130	A	1130	PRO	0	-0.065	-0.024	21.237	0.020	0.020	0.000	0.000	0.000	0.000
131	A	1131	TYR	0	0.011	0.009	20.164	0.020	0.020	0.000	0.000	0.000	0.000
132	A	1132	GLN	0	-0.011	-0.002	26.649	0.011	0.011	0.000	0.000	0.000	0.000
133	A	1133	LEU	0	0.005	0.012	28.409	0.004	0.004	0.000	0.000	0.000	0.000
134	A	1134	GLN	0	-0.044	-0.023	29.794	0.008	0.008	0.000	0.000	0.000	0.000
135	A	1135	PHE	0	0.064	0.014	29.137	0.001	0.001	0.000	0.000	0.000	0.000
136	A	1136	TYR	0	-0.031	-0.031	31.817	0.016	0.016	0.000	0.000	0.000	0.000
137	A	1137	PRO	0	-0.035	-0.024	32.833	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	1138	ASP	-1	-0.826	-0.918	33.908	-0.135	-0.135	0.000	0.000	0.000	0.000
139	A	1139	MET	0	-0.020	0.004	27.042	0.002	0.002	0.000	0.000	0.000	0.000
140	A	1140	LEU	0	-0.007	0.011	30.866	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	1141	LEU	0	0.007	0.008	25.694	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	1142	VAL	0	0.011	-0.008	24.038	0.021	0.021	0.000	0.000	0.000	0.000
143	A	1143	CYS	0	-0.066	-0.028	24.304	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	1144	GLN	0	0.011	0.001	19.217	0.009	0.009	0.000	0.000	0.000	0.000
145	A	1145	SER	0	-0.016	-0.017	23.700	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	1146	PHE	0	-0.027	-0.018	19.216	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	1147	GLU	-1	-0.897	-0.946	21.845	-0.151	-0.151	0.000	0.000	0.000	0.000
148	A	1148	VAL	0	0.011	-0.004	17.359	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	1149	VAL	0	-0.051	-0.027	18.034	0.026	0.026	0.000	0.000	0.000	0.000
150	A	1150	ASP	-1	-0.762	-0.875	14.805	-0.081	-0.081	0.000	0.000	0.000	0.000
151	A	1151	LEU	0	-0.034	-0.020	13.635	-0.052	-0.052	0.000	0.000	0.000	0.000
152	A	1152	TYR	0	0.001	0.018	6.646	0.117	0.117	0.000	0.000	0.000	0.000
153	A	1153	THR	0	-0.062	-0.026	11.142	0.088	0.088	0.000	0.000	0.000	0.000
154	A	1162	HIS	0	0.029	-0.017	2.201	-8.142	-16.310	20.512	-6.164	-6.180	0.038
155	A	1163	HIS	0	-0.053	-0.037	5.334	-0.658	-0.658	0.000	0.000	0.000	0.000
156	A	1164	HIS	0	-0.012	-0.008	4.158	-0.454	-0.284	-0.001	-0.009	-0.160	0.000
157	A	1165	HIS	0	0.018	0.013	7.577	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	1166	HIS	0	-0.019	-0.003	10.262	-0.176	-0.176	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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