FMO DATABASE

FMODB ID: V52L1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1585571.713112
FMO2-HF: Nuclear repulsion	1519253.504316
FMO2-HF: Total energy	-66318.208796
FMO2-MP2: Total energy	-66506.067803

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.
-24.289	-37.574	44.691	-13.073	-18.333	0.032

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 : 0.048 / q_NPA : 0.032

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	0.975	0.973	3.028	-6.399	-4.158	0.074	-0.923	-1.392	0.003
4	A	1004	ASN	0	0.010	0.008	2.489	-3.597	-1.846	0.926	-0.862	-1.816	-0.001
5	A	1005	VAL	0	0.059	0.028	3.994	-0.183	0.221	0.000	-0.125	-0.279	0.000
6	A	1006	GLU	-1	-0.922	-0.950	5.975	1.079	1.079	0.000	0.000	0.000	0.000
7	A	1007	VAL	0	-0.050	-0.030	7.215	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	1008	PHE	0	-0.016	-0.013	8.050	-0.071	-0.071	0.000	0.000	0.000	0.000
9	A	1009	TRP	0	0.017	0.008	9.737	-0.080	-0.080	0.000	0.000	0.000	0.000
10	A	1010	GLN	0	0.011	0.014	11.677	0.007	0.007	0.000	0.000	0.000	0.000
11	A	1011	ASN	0	-0.051	-0.041	12.733	-0.061	-0.061	0.000	0.000	0.000	0.000
12	A	1012	PHE	0	0.012	0.000	14.005	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	1013	LEU	0	0.007	0.000	15.759	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	1014	ASP	-1	-0.900	-0.959	17.262	0.219	0.219	0.000	0.000	0.000	0.000
15	A	1015	LYS	1	0.798	0.916	16.505	-0.049	-0.049	0.000	0.000	0.000	0.000
16	A	1016	HIS	0	-0.100	-0.052	19.114	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	1017	GLU	-1	-1.007	-0.993	21.781	0.065	0.065	0.000	0.000	0.000	0.000
18	A	1018	LEU	0	-0.052	-0.028	19.781	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	1019	ASP	-1	-0.932	-0.961	20.236	0.118	0.118	0.000	0.000	0.000	0.000
20	A	1020	MET	0	-0.031	-0.021	18.270	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	1021	LEU	0	0.012	0.020	16.387	0.023	0.023	0.000	0.000	0.000	0.000
22	A	1022	MET	0	-0.021	-0.008	8.071	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	1023	PRO	0	-0.045	0.001	12.362	0.004	0.004	0.000	0.000	0.000	0.000
24	A	1024	ASP	-1	-0.850	-0.914	12.074	-0.475	-0.475	0.000	0.000	0.000	0.000
25	A	1025	VAL	0	-0.055	-0.047	6.818	-0.049	-0.049	0.000	0.000	0.000	0.000
26	A	1026	TRP	0	-0.023	-0.019	9.376	-0.137	-0.137	0.000	0.000	0.000	0.000
27	A	1027	MET	0	0.012	0.033	7.655	0.005	0.005	0.000	0.000	0.000	0.000
28	A	1028	PHE	0	0.021	-0.004	10.430	0.176	0.176	0.000	0.000	0.000	0.000
29	A	1029	GLY	0	0.012	-0.052	13.194	-0.102	-0.102	0.000	0.000	0.000	0.000
30	A	1030	ASP	-1	-0.933	-0.991	15.650	-0.656	-0.656	0.000	0.000	0.000	0.000
31	A	1031	GLY	0	0.039	0.030	12.945	0.023	0.023	0.000	0.000	0.000	0.000
32	A	1032	SER	0	-0.054	-0.015	11.961	-0.198	-0.198	0.000	0.000	0.000	0.000
33	A	1033	SER	0	0.021	0.004	9.893	-0.056	-0.056	0.000	0.000	0.000	0.000
34	A	1034	GLU	-1	-0.882	-0.948	11.190	-0.943	-0.943	0.000	0.000	0.000	0.000
35	A	1035	MET	0	0.008	0.074	14.113	0.016	0.016	0.000	0.000	0.000	0.000
36	A	1036	GLY	0	0.099	0.056	10.961	0.051	0.051	0.000	0.000	0.000	0.000
37	A	1037	ASN	0	0.017	0.011	9.187	-0.217	-0.217	0.000	0.000	0.000	0.000
38	A	1038	ARG	1	0.840	0.924	11.576	0.610	0.610	0.000	0.000	0.000	0.000
39	A	1039	LEU	0	0.021	-0.010	14.835	0.085	0.085	0.000	0.000	0.000	0.000
40	A	1040	GLY	0	0.055	0.028	11.602	0.055	0.055	0.000	0.000	0.000	0.000
41	A	1041	GLN	0	-0.006	-0.023	12.629	0.145	0.145	0.000	0.000	0.000	0.000
42	A	1042	LEU	0	-0.014	0.039	14.599	0.086	0.086	0.000	0.000	0.000	0.000
43	A	1043	VAL	0	0.023	0.019	14.773	0.066	0.066	0.000	0.000	0.000	0.000
44	A	1044	VAL	0	-0.032	-0.003	12.561	0.064	0.064	0.000	0.000	0.000	0.000
45	A	1045	SER	0	-0.112	-0.109	15.623	0.073	0.073	0.000	0.000	0.000	0.000
46	A	1046	GLY	0	-0.010	0.005	18.864	0.046	0.046	0.000	0.000	0.000	0.000
47	A	1047	ARG	1	0.798	0.885	20.605	0.355	0.355	0.000	0.000	0.000	0.000
48	A	1048	LYS	1	0.844	0.965	17.542	0.523	0.523	0.000	0.000	0.000	0.000
49	A	1049	THR	0	-0.002	-0.011	19.732	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	1050	ALA	0	0.047	0.011	21.576	0.027	0.027	0.000	0.000	0.000	0.000
51	A	1051	THR	0	-0.041	-0.016	18.693	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	1052	CYS	0	-0.038	-0.012	21.058	0.043	0.043	0.000	0.000	0.000	0.000
53	A	1053	SER	0	0.073	0.054	20.741	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	1054	SER	0	0.041	0.017	22.612	0.048	0.048	0.000	0.000	0.000	0.000
55	A	1055	LEU	0	0.013	0.002	24.637	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	1056	ASP	-1	-0.895	-0.958	27.060	-0.213	-0.213	0.000	0.000	0.000	0.000
57	A	1057	ILE	0	-0.078	-0.026	22.433	0.014	0.014	0.000	0.000	0.000	0.000
58	A	1058	TYR	0	-0.022	-0.005	21.192	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	1059	LYS	1	0.899	0.946	24.219	0.223	0.223	0.000	0.000	0.000	0.000
60	A	1060	MET	0	-0.028	-0.037	26.779	0.015	0.015	0.000	0.000	0.000	0.000
61	A	1061	GLU	-1	-0.958	-0.969	29.397	-0.096	-0.096	0.000	0.000	0.000	0.000
62	A	1062	GLU	-1	-1.022	-1.010	25.175	-0.141	-0.141	0.000	0.000	0.000	0.000
63	A	1063	GLU	-1	-0.871	-0.922	21.819	-0.278	-0.278	0.000	0.000	0.000	0.000
64	A	1064	GLN	0	-0.071	-0.045	24.070	0.008	0.008	0.000	0.000	0.000	0.000
65	A	1065	LEU	0	0.035	0.016	23.688	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	1066	PRO	0	0.033	0.023	20.962	0.027	0.027	0.000	0.000	0.000	0.000
67	A	1067	LYS	1	0.897	0.946	22.835	0.182	0.182	0.000	0.000	0.000	0.000
68	A	1068	ALA	0	0.004	-0.006	23.596	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	1069	GLY	0	-0.123	-0.084	24.204	0.016	0.016	0.000	0.000	0.000	0.000
70	A	1070	GLN	0	0.057	0.040	18.615	0.052	0.052	0.000	0.000	0.000	0.000
71	A	1071	TYR	0	0.054	0.018	16.185	0.011	0.011	0.000	0.000	0.000	0.000
72	A	1072	ASP	-1	-0.824	-0.907	13.956	-0.470	-0.470	0.000	0.000	0.000	0.000
73	A	1073	ILE	0	-0.025	-0.025	8.132	0.044	0.044	0.000	0.000	0.000	0.000
74	A	1074	ILE	0	0.004	-0.003	10.165	-0.157	-0.157	0.000	0.000	0.000	0.000
75	A	1075	LEU	0	-0.006	-0.009	4.599	-0.138	0.012	-0.001	-0.005	-0.144	0.000
76	A	1076	ASP	-1	-0.779	-0.887	5.122	-3.473	-3.405	-0.001	-0.001	-0.065	0.000
77	A	1077	GLY	0	-0.011	-0.015	6.596	-0.534	-0.534	0.000	0.000	0.000	0.000
78	A	1078	GLN	0	-0.067	-0.058	4.412	0.438	0.520	-0.001	-0.008	-0.073	0.000
79	A	1079	SER	0	-0.062	-0.030	2.905	-3.842	-2.150	0.200	-0.779	-1.113	-0.005
80	A	1080	GLN	0	-0.077	-0.046	1.875	-2.135	-8.044	16.183	-4.332	-5.942	-0.022
81	A	1081	PRO	0	-0.041	-0.001	2.726	2.841	1.212	0.215	2.060	-0.646	-0.001
82	A	1082	LEU	0	-0.034	-0.012	6.058	0.248	0.248	0.000	0.000	0.000	0.000
83	A	1083	ALA	0	-0.039	-0.033	9.014	0.240	0.240	0.000	0.000	0.000	0.000
84	A	1084	ILE	0	-0.019	0.043	11.593	-0.148	-0.148	0.000	0.000	0.000	0.000
85	A	1085	ILE	0	-0.019	-0.007	14.073	0.055	0.055	0.000	0.000	0.000	0.000
86	A	1086	ARG	1	0.930	0.974	17.194	0.154	0.154	0.000	0.000	0.000	0.000
87	A	1087	THR	0	0.013	0.001	20.109	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	1088	THR	0	-0.009	-0.004	22.292	0.026	0.026	0.000	0.000	0.000	0.000
89	A	1089	LYS	1	0.929	0.951	25.592	0.214	0.214	0.000	0.000	0.000	0.000
90	A	1090	VAL	0	0.032	0.022	24.713	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	1091	GLU	-1	-1.011	-0.988	27.379	-0.164	-0.164	0.000	0.000	0.000	0.000
92	A	1092	ILE	0	0.013	0.011	28.881	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	1093	MET	0	-0.085	-0.034	30.479	0.012	0.012	0.000	0.000	0.000	0.000
94	A	1094	PRO	0	0.034	0.021	31.033	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	1095	MET	0	0.023	0.029	28.739	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	1096	ASN	0	-0.010	-0.003	31.718	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	1097	LYS	1	0.891	0.935	33.949	0.178	0.178	0.000	0.000	0.000	0.000
98	A	1098	VAL	0	0.021	0.018	29.411	0.006	0.006	0.000	0.000	0.000	0.000
99	A	1099	SER	0	0.032	0.022	32.504	0.005	0.005	0.000	0.000	0.000	0.000
100	A	1100	GLU	-1	-0.833	-0.942	31.804	-0.226	-0.226	0.000	0.000	0.000	0.000
101	A	1101	SER	0	-0.073	-0.042	31.594	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	1102	PHE	0	0.034	0.001	24.673	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	1103	ALA	0	0.054	0.012	27.177	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	1104	GLN	0	-0.008	-0.005	26.987	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	1105	ALA	0	-0.008	0.021	25.873	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	1106	GLU	-1	-0.901	-0.958	22.354	-0.434	-0.434	0.000	0.000	0.000	0.000
107	A	1107	GLY	0	0.053	0.035	22.117	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	1108	GLU	-1	-0.867	-0.930	22.821	-0.376	-0.376	0.000	0.000	0.000	0.000
109	A	1109	GLY	0	-0.011	-0.012	24.868	0.020	0.020	0.000	0.000	0.000	0.000
110	A	1110	ASP	-1	-0.860	-0.915	27.480	-0.185	-0.185	0.000	0.000	0.000	0.000
111	A	1111	LEU	0	-0.027	-0.028	31.025	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	1112	THR	0	-0.089	-0.055	33.687	0.013	0.013	0.000	0.000	0.000	0.000
113	A	1113	LEU	0	-0.062	-0.027	29.403	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	1114	ASP	-1	-0.888	-0.950	32.282	-0.192	-0.192	0.000	0.000	0.000	0.000
115	A	1115	TYR	0	-0.021	-0.005	26.297	0.003	0.003	0.000	0.000	0.000	0.000
116	A	1116	TRP	0	0.009	0.018	26.348	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	1117	TYR	0	0.040	0.014	28.522	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	1118	GLU	-1	-0.901	-0.950	30.096	-0.227	-0.227	0.000	0.000	0.000	0.000
119	A	1119	GLU	-1	-0.993	-1.011	23.491	-0.435	-0.435	0.000	0.000	0.000	0.000
120	A	1120	HIS	1	0.929	0.969	23.679	0.354	0.354	0.000	0.000	0.000	0.000
121	A	1121	ALA	0	-0.024	-0.011	26.548	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	1122	ARG	1	0.829	0.924	23.134	0.400	0.400	0.000	0.000	0.000	0.000
123	A	1123	PHE	0	0.034	0.011	18.722	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	1124	PHE	0	0.066	0.009	22.529	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	1125	LYS	1	0.846	0.939	25.175	0.256	0.256	0.000	0.000	0.000	0.000
126	A	1126	GLU	-1	-0.933	-0.967	22.943	-0.409	-0.409	0.000	0.000	0.000	0.000
127	A	1127	GLU	-1	-0.889	-0.945	20.302	-0.492	-0.492	0.000	0.000	0.000	0.000
128	A	1128	LEU	0	-0.011	-0.001	22.778	0.013	0.013	0.000	0.000	0.000	0.000
129	A	1129	ALA	0	-0.012	-0.030	25.393	0.021	0.021	0.000	0.000	0.000	0.000
130	A	1130	PRO	0	-0.057	-0.024	22.170	0.025	0.025	0.000	0.000	0.000	0.000
131	A	1131	TYR	0	-0.008	0.005	20.933	0.029	0.029	0.000	0.000	0.000	0.000
132	A	1132	GLN	0	-0.036	-0.013	27.117	0.014	0.014	0.000	0.000	0.000	0.000
133	A	1133	LEU	0	-0.006	0.014	28.655	0.006	0.006	0.000	0.000	0.000	0.000
134	A	1134	GLN	0	-0.030	-0.014	29.954	0.007	0.007	0.000	0.000	0.000	0.000
135	A	1135	PHE	0	0.028	-0.004	29.574	0.000	0.000	0.000	0.000	0.000	0.000
136	A	1136	TYR	0	-0.025	-0.021	32.533	0.018	0.018	0.000	0.000	0.000	0.000
137	A	1137	PRO	0	-0.030	-0.017	33.286	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	1138	ASP	-1	-0.874	-0.960	34.154	-0.166	-0.166	0.000	0.000	0.000	0.000
139	A	1139	MET	0	-0.023	-0.001	27.287	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	1140	LEU	0	0.000	0.022	31.472	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	1141	LEU	0	-0.005	-0.009	26.229	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	1142	VAL	0	0.016	0.003	24.271	0.028	0.028	0.000	0.000	0.000	0.000
143	A	1143	CYS	0	-0.057	-0.028	24.398	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	1144	GLN	0	0.035	0.016	19.656	0.013	0.013	0.000	0.000	0.000	0.000
145	A	1145	SER	0	-0.041	-0.019	23.024	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	1146	PHE	0	-0.021	-0.011	18.044	0.009	0.009	0.000	0.000	0.000	0.000
147	A	1147	GLU	-1	-0.920	-0.952	21.164	-0.182	-0.182	0.000	0.000	0.000	0.000
148	A	1148	VAL	0	-0.001	-0.003	16.212	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	1149	VAL	0	-0.042	-0.019	17.900	0.037	0.037	0.000	0.000	0.000	0.000
150	A	1150	ASP	-1	-0.806	-0.927	15.460	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	1151	LEU	0	-0.012	-0.022	13.052	-0.092	-0.092	0.000	0.000	0.000	0.000
152	A	1152	TYR	0	0.003	0.020	6.501	0.205	0.205	0.000	0.000	0.000	0.000
153	A	1153	THR	0	-0.043	-0.015	10.936	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	1162	HIS	0	-0.069	-0.073	1.761	-4.380	-16.515	27.096	-8.098	-6.863	0.058
155	A	1163	HIS	0	-0.002	0.004	5.653	-0.682	-0.682	0.000	0.000	0.000	0.000
156	A	1164	HIS	0	0.008	-0.001	5.136	-0.275	-0.275	0.000	0.000	0.000	0.000
157	A	1165	HIS	0	-0.011	0.005	7.566	-0.103	-0.103	0.000	0.000	0.000	0.000
158	A	1166	HIS	0	0.013	0.012	10.682	-0.210	-0.210	0.000	0.000	0.000	0.000

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