FMO DATABASE

FMODB ID: 5JG6Z

Calculation Name: 5GXJ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GXJ

Chain ID: B

ChEMBL ID:

UniProt ID: Q32ZE1

Base Structure: X-ray

Registration Date: 2023-09-23

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	162
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1533207.218758
FMO2-HF: Nuclear repulsion	1471106.385193
FMO2-HF: Total energy	-62100.833565
FMO2-MP2: Total energy	-62281.062709

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(B:48:SER)

Summations of interaction energy for fragment #1(B:48:SER)

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.
-1.878	1.712	3.133	-2.746	-3.976	-0.011

Interaction energy analysis for fragmet #1(B:48:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : -0.005

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	B	50	ASP	-1	-0.867	-0.942	2.872	-3.255	-0.087	0.153	-1.661	-1.659	-0.008
4	B	51	MET	0	-0.003	0.042	4.791	0.249	0.304	-0.001	-0.010	-0.044	0.000
5	B	52	TYR	0	-0.018	-0.018	8.219	0.194	0.194	0.000	0.000	0.000	0.000
6	B	53	ILE	0	-0.011	-0.004	10.401	-0.017	-0.017	0.000	0.000	0.000	0.000
7	B	54	GLU	-1	-0.931	-0.972	14.035	-0.137	-0.137	0.000	0.000	0.000	0.000
8	B	55	ARG	1	0.823	0.903	16.048	0.024	0.024	0.000	0.000	0.000	0.000
9	B	56	ALA	0	-0.059	-0.048	19.839	0.003	0.003	0.000	0.000	0.000	0.000
10	B	57	GLY	0	0.008	-0.010	22.154	0.009	0.009	0.000	0.000	0.000	0.000
11	B	58	ASP	-1	-0.847	-0.892	25.479	-0.036	-0.036	0.000	0.000	0.000	0.000
12	B	59	ILE	0	-0.040	-0.014	26.367	-0.007	-0.007	0.000	0.000	0.000	0.000
13	B	60	THR	0	0.001	0.005	29.857	0.006	0.006	0.000	0.000	0.000	0.000
14	B	61	TRP	0	-0.001	0.009	33.408	-0.004	-0.004	0.000	0.000	0.000	0.000
15	B	62	GLU	-1	-0.942	-0.982	33.967	-0.048	-0.048	0.000	0.000	0.000	0.000
16	B	63	LYS	1	0.863	0.923	37.797	0.035	0.035	0.000	0.000	0.000	0.000
17	B	64	ASP	-1	-0.967	-0.968	40.909	-0.039	-0.039	0.000	0.000	0.000	0.000
18	B	65	ALA	0	0.057	0.034	37.112	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	66	GLU	-1	-0.954	-0.981	36.679	-0.071	-0.071	0.000	0.000	0.000	0.000
20	B	67	VAL	0	-0.012	-0.007	38.626	-0.004	-0.004	0.000	0.000	0.000	0.000
21	B	68	THR	0	-0.009	0.010	39.788	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	1018	THR	0	0.035	-0.005	19.495	0.001	0.001	0.000	0.000	0.000	0.000
23	B	1019	THR	0	-0.018	0.000	21.450	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	1020	ASP	-1	-0.823	-0.901	23.204	-0.034	-0.034	0.000	0.000	0.000	0.000
25	B	1021	GLY	0	0.017	0.002	24.715	0.005	0.005	0.000	0.000	0.000	0.000
26	B	1022	VAL	0	0.017	0.023	23.146	-0.009	-0.009	0.000	0.000	0.000	0.000
27	B	1023	TYR	0	-0.068	-0.050	17.599	0.008	0.008	0.000	0.000	0.000	0.000
28	B	1024	ARG	1	0.855	0.926	16.633	0.183	0.183	0.000	0.000	0.000	0.000
29	B	1025	VAL	0	0.023	-0.003	13.659	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	1026	MET	0	0.000	0.019	11.494	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	1027	THR	0	-0.031	-0.025	8.266	-0.123	-0.123	0.000	0.000	0.000	0.000
32	B	1028	ARG	1	0.940	0.983	2.470	-0.243	-0.518	2.917	-0.901	-1.741	-0.003
33	B	1029	ARG	1	0.958	0.950	5.605	0.195	0.195	0.000	0.000	0.000	0.000
34	B	1030	LEU	0	0.026	0.018	2.849	0.152	0.717	0.065	-0.167	-0.463	0.000
35	B	1031	LEU	0	0.035	0.019	4.462	0.979	1.056	-0.001	-0.007	-0.069	0.000
36	B	1032	GLY	0	0.010	0.026	7.784	0.160	0.160	0.000	0.000	0.000	0.000
37	B	1033	SER	0	-0.014	-0.029	8.840	-0.290	-0.290	0.000	0.000	0.000	0.000
38	B	1034	THR	0	-0.045	-0.029	11.116	0.133	0.133	0.000	0.000	0.000	0.000
39	B	1035	GLN	0	0.034	0.007	12.979	-0.082	-0.082	0.000	0.000	0.000	0.000
40	B	1036	VAL	0	-0.009	-0.004	13.882	0.030	0.030	0.000	0.000	0.000	0.000
41	B	1037	GLY	0	0.015	-0.003	16.086	0.037	0.037	0.000	0.000	0.000	0.000
42	B	1038	VAL	0	-0.050	0.002	18.042	-0.014	-0.014	0.000	0.000	0.000	0.000
43	B	1039	GLY	0	0.046	0.036	20.402	-0.003	-0.003	0.000	0.000	0.000	0.000
44	B	1040	VAL	0	0.003	0.004	21.700	0.008	0.008	0.000	0.000	0.000	0.000
45	B	1041	MET	0	-0.054	0.007	19.616	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	1042	GLN	0	0.000	-0.013	23.574	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	1043	GLU	-1	-0.896	-0.952	27.074	-0.028	-0.028	0.000	0.000	0.000	0.000
48	B	1044	GLY	0	-0.023	-0.007	24.561	0.004	0.004	0.000	0.000	0.000	0.000
49	B	1045	VAL	0	-0.035	-0.004	23.498	0.003	0.003	0.000	0.000	0.000	0.000
50	B	1046	PHE	0	0.024	0.005	18.042	-0.009	-0.009	0.000	0.000	0.000	0.000
51	B	1047	HIS	0	-0.019	0.001	21.787	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	1048	THR	0	0.007	-0.025	18.781	-0.019	-0.019	0.000	0.000	0.000	0.000
53	B	1049	MET	0	-0.015	0.008	21.590	0.014	0.014	0.000	0.000	0.000	0.000
54	B	1050	TRP	0	0.014	0.023	20.549	-0.033	-0.033	0.000	0.000	0.000	0.000
55	B	1051	HIS	1	0.770	0.850	19.581	0.226	0.226	0.000	0.000	0.000	0.000
56	B	1052	VAL	0	-0.048	-0.001	16.842	-0.043	-0.043	0.000	0.000	0.000	0.000
57	B	1053	THR	0	0.080	0.037	15.147	-0.063	-0.063	0.000	0.000	0.000	0.000
58	B	1054	LYS	1	0.840	0.899	15.216	0.342	0.342	0.000	0.000	0.000	0.000
59	B	1055	GLY	0	0.024	0.020	17.423	0.010	0.010	0.000	0.000	0.000	0.000
60	B	1056	SER	0	-0.037	-0.003	11.848	0.006	0.006	0.000	0.000	0.000	0.000
61	B	1057	ALA	0	0.042	0.058	11.818	0.018	0.018	0.000	0.000	0.000	0.000
62	B	1058	LEU	0	-0.023	-0.012	11.189	-0.125	-0.125	0.000	0.000	0.000	0.000
63	B	1059	ARG	1	0.848	0.931	7.539	0.265	0.265	0.000	0.000	0.000	0.000
64	B	1060	SER	0	0.015	-0.009	10.996	-0.075	-0.075	0.000	0.000	0.000	0.000
65	B	1061	GLY	0	0.046	0.025	13.616	0.048	0.048	0.000	0.000	0.000	0.000
66	B	1062	GLU	-1	-0.942	-0.977	11.942	0.324	0.324	0.000	0.000	0.000	0.000
67	B	1063	GLY	0	-0.006	0.004	13.485	0.052	0.052	0.000	0.000	0.000	0.000
68	B	1064	ARG	1	0.906	0.947	10.016	-0.482	-0.482	0.000	0.000	0.000	0.000
69	B	1065	LEU	0	0.005	0.009	13.513	0.000	0.000	0.000	0.000	0.000	0.000
70	B	1066	ASP	-1	-0.862	-0.938	15.153	0.030	0.030	0.000	0.000	0.000	0.000
71	B	1067	PRO	0	-0.046	-0.022	16.711	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	1068	TYR	0	-0.048	-0.023	19.514	0.018	0.018	0.000	0.000	0.000	0.000
73	B	1069	TRP	0	0.020	-0.004	23.185	0.005	0.005	0.000	0.000	0.000	0.000
74	B	1070	GLY	0	-0.001	-0.003	23.868	-0.016	-0.016	0.000	0.000	0.000	0.000
75	B	1071	ASP	-1	-0.834	-0.905	24.967	-0.100	-0.100	0.000	0.000	0.000	0.000
76	B	1072	VAL	0	-0.008	-0.013	24.030	-0.009	-0.009	0.000	0.000	0.000	0.000
77	B	1073	LYS	1	0.919	0.945	26.316	0.126	0.126	0.000	0.000	0.000	0.000
78	B	1074	GLN	0	-0.007	0.012	29.160	0.002	0.002	0.000	0.000	0.000	0.000
79	B	1075	ASP	-1	-0.759	-0.847	24.310	-0.223	-0.223	0.000	0.000	0.000	0.000
80	B	1076	LEU	0	-0.043	-0.032	24.675	-0.008	-0.008	0.000	0.000	0.000	0.000
81	B	1077	VAL	0	-0.027	-0.022	19.856	0.001	0.001	0.000	0.000	0.000	0.000
82	B	1078	SER	0	-0.003	-0.013	22.782	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	1079	TYR	0	-0.011	-0.056	15.708	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	1080	CYS	0	-0.007	-0.019	20.252	0.006	0.006	0.000	0.000	0.000	0.000
85	B	1081	GLY	0	0.067	0.038	22.394	0.014	0.014	0.000	0.000	0.000	0.000
86	B	1082	PRO	0	-0.020	0.010	25.601	-0.012	-0.012	0.000	0.000	0.000	0.000
87	B	1083	TRP	0	0.005	-0.015	25.004	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	1084	LYS	1	0.945	0.981	28.316	0.033	0.033	0.000	0.000	0.000	0.000
89	B	1085	LEU	0	-0.052	-0.010	27.856	0.002	0.002	0.000	0.000	0.000	0.000
90	B	1086	ASP	-1	-0.866	-0.943	31.864	-0.046	-0.046	0.000	0.000	0.000	0.000
91	B	1087	ALA	0	-0.068	-0.013	35.285	0.002	0.002	0.000	0.000	0.000	0.000
92	B	1088	ALA	0	0.031	0.014	35.862	-0.005	-0.005	0.000	0.000	0.000	0.000
93	B	1089	TRP	0	0.023	-0.003	38.277	0.003	0.003	0.000	0.000	0.000	0.000
94	B	1090	ASP	-1	-0.856	-0.886	39.917	-0.047	-0.047	0.000	0.000	0.000	0.000
95	B	1091	GLY	0	0.041	0.011	42.676	0.002	0.002	0.000	0.000	0.000	0.000
96	B	1092	HIS	1	0.859	0.919	44.097	0.043	0.043	0.000	0.000	0.000	0.000
97	B	1093	SER	0	-0.134	-0.106	43.168	0.002	0.002	0.000	0.000	0.000	0.000
98	B	1094	GLU	-1	-0.850	-0.915	41.591	-0.056	-0.056	0.000	0.000	0.000	0.000
99	B	1095	VAL	0	-0.070	-0.031	36.372	0.003	0.003	0.000	0.000	0.000	0.000
100	B	1096	GLN	0	0.071	0.020	35.049	0.001	0.001	0.000	0.000	0.000	0.000
101	B	1097	LEU	0	-0.036	0.005	28.931	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	1098	LEU	0	0.039	0.025	27.643	0.002	0.002	0.000	0.000	0.000	0.000
103	B	1099	ALA	0	0.015	-0.002	27.269	-0.011	-0.011	0.000	0.000	0.000	0.000
104	B	1100	VAL	0	0.025	-0.017	21.654	0.009	0.009	0.000	0.000	0.000	0.000
105	B	1101	PRO	0	0.013	0.002	22.691	-0.025	-0.025	0.000	0.000	0.000	0.000
106	B	1102	PRO	0	-0.011	0.001	19.333	0.004	0.004	0.000	0.000	0.000	0.000
107	B	1103	GLY	0	-0.014	-0.016	19.597	0.012	0.012	0.000	0.000	0.000	0.000
108	B	1104	GLU	-1	-0.891	-0.911	20.979	-0.119	-0.119	0.000	0.000	0.000	0.000
109	B	1105	ARG	1	0.976	0.988	23.425	0.062	0.062	0.000	0.000	0.000	0.000
110	B	1106	ALA	0	0.042	0.017	25.274	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	1107	ARG	1	0.828	0.895	26.682	0.128	0.128	0.000	0.000	0.000	0.000
112	B	1108	ASN	0	0.024	0.025	30.209	-0.010	-0.010	0.000	0.000	0.000	0.000
113	B	1109	ILE	0	0.013	0.015	31.768	0.002	0.002	0.000	0.000	0.000	0.000
114	B	1110	GLN	0	-0.043	-0.020	35.068	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	1111	THR	0	-0.021	-0.018	36.089	0.000	0.000	0.000	0.000	0.000	0.000
116	B	1112	LEU	0	0.028	0.012	39.273	0.001	0.001	0.000	0.000	0.000	0.000
117	B	1113	PRO	0	-0.052	-0.011	37.707	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	1114	GLY	0	0.035	0.025	39.258	0.005	0.005	0.000	0.000	0.000	0.000
119	B	1115	ILE	0	-0.013	-0.011	39.997	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	1116	PHE	0	-0.008	-0.009	38.377	0.001	0.001	0.000	0.000	0.000	0.000
121	B	1117	LYS	1	0.892	0.949	41.174	0.062	0.062	0.000	0.000	0.000	0.000
122	B	1118	THR	0	-0.011	-0.016	38.155	-0.006	-0.006	0.000	0.000	0.000	0.000
123	B	1119	LYS	1	0.920	0.958	40.261	0.069	0.069	0.000	0.000	0.000	0.000
124	B	1120	ASP	-1	-0.952	-0.982	39.583	-0.071	-0.071	0.000	0.000	0.000	0.000
125	B	1121	GLY	0	0.064	0.035	40.935	0.000	0.000	0.000	0.000	0.000	0.000
126	B	1122	ASP	-1	-0.893	-0.953	41.743	-0.063	-0.063	0.000	0.000	0.000	0.000
127	B	1123	ILE	0	-0.044	0.039	35.383	0.002	0.002	0.000	0.000	0.000	0.000
128	B	1124	GLY	0	0.017	0.008	38.562	0.000	0.000	0.000	0.000	0.000	0.000
129	B	1125	ALA	0	0.024	-0.011	35.301	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	1126	VAL	0	0.023	0.006	33.071	0.005	0.005	0.000	0.000	0.000	0.000
131	B	1127	ALA	0	0.005	0.006	34.130	-0.007	-0.007	0.000	0.000	0.000	0.000
132	B	1128	LEU	0	0.023	0.006	32.996	0.004	0.004	0.000	0.000	0.000	0.000
133	B	1129	ASP	-1	-0.887	-0.897	31.074	-0.140	-0.140	0.000	0.000	0.000	0.000
134	B	1130	TYR	0	0.001	-0.017	26.883	0.003	0.003	0.000	0.000	0.000	0.000
135	B	1131	PRO	0	0.021	0.012	23.696	-0.010	-0.010	0.000	0.000	0.000	0.000
136	B	1132	ALA	0	0.021	0.026	21.878	0.001	0.001	0.000	0.000	0.000	0.000
137	B	1133	GLY	0	0.036	0.019	19.590	-0.022	-0.022	0.000	0.000	0.000	0.000
138	B	1134	THR	0	0.011	-0.012	20.329	0.000	0.000	0.000	0.000	0.000	0.000
139	B	1135	SER	0	-0.036	-0.023	22.699	0.013	0.013	0.000	0.000	0.000	0.000
140	B	1136	GLY	0	0.003	-0.006	22.160	-0.022	-0.022	0.000	0.000	0.000	0.000
141	B	1137	SER	0	-0.004	0.011	23.961	0.014	0.014	0.000	0.000	0.000	0.000
142	B	1138	PRO	0	0.007	0.027	25.446	0.004	0.004	0.000	0.000	0.000	0.000
143	B	1139	ILE	0	0.026	0.011	28.248	0.003	0.003	0.000	0.000	0.000	0.000
144	B	1140	LEU	0	0.033	0.015	31.093	0.004	0.004	0.000	0.000	0.000	0.000
145	B	1141	ASP	-1	-0.755	-0.889	34.367	-0.048	-0.048	0.000	0.000	0.000	0.000
146	B	1142	LYS	1	0.944	0.935	37.700	0.042	0.042	0.000	0.000	0.000	0.000
147	B	1143	CYS	0	-0.146	-0.061	39.907	0.004	0.004	0.000	0.000	0.000	0.000
148	B	1144	GLY	0	0.044	0.035	35.933	0.003	0.003	0.000	0.000	0.000	0.000
149	B	1145	ARG	1	0.865	0.939	34.117	0.038	0.038	0.000	0.000	0.000	0.000
150	B	1146	VAL	0	0.026	0.006	29.231	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	1147	ILE	0	-0.038	-0.009	32.490	0.002	0.002	0.000	0.000	0.000	0.000
152	B	1148	GLY	0	0.018	0.003	31.540	0.000	0.000	0.000	0.000	0.000	0.000
153	B	1149	LEU	0	-0.041	-0.012	24.978	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	1150	TYR	0	0.018	-0.038	26.434	-0.006	-0.006	0.000	0.000	0.000	0.000
155	B	1151	GLY	0	-0.004	-0.010	26.843	-0.016	-0.016	0.000	0.000	0.000	0.000
156	B	1152	ASN	0	-0.030	-0.019	27.828	0.001	0.001	0.000	0.000	0.000	0.000
157	B	1153	GLY	0	0.003	-0.025	29.934	0.005	0.005	0.000	0.000	0.000	0.000
158	B	1154	VAL	0	-0.032	0.006	32.766	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	1155	VAL	0	0.061	0.017	35.259	0.002	0.002	0.000	0.000	0.000	0.000
160	B	1156	ILE	0	-0.010	0.001	37.670	0.002	0.002	0.000	0.000	0.000	0.000
161	B	1157	LYS	1	0.917	0.950	41.268	0.046	0.046	0.000	0.000	0.000	0.000
162	B	1158	ASN	0	-0.016	0.009	43.401	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:48:SER)