FMO DATABASE

FMODB ID: VQZG1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1533938.765525
FMO2-HF: Nuclear repulsion	1471836.066577
FMO2-HF: Total energy	-62102.698948
FMO2-MP2: Total energy	-62282.815867

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.
-2.454	2.062	1.635	-2.25	-3.901	-0.004

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 : 0.025 / q_NPA : 0.002

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	-0.816	-0.892	3.704	1.228	2.982	0.018	-0.815	-0.956	0.000
4	B	51	MET	0	-0.027	0.007	6.120	-0.222	-0.222	0.000	0.000	0.000	0.000
5	B	52	TYR	0	-0.027	-0.004	9.073	-0.039	-0.039	0.000	0.000	0.000	0.000
6	B	53	ILE	0	0.013	0.010	12.006	0.006	0.006	0.000	0.000	0.000	0.000
7	B	54	GLU	-1	-0.914	-0.969	14.939	0.052	0.052	0.000	0.000	0.000	0.000
8	B	55	ARG	1	0.769	0.851	17.268	-0.007	-0.007	0.000	0.000	0.000	0.000
9	B	56	ALA	0	-0.018	-0.016	21.107	0.000	0.000	0.000	0.000	0.000	0.000
10	B	57	GLY	0	0.002	-0.002	22.893	-0.001	-0.001	0.000	0.000	0.000	0.000
11	B	58	ASP	-1	-0.812	-0.872	26.309	0.011	0.011	0.000	0.000	0.000	0.000
12	B	59	ILE	0	-0.018	-0.012	27.726	0.002	0.002	0.000	0.000	0.000	0.000
13	B	60	THR	0	0.008	0.007	31.206	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	61	TRP	0	-0.031	-0.005	34.682	0.001	0.001	0.000	0.000	0.000	0.000
15	B	62	GLU	-1	-0.875	-0.922	34.384	0.016	0.016	0.000	0.000	0.000	0.000
16	B	63	LYS	1	0.895	0.934	38.321	-0.010	-0.010	0.000	0.000	0.000	0.000
17	B	64	ASP	-1	-0.942	-0.954	41.238	0.011	0.011	0.000	0.000	0.000	0.000
18	B	65	ALA	0	0.015	-0.002	37.983	0.001	0.001	0.000	0.000	0.000	0.000
19	B	66	GLU	-1	-0.925	-0.953	36.615	0.017	0.017	0.000	0.000	0.000	0.000
20	B	67	VAL	0	-0.031	-0.019	39.526	0.000	0.000	0.000	0.000	0.000	0.000
21	B	68	THR	0	-0.087	-0.035	40.684	0.000	0.000	0.000	0.000	0.000	0.000
22	B	1018	THR	0	0.010	-0.023	20.255	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	1019	THR	0	0.009	0.013	22.221	0.000	0.000	0.000	0.000	0.000	0.000
24	B	1020	ASP	-1	-0.779	-0.881	24.253	0.012	0.012	0.000	0.000	0.000	0.000
25	B	1021	GLY	0	0.024	0.016	26.039	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	1022	VAL	0	0.007	0.012	24.740	0.002	0.002	0.000	0.000	0.000	0.000
27	B	1023	TYR	0	-0.102	-0.069	18.817	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	1024	ARG	1	0.844	0.909	17.338	-0.050	-0.050	0.000	0.000	0.000	0.000
29	B	1025	VAL	0	0.001	-0.004	15.570	0.000	0.000	0.000	0.000	0.000	0.000
30	B	1026	MET	0	-0.014	0.015	12.481	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	1027	THR	0	-0.031	-0.036	9.095	0.017	0.017	0.000	0.000	0.000	0.000
32	B	1028	ARG	1	0.890	0.977	2.898	-4.522	-3.048	0.757	-0.693	-1.538	-0.003
33	B	1029	ARG	1	0.983	0.957	5.543	-0.047	-0.047	0.000	0.000	0.000	0.000
34	B	1030	LEU	0	0.011	0.002	2.217	-0.948	0.173	0.861	-0.754	-1.229	-0.001
35	B	1031	LEU	0	0.016	0.017	3.712	2.015	2.182	-0.001	0.012	-0.178	0.000
36	B	1032	GLY	0	0.046	0.037	6.952	-0.066	-0.066	0.000	0.000	0.000	0.000
37	B	1033	SER	0	-0.022	-0.025	8.326	0.035	0.035	0.000	0.000	0.000	0.000
38	B	1034	THR	0	-0.013	-0.002	10.919	-0.028	-0.028	0.000	0.000	0.000	0.000
39	B	1035	GLN	0	0.042	0.007	13.590	0.011	0.011	0.000	0.000	0.000	0.000
40	B	1036	VAL	0	-0.042	-0.015	14.914	-0.010	-0.010	0.000	0.000	0.000	0.000
41	B	1037	GLY	0	-0.012	-0.024	16.988	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	1038	VAL	0	-0.013	0.016	19.350	0.003	0.003	0.000	0.000	0.000	0.000
43	B	1039	GLY	0	0.030	0.019	21.630	0.003	0.003	0.000	0.000	0.000	0.000
44	B	1040	VAL	0	0.007	0.004	23.187	-0.003	-0.003	0.000	0.000	0.000	0.000
45	B	1041	MET	0	-0.064	0.009	20.285	0.002	0.002	0.000	0.000	0.000	0.000
46	B	1042	GLN	0	-0.006	-0.026	24.820	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	1043	GLU	-1	-0.797	-0.888	28.020	0.014	0.014	0.000	0.000	0.000	0.000
48	B	1044	GLY	0	-0.007	0.003	25.259	0.000	0.000	0.000	0.000	0.000	0.000
49	B	1045	VAL	0	-0.062	-0.009	24.281	0.001	0.001	0.000	0.000	0.000	0.000
50	B	1046	PHE	0	0.030	0.005	19.265	0.000	0.000	0.000	0.000	0.000	0.000
51	B	1047	HIS	0	0.009	0.009	22.857	0.003	0.003	0.000	0.000	0.000	0.000
52	B	1048	THR	0	-0.001	-0.026	19.985	0.001	0.001	0.000	0.000	0.000	0.000
53	B	1049	MET	0	-0.009	0.015	23.319	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	1050	TRP	0	0.019	0.029	21.397	0.007	0.007	0.000	0.000	0.000	0.000
55	B	1051	HIS	1	0.749	0.815	20.715	-0.039	-0.039	0.000	0.000	0.000	0.000
56	B	1052	VAL	0	-0.060	-0.009	18.327	0.003	0.003	0.000	0.000	0.000	0.000
57	B	1053	THR	0	0.056	0.008	16.004	0.008	0.008	0.000	0.000	0.000	0.000
58	B	1054	LYS	1	0.860	0.937	16.045	-0.057	-0.057	0.000	0.000	0.000	0.000
59	B	1055	GLY	0	0.048	0.031	18.589	0.002	0.002	0.000	0.000	0.000	0.000
60	B	1056	SER	0	-0.062	-0.038	12.798	0.015	0.015	0.000	0.000	0.000	0.000
61	B	1057	ALA	0	0.016	0.025	12.754	-0.024	-0.024	0.000	0.000	0.000	0.000
62	B	1058	LEU	0	-0.034	-0.009	12.546	0.041	0.041	0.000	0.000	0.000	0.000
63	B	1059	ARG	1	0.815	0.889	8.350	0.053	0.053	0.000	0.000	0.000	0.000
64	B	1060	SER	0	0.028	0.002	11.640	0.015	0.015	0.000	0.000	0.000	0.000
65	B	1061	GLY	0	0.039	0.027	14.636	-0.014	-0.014	0.000	0.000	0.000	0.000
66	B	1062	GLU	-1	-0.888	-0.943	12.497	-0.147	-0.147	0.000	0.000	0.000	0.000
67	B	1063	GLY	0	0.012	0.019	13.228	-0.027	-0.027	0.000	0.000	0.000	0.000
68	B	1064	ARG	1	0.835	0.888	10.245	0.102	0.102	0.000	0.000	0.000	0.000
69	B	1065	LEU	0	0.030	0.018	14.082	-0.009	-0.009	0.000	0.000	0.000	0.000
70	B	1066	ASP	-1	-0.860	-0.932	15.819	0.094	0.094	0.000	0.000	0.000	0.000
71	B	1067	PRO	0	-0.037	-0.019	17.384	-0.011	-0.011	0.000	0.000	0.000	0.000
72	B	1068	TYR	0	-0.033	-0.013	20.297	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	1069	TRP	0	0.005	-0.007	23.934	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	1070	GLY	0	0.023	0.001	24.621	0.005	0.005	0.000	0.000	0.000	0.000
75	B	1071	ASP	-1	-0.820	-0.866	25.874	0.033	0.033	0.000	0.000	0.000	0.000
76	B	1072	VAL	0	-0.006	-0.012	24.879	0.000	0.000	0.000	0.000	0.000	0.000
77	B	1073	LYS	1	0.879	0.920	27.020	-0.035	-0.035	0.000	0.000	0.000	0.000
78	B	1074	GLN	0	-0.013	-0.013	30.519	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	1075	ASP	-1	-0.753	-0.837	25.127	0.048	0.048	0.000	0.000	0.000	0.000
80	B	1076	LEU	0	-0.038	-0.014	26.010	0.000	0.000	0.000	0.000	0.000	0.000
81	B	1077	VAL	0	-0.012	-0.018	20.907	0.002	0.002	0.000	0.000	0.000	0.000
82	B	1078	SER	0	0.000	-0.011	23.636	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	1079	TYR	0	0.001	-0.012	17.047	0.000	0.000	0.000	0.000	0.000	0.000
84	B	1080	CYS	0	-0.037	-0.027	20.471	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	1081	GLY	0	0.043	0.029	22.721	-0.005	-0.005	0.000	0.000	0.000	0.000
86	B	1082	PRO	0	-0.002	0.007	26.144	0.004	0.004	0.000	0.000	0.000	0.000
87	B	1083	TRP	0	0.012	-0.016	26.684	0.000	0.000	0.000	0.000	0.000	0.000
88	B	1084	LYS	1	0.831	0.904	29.165	-0.016	-0.016	0.000	0.000	0.000	0.000
89	B	1085	LEU	0	-0.050	-0.014	28.626	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	1086	ASP	-1	-0.876	-0.935	32.757	0.016	0.016	0.000	0.000	0.000	0.000
91	B	1087	ALA	0	-0.030	0.000	36.320	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	1088	ALA	0	0.047	0.019	37.147	0.001	0.001	0.000	0.000	0.000	0.000
93	B	1089	TRP	0	0.077	0.034	39.614	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	1090	ASP	-1	-0.868	-0.934	41.245	0.012	0.012	0.000	0.000	0.000	0.000
95	B	1091	GLY	0	0.016	0.016	44.123	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	1092	HIS	1	0.884	0.943	45.626	-0.011	-0.011	0.000	0.000	0.000	0.000
97	B	1093	SER	0	-0.081	-0.058	44.553	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	1094	GLU	-1	-0.756	-0.853	42.305	0.014	0.014	0.000	0.000	0.000	0.000
99	B	1095	VAL	0	-0.075	-0.036	37.519	0.000	0.000	0.000	0.000	0.000	0.000
100	B	1096	GLN	0	0.031	0.003	35.886	0.000	0.000	0.000	0.000	0.000	0.000
101	B	1097	LEU	0	-0.003	0.009	30.099	0.001	0.001	0.000	0.000	0.000	0.000
102	B	1098	LEU	0	0.033	0.023	28.694	0.000	0.000	0.000	0.000	0.000	0.000
103	B	1099	ALA	0	0.013	0.012	28.333	0.002	0.002	0.000	0.000	0.000	0.000
104	B	1100	VAL	0	0.010	-0.019	22.507	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	1101	PRO	0	0.039	0.026	23.375	0.004	0.004	0.000	0.000	0.000	0.000
106	B	1102	PRO	0	0.002	0.008	19.732	0.003	0.003	0.000	0.000	0.000	0.000
107	B	1103	GLY	0	-0.015	0.001	19.739	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	1104	GLU	-1	-0.855	-0.907	20.791	0.031	0.031	0.000	0.000	0.000	0.000
109	B	1105	ARG	1	0.984	0.999	23.441	-0.022	-0.022	0.000	0.000	0.000	0.000
110	B	1106	ALA	0	0.035	0.015	25.698	0.000	0.000	0.000	0.000	0.000	0.000
111	B	1107	ARG	1	0.777	0.858	27.406	-0.030	-0.030	0.000	0.000	0.000	0.000
112	B	1108	ASN	0	-0.023	-0.024	31.152	0.002	0.002	0.000	0.000	0.000	0.000
113	B	1109	ILE	0	-0.018	0.003	32.314	0.000	0.000	0.000	0.000	0.000	0.000
114	B	1110	GLN	0	-0.057	-0.038	35.943	0.000	0.000	0.000	0.000	0.000	0.000
115	B	1111	THR	0	0.017	-0.010	37.102	0.000	0.000	0.000	0.000	0.000	0.000
116	B	1112	LEU	0	0.022	0.011	40.257	0.000	0.000	0.000	0.000	0.000	0.000
117	B	1113	PRO	0	-0.064	-0.019	39.022	0.000	0.000	0.000	0.000	0.000	0.000
118	B	1114	GLY	0	0.036	0.032	40.490	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	1115	ILE	0	-0.029	-0.029	41.442	0.001	0.001	0.000	0.000	0.000	0.000
120	B	1116	PHE	0	-0.013	-0.003	39.683	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	1117	LYS	1	0.811	0.888	42.354	-0.013	-0.013	0.000	0.000	0.000	0.000
122	B	1118	THR	0	-0.014	-0.006	39.165	0.001	0.001	0.000	0.000	0.000	0.000
123	B	1119	LYS	1	0.922	0.961	40.940	-0.016	-0.016	0.000	0.000	0.000	0.000
124	B	1120	ASP	-1	-0.923	-0.976	40.777	0.018	0.018	0.000	0.000	0.000	0.000
125	B	1121	GLY	0	0.047	0.017	42.513	0.000	0.000	0.000	0.000	0.000	0.000
126	B	1122	ASP	-1	-0.841	-0.888	43.618	0.013	0.013	0.000	0.000	0.000	0.000
127	B	1123	ILE	0	-0.010	0.005	37.325	0.000	0.000	0.000	0.000	0.000	0.000
128	B	1124	GLY	0	0.037	0.011	39.667	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	1125	ALA	0	0.014	-0.005	36.642	0.001	0.001	0.000	0.000	0.000	0.000
130	B	1126	VAL	0	0.017	0.000	34.527	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	1127	ALA	0	-0.002	0.008	35.295	0.001	0.001	0.000	0.000	0.000	0.000
132	B	1128	LEU	0	0.026	0.013	34.281	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	1129	ASP	-1	-0.891	-0.918	32.016	0.022	0.022	0.000	0.000	0.000	0.000
134	B	1130	TYR	0	0.033	-0.007	27.826	0.001	0.001	0.000	0.000	0.000	0.000
135	B	1131	PRO	0	-0.009	0.015	24.243	0.000	0.000	0.000	0.000	0.000	0.000
136	B	1132	ALA	0	0.034	0.012	21.697	0.002	0.002	0.000	0.000	0.000	0.000
137	B	1133	GLY	0	0.050	0.029	20.216	0.002	0.002	0.000	0.000	0.000	0.000
138	B	1134	THR	0	0.000	-0.009	20.893	0.003	0.003	0.000	0.000	0.000	0.000
139	B	1135	SER	0	-0.044	-0.008	22.903	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	1136	GLY	0	0.037	0.007	23.110	0.005	0.005	0.000	0.000	0.000	0.000
141	B	1137	SER	0	-0.028	-0.013	25.091	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	1138	PRO	0	0.018	0.017	26.825	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	1139	ILE	0	0.006	0.008	29.656	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	1140	LEU	0	0.005	0.010	32.153	0.000	0.000	0.000	0.000	0.000	0.000
145	B	1141	ASP	-1	-0.725	-0.860	35.679	0.013	0.013	0.000	0.000	0.000	0.000
146	B	1142	LYS	1	0.875	0.923	39.044	-0.012	-0.012	0.000	0.000	0.000	0.000
147	B	1143	CYS	0	-0.113	-0.046	40.927	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	1144	GLY	0	0.025	0.018	36.885	0.000	0.000	0.000	0.000	0.000	0.000
149	B	1145	ARG	1	0.851	0.914	35.229	-0.011	-0.011	0.000	0.000	0.000	0.000
150	B	1146	VAL	0	0.027	0.008	30.476	0.000	0.000	0.000	0.000	0.000	0.000
151	B	1147	ILE	0	-0.038	-0.016	33.725	0.000	0.000	0.000	0.000	0.000	0.000
152	B	1148	GLY	0	0.020	0.001	32.812	0.000	0.000	0.000	0.000	0.000	0.000
153	B	1149	LEU	0	-0.038	-0.011	26.247	0.000	0.000	0.000	0.000	0.000	0.000
154	B	1150	TYR	0	0.006	-0.018	27.504	0.001	0.001	0.000	0.000	0.000	0.000
155	B	1151	GLY	0	0.024	-0.001	27.766	0.003	0.003	0.000	0.000	0.000	0.000
156	B	1152	ASN	0	-0.046	-0.027	28.803	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	1153	GLY	0	0.009	0.013	31.137	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	1154	VAL	0	-0.055	-0.019	34.071	0.001	0.001	0.000	0.000	0.000	0.000
159	B	1155	VAL	0	0.058	0.027	36.759	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	1156	ILE	0	-0.011	-0.013	39.003	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	1157	LYS	1	0.865	0.929	42.700	-0.013	-0.013	0.000	0.000	0.000	0.000
162	B	1158	ASN	0	-0.026	-0.005	44.470	-0.001	-0.001	0.000	0.000	0.000	0.000

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