FMO DATABASE

FMODB ID: 8215Y

Calculation Name: 1GXJ-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1GXJ

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9X0R4

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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1440592.354891
FMO2-HF: Nuclear repulsion	1380276.64434
FMO2-HF: Total energy	-60315.71055
FMO2-MP2: Total energy	-60495.848171

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:498:GLY)

Summations of interaction energy for fragment #1(A:498:GLY)

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.
-2.128	-1.1	-0.013	-0.483	-0.533	0.001

Interaction energy analysis for fragmet #1(A:498:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.003

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	500	SER	0	0.028	0.009	3.855	2.690	3.573	-0.012	-0.463	-0.409	0.001
4	A	501	ARG	1	0.972	0.988	7.164	-0.294	-0.294	0.000	0.000	0.000	0.000
5	A	502	ALA	0	0.014	0.022	8.995	0.019	0.019	0.000	0.000	0.000	0.000
6	A	503	VAL	0	0.060	0.016	6.487	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	504	ARG	1	0.855	0.932	4.686	-4.384	-4.239	-0.001	-0.020	-0.124	0.000
8	A	505	ALA	0	0.077	0.040	7.146	-0.227	-0.227	0.000	0.000	0.000	0.000
9	A	506	VAL	0	-0.028	-0.017	10.831	-0.093	-0.093	0.000	0.000	0.000	0.000
10	A	507	PHE	0	-0.020	-0.014	7.844	-0.133	-0.133	0.000	0.000	0.000	0.000
11	A	508	GLU	-1	-1.002	-1.006	9.245	1.321	1.321	0.000	0.000	0.000	0.000
12	A	509	GLU	-1	-0.821	-0.901	10.886	0.290	0.290	0.000	0.000	0.000	0.000
13	A	510	LYS	1	0.974	0.991	11.187	-0.154	-0.154	0.000	0.000	0.000	0.000
14	A	511	GLU	-1	-0.897	-0.954	14.387	0.170	0.170	0.000	0.000	0.000	0.000
15	A	512	ARG	1	0.822	0.909	17.538	-0.224	-0.224	0.000	0.000	0.000	0.000
16	A	513	PHE	0	-0.036	-0.018	15.267	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	514	PRO	0	0.032	0.010	17.974	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	515	GLY	0	0.011	0.020	20.318	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	516	LEU	0	-0.032	-0.018	12.293	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	517	VAL	0	-0.051	-0.019	15.291	0.004	0.004	0.000	0.000	0.000	0.000
21	A	518	ASP	-1	-0.793	-0.896	9.511	-0.613	-0.613	0.000	0.000	0.000	0.000
22	A	519	VAL	0	-0.035	-0.020	7.238	0.079	0.079	0.000	0.000	0.000	0.000
23	A	520	VAL	0	0.008	-0.001	10.578	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	521	SER	0	-0.025	-0.032	8.091	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	522	ASN	0	-0.081	-0.035	6.809	-0.201	-0.201	0.000	0.000	0.000	0.000
26	A	523	LEU	0	-0.035	-0.014	10.877	0.104	0.104	0.000	0.000	0.000	0.000
27	A	524	ILE	0	-0.025	0.004	14.078	0.063	0.063	0.000	0.000	0.000	0.000
28	A	525	GLU	-1	-0.821	-0.888	15.114	-0.266	-0.266	0.000	0.000	0.000	0.000
29	A	526	VAL	0	0.009	-0.005	16.647	0.028	0.028	0.000	0.000	0.000	0.000
30	A	527	ASP	-1	-0.803	-0.873	18.808	-0.204	-0.204	0.000	0.000	0.000	0.000
31	A	528	GLU	-1	-0.883	-0.945	18.439	-0.245	-0.245	0.000	0.000	0.000	0.000
32	A	529	LYS	1	0.822	0.897	19.507	0.167	0.167	0.000	0.000	0.000	0.000
33	A	530	TYR	0	0.026	-0.004	21.311	0.014	0.014	0.000	0.000	0.000	0.000
34	A	531	SER	0	-0.028	-0.012	15.941	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	532	LEU	0	0.055	0.024	17.000	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	533	ALA	0	0.000	0.006	18.450	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	534	VAL	0	0.032	0.006	16.990	0.002	0.002	0.000	0.000	0.000	0.000
38	A	535	SER	0	0.019	0.009	14.090	-0.042	-0.042	0.000	0.000	0.000	0.000
39	A	536	VAL	0	-0.068	-0.026	16.015	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	537	LEU	0	-0.036	-0.015	18.627	0.021	0.021	0.000	0.000	0.000	0.000
41	A	538	LEU	0	0.017	0.030	14.206	0.015	0.015	0.000	0.000	0.000	0.000
42	A	539	GLY	0	0.034	0.029	16.032	0.019	0.019	0.000	0.000	0.000	0.000
43	A	540	GLY	0	-0.029	-0.030	13.662	-0.070	-0.070	0.000	0.000	0.000	0.000
44	A	541	THR	0	-0.053	-0.047	13.440	-0.051	-0.051	0.000	0.000	0.000	0.000
45	A	542	ALA	0	0.052	0.030	10.805	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	543	GLN	0	-0.024	-0.011	8.846	-0.149	-0.149	0.000	0.000	0.000	0.000
47	A	544	ASN	0	-0.017	-0.015	10.247	0.092	0.092	0.000	0.000	0.000	0.000
48	A	545	ILE	0	0.028	0.014	10.882	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	546	VAL	0	0.016	0.012	13.146	0.048	0.048	0.000	0.000	0.000	0.000
50	A	547	VAL	0	-0.052	-0.031	15.751	0.019	0.019	0.000	0.000	0.000	0.000
51	A	548	ARG	1	0.874	0.902	18.414	0.111	0.111	0.000	0.000	0.000	0.000
52	A	549	ASN	0	0.031	0.027	21.808	0.001	0.001	0.000	0.000	0.000	0.000
53	A	550	VAL	0	0.017	-0.004	22.531	0.004	0.004	0.000	0.000	0.000	0.000
54	A	551	ASP	-1	-0.905	-0.964	23.598	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	552	THR	0	0.016	0.004	18.444	0.019	0.019	0.000	0.000	0.000	0.000
56	A	553	ALA	0	0.028	0.014	19.245	0.012	0.012	0.000	0.000	0.000	0.000
57	A	554	LYS	1	0.863	0.943	20.305	0.024	0.024	0.000	0.000	0.000	0.000
58	A	555	ALA	0	0.016	0.014	20.850	0.013	0.013	0.000	0.000	0.000	0.000
59	A	556	ILE	0	0.040	0.022	15.177	0.022	0.022	0.000	0.000	0.000	0.000
60	A	557	VAL	0	-0.027	-0.019	17.797	0.027	0.027	0.000	0.000	0.000	0.000
61	A	558	GLU	-1	-0.802	-0.872	19.767	0.102	0.102	0.000	0.000	0.000	0.000
62	A	559	PHE	0	-0.019	-0.008	13.886	0.005	0.005	0.000	0.000	0.000	0.000
63	A	560	LEU	0	-0.017	-0.002	13.423	0.031	0.031	0.000	0.000	0.000	0.000
64	A	561	LYS	1	0.737	0.865	17.454	-0.074	-0.074	0.000	0.000	0.000	0.000
65	A	562	GLN	0	-0.078	-0.055	20.145	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	563	ASN	0	-0.014	-0.009	15.041	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	564	GLU	-1	-0.927	-0.961	17.355	0.241	0.241	0.000	0.000	0.000	0.000
68	A	565	ALA	0	-0.053	-0.015	12.510	0.042	0.042	0.000	0.000	0.000	0.000
69	A	566	GLY	0	-0.010	-0.013	12.878	0.071	0.071	0.000	0.000	0.000	0.000
70	A	567	ARG	1	0.922	0.950	14.203	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	568	VAL	0	0.036	0.017	11.578	0.000	0.000	0.000	0.000	0.000	0.000
72	A	569	THR	0	-0.021	-0.001	13.972	0.038	0.038	0.000	0.000	0.000	0.000
73	A	570	ILE	0	-0.020	-0.010	14.728	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	571	LEU	0	-0.021	-0.006	17.080	0.002	0.002	0.000	0.000	0.000	0.000
75	A	572	PRO	0	0.006	0.006	19.029	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	573	LEU	0	0.025	-0.009	20.353	0.000	0.000	0.000	0.000	0.000	0.000
77	A	574	ASP	-1	-0.812	-0.900	23.175	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	575	LEU	0	-0.080	-0.044	25.371	0.009	0.009	0.000	0.000	0.000	0.000
79	A	576	ILE	0	-0.076	-0.015	21.495	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	577	ASP	-1	-0.804	-0.886	25.377	-0.093	-0.093	0.000	0.000	0.000	0.000
81	A	578	GLY	0	0.025	-0.005	26.528	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	579	SER	0	-0.091	-0.049	27.655	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	580	PHE	0	-0.026	-0.022	28.987	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	581	ASN	0	-0.024	-0.005	31.785	0.006	0.006	0.000	0.000	0.000	0.000
85	A	582	ARG	1	0.822	0.877	30.671	0.113	0.113	0.000	0.000	0.000	0.000
86	A	583	ILE	0	-0.019	-0.016	34.125	0.005	0.005	0.000	0.000	0.000	0.000
87	A	584	SER	0	0.005	0.000	37.371	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	585	GLY	0	0.011	0.008	39.687	0.004	0.004	0.000	0.000	0.000	0.000
89	A	586	LEU	0	-0.015	-0.001	33.306	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	587	GLU	-1	-0.796	-0.902	34.820	-0.092	-0.092	0.000	0.000	0.000	0.000
91	A	588	ASN	0	-0.065	-0.026	35.961	0.002	0.002	0.000	0.000	0.000	0.000
92	A	589	GLU	-1	-0.837	-0.861	36.603	-0.071	-0.071	0.000	0.000	0.000	0.000
93	A	590	ARG	1	0.988	0.984	36.663	0.079	0.079	0.000	0.000	0.000	0.000
94	A	591	GLY	0	0.045	0.022	33.750	0.002	0.002	0.000	0.000	0.000	0.000
95	A	592	PHE	0	-0.017	0.002	31.985	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	593	VAL	0	-0.013	0.007	27.053	0.002	0.002	0.000	0.000	0.000	0.000
97	A	594	GLY	0	0.062	0.014	28.468	0.000	0.000	0.000	0.000	0.000	0.000
98	A	595	TYR	0	-0.032	-0.043	28.002	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	596	ALA	0	0.009	-0.006	22.696	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	597	VAL	0	-0.009	-0.008	23.451	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	598	ASP	-1	-0.788	-0.856	24.995	-0.131	-0.131	0.000	0.000	0.000	0.000
102	A	599	LEU	0	-0.087	-0.032	23.710	0.001	0.001	0.000	0.000	0.000	0.000
103	A	600	VAL	0	-0.053	-0.020	18.828	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	601	LYS	1	0.807	0.901	21.030	0.224	0.224	0.000	0.000	0.000	0.000
105	A	602	PHE	0	0.051	0.024	17.403	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	603	PRO	0	0.017	0.013	18.322	0.021	0.021	0.000	0.000	0.000	0.000
107	A	604	SER	0	0.053	0.003	21.335	0.001	0.001	0.000	0.000	0.000	0.000
108	A	605	ASP	-1	-0.857	-0.905	21.576	-0.140	-0.140	0.000	0.000	0.000	0.000
109	A	606	LEU	0	-0.020	-0.015	17.869	0.002	0.002	0.000	0.000	0.000	0.000
110	A	607	GLU	-1	-0.938	-0.955	22.058	-0.135	-0.135	0.000	0.000	0.000	0.000
111	A	608	VAL	0	0.023	0.002	24.571	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	609	LEU	0	-0.007	0.000	16.892	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	610	GLY	0	0.038	0.013	21.338	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	611	GLY	0	0.007	0.001	22.449	0.001	0.001	0.000	0.000	0.000	0.000
115	A	612	PHE	0	-0.028	-0.018	20.235	0.001	0.001	0.000	0.000	0.000	0.000
116	A	613	LEU	0	-0.052	-0.019	17.324	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	614	PHE	0	-0.013	-0.009	18.570	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	615	GLY	0	0.037	0.036	23.584	0.013	0.013	0.000	0.000	0.000	0.000
119	A	616	ASN	0	-0.039	-0.019	27.161	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	617	SER	0	-0.032	-0.023	25.037	0.004	0.004	0.000	0.000	0.000	0.000
121	A	618	VAL	0	-0.040	-0.012	26.910	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	619	VAL	0	0.007	0.007	23.774	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	620	VAL	0	-0.022	-0.029	26.829	0.012	0.012	0.000	0.000	0.000	0.000
124	A	621	GLU	-1	-0.914	-0.965	27.920	-0.115	-0.115	0.000	0.000	0.000	0.000
125	A	622	THR	0	-0.023	-0.044	28.668	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	623	LEU	0	0.069	0.013	28.856	0.003	0.003	0.000	0.000	0.000	0.000
127	A	624	ASP	-1	-0.907	-0.925	30.977	-0.078	-0.078	0.000	0.000	0.000	0.000
128	A	625	ASP	-1	-0.737	-0.843	32.425	-0.098	-0.098	0.000	0.000	0.000	0.000
129	A	626	ALA	0	0.037	0.032	30.043	0.003	0.003	0.000	0.000	0.000	0.000
130	A	627	ILE	0	-0.011	-0.022	32.102	0.005	0.005	0.000	0.000	0.000	0.000
131	A	628	ARG	1	0.739	0.852	34.832	0.092	0.092	0.000	0.000	0.000	0.000
132	A	629	MET	0	0.007	0.003	33.309	0.004	0.004	0.000	0.000	0.000	0.000
133	A	630	LYS	1	0.811	0.907	31.709	0.109	0.109	0.000	0.000	0.000	0.000
134	A	631	LYS	1	0.890	0.944	35.569	0.077	0.077	0.000	0.000	0.000	0.000
135	A	632	LYS	1	0.814	0.896	39.181	0.073	0.073	0.000	0.000	0.000	0.000
136	A	633	TYR	0	-0.008	-0.026	37.978	0.004	0.004	0.000	0.000	0.000	0.000
137	A	634	ARG	1	0.893	0.942	38.922	0.062	0.062	0.000	0.000	0.000	0.000
138	A	635	LEU	0	0.029	0.039	33.422	0.000	0.000	0.000	0.000	0.000	0.000
139	A	636	ASN	0	0.002	-0.001	34.364	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	637	THR	0	0.010	0.010	29.526	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	638	ARG	1	0.824	0.902	21.194	0.221	0.221	0.000	0.000	0.000	0.000
142	A	639	ILE	0	-0.005	0.001	27.713	0.002	0.002	0.000	0.000	0.000	0.000
143	A	640	ALA	0	0.011	0.012	23.159	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	641	THR	0	-0.055	-0.058	24.742	0.003	0.003	0.000	0.000	0.000	0.000
145	A	642	LEU	0	0.028	0.014	23.696	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	643	ASP	-1	-0.860	-0.895	22.897	-0.174	-0.174	0.000	0.000	0.000	0.000
147	A	644	GLY	0	0.008	0.011	20.826	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	645	GLU	-1	-0.867	-0.907	21.608	-0.142	-0.142	0.000	0.000	0.000	0.000
149	A	646	LEU	0	0.002	-0.008	22.022	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	647	ILE	0	-0.034	-0.015	25.087	0.014	0.014	0.000	0.000	0.000	0.000
151	A	648	SER	0	0.033	0.008	27.174	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	649	GLY	0	0.078	0.029	28.048	0.007	0.007	0.000	0.000	0.000	0.000
153	A	650	ARG	1	0.921	0.947	30.567	0.085	0.085	0.000	0.000	0.000	0.000
154	A	651	GLY	0	-0.004	0.001	31.631	0.006	0.006	0.000	0.000	0.000	0.000
155	A	652	ALA	0	-0.037	-0.011	28.785	0.002	0.002	0.000	0.000	0.000	0.000
156	A	653	ILE	0	0.046	0.025	28.430	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	654	THR	0	-0.057	-0.028	22.783	0.002	0.002	0.000	0.000	0.000	0.000
158	A	655	GLY	0	0.061	0.023	24.138	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	656	GLY	0	-0.010	0.006	24.467	0.011	0.011	0.000	0.000	0.000	0.000
160	A	657	ARG	1	0.813	0.875	21.444	0.141	0.141	0.000	0.000	0.000	0.000
161	A	658	GLU	-1	-0.931	-0.949	18.234	-0.151	-0.151	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:498:GLY)