FMO DATABASE

FMODB ID: 14Q7Z

Calculation Name: 1GXJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GXJ

Chain ID: A

ChEMBL ID:

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:

Apendix: None

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	161
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1440295.889983
FMO2-HF: Nuclear repulsion	1379981.486805
FMO2-HF: Total energy	-60314.403178
FMO2-MP2: Total energy	-60494.675071

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.
-0.867	0.208	-0.017	-0.574	-0.483	0.002

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 : 0.020 / q_NPA : 0.008

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	0.017	0.000	3.811	-0.201	0.757	-0.016	-0.560	-0.382	0.002
4	A	501	ARG	1	0.988	0.986	6.977	0.294	0.294	0.000	0.000	0.000	0.000
5	A	502	ALA	0	0.014	0.026	8.389	0.143	0.143	0.000	0.000	0.000	0.000
6	A	503	VAL	0	0.072	0.028	7.368	0.012	0.012	0.000	0.000	0.000	0.000
7	A	504	ARG	1	0.883	0.940	4.216	-1.633	-1.516	-0.001	-0.014	-0.101	0.000
8	A	505	ALA	0	0.047	0.016	7.596	-0.127	-0.127	0.000	0.000	0.000	0.000
9	A	506	VAL	0	-0.035	-0.025	11.105	-0.060	-0.060	0.000	0.000	0.000	0.000
10	A	507	PHE	0	-0.006	-0.010	9.027	-0.055	-0.055	0.000	0.000	0.000	0.000
11	A	508	GLU	-1	-0.994	-0.968	9.945	0.736	0.736	0.000	0.000	0.000	0.000
12	A	509	GLU	-1	-0.893	-0.942	11.680	0.251	0.251	0.000	0.000	0.000	0.000
13	A	510	LYS	1	0.984	0.984	13.141	-0.612	-0.612	0.000	0.000	0.000	0.000
14	A	511	GLU	-1	-0.921	-0.953	15.703	0.321	0.321	0.000	0.000	0.000	0.000
15	A	512	ARG	1	0.874	0.951	18.506	-0.300	-0.300	0.000	0.000	0.000	0.000
16	A	513	PHE	0	-0.060	-0.043	16.280	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	514	PRO	0	0.049	0.027	19.104	0.022	0.022	0.000	0.000	0.000	0.000
18	A	515	GLY	0	-0.013	0.000	21.498	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	516	LEU	0	-0.031	-0.025	13.578	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	517	VAL	0	-0.060	-0.017	16.728	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	518	ASP	-1	-0.799	-0.906	10.892	0.767	0.767	0.000	0.000	0.000	0.000
22	A	519	VAL	0	-0.082	-0.039	7.853	-0.100	-0.100	0.000	0.000	0.000	0.000
23	A	520	VAL	0	0.024	-0.004	11.222	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	521	SER	0	-0.020	-0.025	8.395	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	522	ASN	0	-0.056	-0.022	7.628	-0.181	-0.181	0.000	0.000	0.000	0.000
26	A	523	LEU	0	-0.048	-0.021	10.834	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	524	ILE	0	-0.057	-0.013	13.616	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	525	GLU	-1	-0.916	-0.933	14.775	0.050	0.050	0.000	0.000	0.000	0.000
29	A	526	VAL	0	-0.034	-0.041	16.579	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	527	ASP	-1	-0.879	-0.937	18.355	-0.048	-0.048	0.000	0.000	0.000	0.000
31	A	528	GLU	-1	-0.888	-0.943	17.901	-0.100	-0.100	0.000	0.000	0.000	0.000
32	A	529	LYS	1	0.906	0.944	19.304	0.031	0.031	0.000	0.000	0.000	0.000
33	A	530	TYR	0	0.020	-0.004	21.131	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	531	SER	0	-0.014	0.006	15.443	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	532	LEU	0	0.037	0.037	16.591	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	533	ALA	0	0.025	0.011	18.018	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	534	VAL	0	0.028	0.001	16.488	0.000	0.000	0.000	0.000	0.000	0.000
38	A	535	SER	0	-0.010	-0.001	13.725	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	536	VAL	0	0.010	0.009	15.651	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	537	LEU	0	-0.044	-0.018	18.301	0.008	0.008	0.000	0.000	0.000	0.000
41	A	538	LEU	0	0.019	0.041	14.110	0.012	0.012	0.000	0.000	0.000	0.000
42	A	539	GLY	0	0.043	0.049	16.314	0.014	0.014	0.000	0.000	0.000	0.000
43	A	540	GLY	0	-0.014	-0.025	13.512	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	541	THR	0	-0.051	-0.048	13.571	0.014	0.014	0.000	0.000	0.000	0.000
45	A	542	ALA	0	0.059	0.034	11.029	0.048	0.048	0.000	0.000	0.000	0.000
46	A	543	GLN	0	-0.062	-0.032	9.010	0.138	0.138	0.000	0.000	0.000	0.000
47	A	544	ASN	0	0.001	0.004	10.412	0.070	0.070	0.000	0.000	0.000	0.000
48	A	545	ILE	0	0.009	-0.004	11.841	0.049	0.049	0.000	0.000	0.000	0.000
49	A	546	VAL	0	0.025	0.023	14.151	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	547	VAL	0	-0.026	-0.011	16.834	0.045	0.045	0.000	0.000	0.000	0.000
51	A	548	ARG	1	0.950	0.956	19.338	-0.205	-0.205	0.000	0.000	0.000	0.000
52	A	549	ASN	0	0.054	0.046	22.859	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	550	VAL	0	0.035	-0.001	23.425	0.015	0.015	0.000	0.000	0.000	0.000
54	A	551	ASP	-1	-0.909	-0.942	24.640	0.114	0.114	0.000	0.000	0.000	0.000
55	A	552	THR	0	-0.015	-0.025	19.575	0.011	0.011	0.000	0.000	0.000	0.000
56	A	553	ALA	0	0.022	0.009	20.272	0.022	0.022	0.000	0.000	0.000	0.000
57	A	554	LYS	1	0.901	0.947	21.058	-0.089	-0.089	0.000	0.000	0.000	0.000
58	A	555	ALA	0	0.023	0.023	21.882	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	556	ILE	0	0.039	0.022	15.986	0.005	0.005	0.000	0.000	0.000	0.000
60	A	557	VAL	0	-0.026	-0.008	18.586	0.003	0.003	0.000	0.000	0.000	0.000
61	A	558	GLU	-1	-0.910	-0.971	20.308	0.110	0.110	0.000	0.000	0.000	0.000
62	A	559	PHE	0	-0.004	-0.011	14.557	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	560	LEU	0	-0.072	-0.045	13.951	0.004	0.004	0.000	0.000	0.000	0.000
64	A	561	LYS	1	0.839	0.933	17.819	-0.119	-0.119	0.000	0.000	0.000	0.000
65	A	562	GLN	0	-0.046	-0.011	21.002	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	563	ASN	0	-0.010	0.004	15.622	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	564	GLU	-1	-0.928	-0.954	17.531	0.075	0.075	0.000	0.000	0.000	0.000
68	A	565	ALA	0	-0.035	-0.006	12.676	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	566	GLY	0	-0.017	-0.036	13.158	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	567	ARG	1	0.935	0.960	14.480	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	568	VAL	0	0.034	0.018	12.155	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	569	THR	0	-0.009	0.003	14.346	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	570	ILE	0	-0.026	-0.006	15.417	0.029	0.029	0.000	0.000	0.000	0.000
74	A	571	LEU	0	-0.019	-0.009	17.340	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	572	PRO	0	-0.030	-0.003	19.761	0.019	0.019	0.000	0.000	0.000	0.000
76	A	573	LEU	0	0.042	-0.004	21.150	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	574	ASP	-1	-0.809	-0.905	23.865	0.094	0.094	0.000	0.000	0.000	0.000
78	A	575	LEU	0	-0.075	-0.038	26.008	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	576	ILE	0	-0.092	-0.028	22.146	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	577	ASP	-1	-0.805	-0.883	25.810	0.028	0.028	0.000	0.000	0.000	0.000
81	A	578	GLY	0	0.020	-0.004	26.825	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	579	SER	0	-0.082	-0.051	27.605	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	580	PHE	0	-0.022	-0.024	28.745	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	581	ASN	0	0.010	0.012	31.607	0.003	0.003	0.000	0.000	0.000	0.000
85	A	582	ARG	1	0.797	0.864	30.474	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	583	ILE	0	-0.019	-0.021	33.371	0.001	0.001	0.000	0.000	0.000	0.000
87	A	584	SER	0	0.036	-0.001	36.919	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	585	GLY	0	0.000	0.006	39.607	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	586	LEU	0	0.024	0.008	33.362	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	587	GLU	-1	-0.871	-0.951	34.908	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	588	ASN	0	-0.065	-0.022	35.870	0.000	0.000	0.000	0.000	0.000	0.000
92	A	589	GLU	-1	-0.859	-0.886	36.458	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	590	ARG	1	0.977	0.980	36.572	0.031	0.031	0.000	0.000	0.000	0.000
94	A	591	GLY	0	0.034	0.014	33.495	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	592	PHE	0	-0.015	0.023	31.681	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	593	VAL	0	-0.012	0.009	26.732	0.001	0.001	0.000	0.000	0.000	0.000
97	A	594	GLY	0	0.040	-0.010	28.759	0.004	0.004	0.000	0.000	0.000	0.000
98	A	595	TYR	0	0.021	0.021	27.703	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	596	ALA	0	0.054	0.014	22.499	0.002	0.002	0.000	0.000	0.000	0.000
100	A	597	VAL	0	-0.048	-0.022	23.544	0.002	0.002	0.000	0.000	0.000	0.000
101	A	598	ASP	-1	-0.768	-0.848	25.063	0.008	0.008	0.000	0.000	0.000	0.000
102	A	599	LEU	0	-0.086	-0.037	23.474	0.001	0.001	0.000	0.000	0.000	0.000
103	A	600	VAL	0	-0.062	-0.020	18.636	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	601	LYS	1	0.935	0.974	20.453	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	602	PHE	0	0.062	0.033	17.037	0.002	0.002	0.000	0.000	0.000	0.000
106	A	603	PRO	0	0.031	0.013	18.894	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	604	SER	0	0.053	-0.001	21.793	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	605	ASP	-1	-0.918	-0.944	23.064	0.133	0.133	0.000	0.000	0.000	0.000
109	A	606	LEU	0	-0.058	-0.043	18.774	0.009	0.009	0.000	0.000	0.000	0.000
110	A	607	GLU	-1	-0.909	-0.942	22.442	0.041	0.041	0.000	0.000	0.000	0.000
111	A	608	VAL	0	-0.004	-0.013	24.757	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	609	LEU	0	-0.001	0.003	17.373	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	610	GLY	0	0.038	0.015	21.644	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	611	GLY	0	0.003	-0.002	22.703	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	612	PHE	0	-0.011	-0.002	20.384	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	613	LEU	0	-0.062	-0.019	17.430	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	614	PHE	0	-0.017	-0.018	18.261	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	615	GLY	0	0.037	0.041	23.324	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	616	ASN	0	-0.057	-0.031	26.911	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	617	SER	0	-0.038	-0.023	24.913	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	618	VAL	0	-0.039	-0.018	26.986	0.003	0.003	0.000	0.000	0.000	0.000
122	A	619	VAL	0	0.021	0.024	23.796	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	620	VAL	0	-0.025	-0.030	26.614	0.006	0.006	0.000	0.000	0.000	0.000
124	A	621	GLU	-1	-0.894	-0.972	27.691	-0.047	-0.047	0.000	0.000	0.000	0.000
125	A	622	THR	0	0.010	0.008	28.620	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	623	LEU	0	0.078	0.013	28.820	0.004	0.004	0.000	0.000	0.000	0.000
127	A	624	ASP	-1	-0.931	-0.963	30.640	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	625	ASP	-1	-0.817	-0.933	32.309	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	626	ALA	0	-0.009	0.008	30.028	0.004	0.004	0.000	0.000	0.000	0.000
130	A	627	ILE	0	-0.011	-0.017	32.028	0.004	0.004	0.000	0.000	0.000	0.000
131	A	628	ARG	1	0.850	0.945	34.672	0.037	0.037	0.000	0.000	0.000	0.000
132	A	629	MET	0	0.020	0.013	32.683	0.003	0.003	0.000	0.000	0.000	0.000
133	A	630	LYS	1	0.890	0.955	32.438	0.040	0.040	0.000	0.000	0.000	0.000
134	A	631	LYS	1	0.894	0.943	35.546	0.038	0.038	0.000	0.000	0.000	0.000
135	A	632	LYS	1	0.825	0.904	39.086	0.022	0.022	0.000	0.000	0.000	0.000
136	A	633	TYR	0	-0.019	-0.033	37.460	0.002	0.002	0.000	0.000	0.000	0.000
137	A	634	ARG	1	0.899	0.953	38.554	0.022	0.022	0.000	0.000	0.000	0.000
138	A	635	LEU	0	0.014	0.030	32.748	0.001	0.001	0.000	0.000	0.000	0.000
139	A	636	ASN	0	-0.043	-0.022	33.723	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	637	THR	0	0.016	0.007	29.051	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	638	ARG	1	0.811	0.878	20.704	0.057	0.057	0.000	0.000	0.000	0.000
142	A	639	ILE	0	0.003	0.002	27.324	0.005	0.005	0.000	0.000	0.000	0.000
143	A	640	ALA	0	0.011	0.014	22.817	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	641	THR	0	-0.034	-0.035	24.684	0.006	0.006	0.000	0.000	0.000	0.000
145	A	642	LEU	0	0.005	0.002	23.574	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	643	ASP	-1	-0.917	-0.955	22.621	-0.098	-0.098	0.000	0.000	0.000	0.000
147	A	644	GLY	0	-0.049	-0.039	20.881	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	645	GLU	-1	-0.925	-0.925	21.594	-0.099	-0.099	0.000	0.000	0.000	0.000
149	A	646	LEU	0	-0.026	-0.020	21.746	0.006	0.006	0.000	0.000	0.000	0.000
150	A	647	ILE	0	-0.033	-0.011	24.686	0.001	0.001	0.000	0.000	0.000	0.000
151	A	648	SER	0	0.018	-0.001	26.915	0.006	0.006	0.000	0.000	0.000	0.000
152	A	649	GLY	0	0.098	0.042	27.775	0.004	0.004	0.000	0.000	0.000	0.000
153	A	650	ARG	1	0.889	0.914	30.328	0.032	0.032	0.000	0.000	0.000	0.000
154	A	651	GLY	0	-0.048	-0.017	31.445	0.001	0.001	0.000	0.000	0.000	0.000
155	A	652	ALA	0	-0.015	0.010	28.150	0.000	0.000	0.000	0.000	0.000	0.000
156	A	653	ILE	0	0.036	0.017	28.304	0.000	0.000	0.000	0.000	0.000	0.000
157	A	654	THR	0	-0.035	-0.009	22.156	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	655	GLY	0	0.069	0.019	24.297	0.002	0.002	0.000	0.000	0.000	0.000
159	A	656	GLY	0	-0.008	0.010	24.426	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	657	ARG	1	0.928	0.957	21.094	0.112	0.112	0.000	0.000	0.000	0.000
161	A	658	GLU	-1	-0.930	-0.949	17.791	-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:498:GLY)