FMO DATABASE

FMODB ID: 9GZQ2

Calculation Name: 3GQH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GQH

Chain ID: A

ChEMBL ID:

UniProt ID: P20345

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptHSide
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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1407838.222595
FMO2-HF: Nuclear repulsion	1346216.129622
FMO2-HF: Total energy	-61622.092973
FMO2-MP2: Total energy	-61807.165523

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:692:ASP)

Summations of interaction energy for fragment #1(A:692:ASP)

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.
-28.254	-22.769	35.697	-19.634	-21.549	0.144

Interaction energy analysis for fragmet #1(A:692:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.847 / q_NPA : -0.899

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	694	ALA	0	0.031	0.012	3.337	1.218	3.895	0.027	-1.238	-1.466	0.006
4	A	695	GLU	-1	-0.949	-0.973	5.199	19.503	19.581	-0.001	-0.007	-0.070	0.000
5	A	696	TYR	0	-0.033	-0.025	8.419	2.434	2.434	0.000	0.000	0.000	0.000
6	A	697	PHE	0	-0.003	-0.007	9.383	-2.475	-2.475	0.000	0.000	0.000	0.000
7	A	698	GLU	-1	-0.807	-0.889	12.885	15.930	15.930	0.000	0.000	0.000	0.000
8	A	699	SER	0	-0.018	-0.031	15.747	-0.320	-0.320	0.000	0.000	0.000	0.000
9	A	700	LEU	0	-0.012	-0.022	16.875	-1.018	-1.018	0.000	0.000	0.000	0.000
10	A	701	GLY	0	-0.025	-0.014	20.070	-0.741	-0.741	0.000	0.000	0.000	0.000
11	A	702	GLY	0	-0.001	0.001	20.071	-0.564	-0.564	0.000	0.000	0.000	0.000
12	A	703	GLN	0	-0.042	-0.019	19.879	0.061	0.061	0.000	0.000	0.000	0.000
13	A	704	VAL	0	0.024	0.017	14.920	0.509	0.509	0.000	0.000	0.000	0.000
14	A	705	ILE	0	-0.041	-0.013	13.095	-1.128	-1.128	0.000	0.000	0.000	0.000
15	A	706	GLU	-1	-0.796	-0.898	12.754	20.699	20.699	0.000	0.000	0.000	0.000
16	A	707	THR	0	0.013	-0.028	8.939	-0.317	-0.317	0.000	0.000	0.000	0.000
17	A	708	GLY	0	0.045	0.026	8.671	-3.264	-3.264	0.000	0.000	0.000	0.000
18	A	709	TYR	0	-0.082	-0.039	9.968	-2.038	-2.038	0.000	0.000	0.000	0.000
19	A	710	LEU	0	0.001	0.008	10.300	2.673	2.673	0.000	0.000	0.000	0.000
20	A	711	VAL	0	-0.002	-0.012	10.043	-2.409	-2.409	0.000	0.000	0.000	0.000
21	A	712	THR	0	0.014	-0.017	12.740	0.341	0.341	0.000	0.000	0.000	0.000
22	A	713	LEU	0	-0.025	-0.016	14.456	0.213	0.213	0.000	0.000	0.000	0.000
23	A	714	GLU	-1	-0.804	-0.897	17.053	12.474	12.474	0.000	0.000	0.000	0.000
24	A	715	LYS	1	0.847	0.910	20.582	-12.459	-12.459	0.000	0.000	0.000	0.000
25	A	716	GLY	0	0.006	0.008	19.251	-0.201	-0.201	0.000	0.000	0.000	0.000
26	A	717	LYS	1	0.808	0.923	17.217	-14.320	-14.320	0.000	0.000	0.000	0.000
27	A	718	ILE	0	0.022	0.014	11.716	-0.304	-0.304	0.000	0.000	0.000	0.000
28	A	719	ARG	1	0.744	0.823	15.504	-16.005	-16.005	0.000	0.000	0.000	0.000
29	A	720	LYS	1	0.838	0.916	15.205	-17.669	-17.669	0.000	0.000	0.000	0.000
30	A	721	ALA	0	-0.025	-0.003	15.116	-0.990	-0.990	0.000	0.000	0.000	0.000
31	A	722	GLU	-1	-0.832	-0.916	16.863	14.657	14.657	0.000	0.000	0.000	0.000
32	A	723	LYS	1	0.986	0.970	20.117	-11.964	-11.964	0.000	0.000	0.000	0.000
33	A	724	GLY	0	0.001	0.011	21.431	-0.356	-0.356	0.000	0.000	0.000	0.000
34	A	725	GLU	-1	-0.800	-0.840	18.991	15.099	15.099	0.000	0.000	0.000	0.000
35	A	726	LYS	1	0.956	0.965	16.320	-15.849	-15.849	0.000	0.000	0.000	0.000
36	A	727	ILE	0	0.046	0.041	11.246	0.305	0.305	0.000	0.000	0.000	0.000
37	A	728	ILE	0	-0.065	-0.033	10.895	0.112	0.112	0.000	0.000	0.000	0.000
38	A	729	GLY	0	0.052	0.023	7.848	1.874	1.874	0.000	0.000	0.000	0.000
39	A	730	VAL	0	-0.045	-0.010	5.958	-4.940	-4.940	0.000	0.000	0.000	0.000
40	A	731	ILE	0	-0.061	-0.005	5.681	7.396	7.396	0.000	0.000	0.000	0.000
41	A	732	SER	0	-0.029	-0.039	1.775	-24.612	-26.153	11.560	-6.061	-3.958	0.069
42	A	733	GLU	-1	-0.873	-0.923	4.889	26.588	26.576	-0.001	-0.009	0.022	0.000
43	A	734	THR	0	-0.071	-0.055	1.677	-26.322	-32.626	14.979	-5.600	-3.075	0.052
44	A	735	ALA	0	-0.022	0.013	2.461	-1.603	2.475	2.978	-3.110	-3.946	0.017
45	A	736	GLY	0	0.007	0.015	2.652	-13.840	-13.949	0.178	0.893	-0.962	0.006
46	A	737	PHE	0	-0.068	-0.036	4.493	-8.651	-8.389	-0.001	-0.043	-0.218	0.000
47	A	738	VAL	0	0.032	0.015	6.077	4.711	4.711	0.000	0.000	0.000	0.000
48	A	739	LEU	0	-0.006	0.001	8.171	-4.340	-4.340	0.000	0.000	0.000	0.000
49	A	740	GLY	0	0.065	0.014	11.138	0.469	0.469	0.000	0.000	0.000	0.000
50	A	741	GLU	-1	-0.863	-0.931	13.788	21.121	21.121	0.000	0.000	0.000	0.000
51	A	742	SER	0	-0.030	-0.022	14.968	-0.805	-0.805	0.000	0.000	0.000	0.000
52	A	743	SER	0	-0.001	0.018	15.848	-0.987	-0.987	0.000	0.000	0.000	0.000
53	A	744	PHE	0	0.015	-0.004	17.222	0.006	0.006	0.000	0.000	0.000	0.000
54	A	745	GLU	-1	-0.867	-0.910	21.259	13.165	13.165	0.000	0.000	0.000	0.000
55	A	746	TRP	0	-0.017	-0.035	23.236	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	747	GLN	0	0.026	0.013	26.454	-0.362	-0.362	0.000	0.000	0.000	0.000
57	A	748	GLY	0	0.003	0.012	26.621	-0.092	-0.092	0.000	0.000	0.000	0.000
58	A	749	ALA	0	0.038	0.015	27.521	-0.329	-0.329	0.000	0.000	0.000	0.000
59	A	750	VAL	0	-0.037	-0.013	27.696	-0.376	-0.376	0.000	0.000	0.000	0.000
60	A	751	LEU	0	0.018	0.003	28.550	0.347	0.347	0.000	0.000	0.000	0.000
61	A	752	LYS	1	0.854	0.927	22.931	-12.834	-12.834	0.000	0.000	0.000	0.000
62	A	753	ASN	0	0.034	0.009	27.283	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	754	GLU	-1	-0.895	-0.945	27.354	10.515	10.515	0.000	0.000	0.000	0.000
64	A	755	PHE	0	-0.002	-0.006	24.714	0.317	0.317	0.000	0.000	0.000	0.000
65	A	756	GLY	0	-0.004	0.002	22.843	0.673	0.673	0.000	0.000	0.000	0.000
66	A	757	GLY	0	-0.033	-0.006	23.375	0.421	0.421	0.000	0.000	0.000	0.000
67	A	758	ILE	0	0.004	-0.004	24.634	-0.362	-0.362	0.000	0.000	0.000	0.000
68	A	759	ILE	0	-0.004	0.004	27.337	-0.117	-0.117	0.000	0.000	0.000	0.000
69	A	760	TYR	0	-0.022	-0.041	26.910	0.057	0.057	0.000	0.000	0.000	0.000
70	A	761	GLU	-1	-0.805	-0.875	32.734	8.097	8.097	0.000	0.000	0.000	0.000
71	A	762	GLU	-1	-0.843	-0.919	36.165	8.006	8.006	0.000	0.000	0.000	0.000
72	A	763	VAL	0	-0.015	-0.004	38.027	-0.228	-0.228	0.000	0.000	0.000	0.000
73	A	764	THR	0	-0.021	-0.021	40.373	0.065	0.065	0.000	0.000	0.000	0.000
74	A	765	THR	0	-0.048	-0.052	42.591	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	766	GLU	-1	-0.935	-0.978	45.076	6.333	6.333	0.000	0.000	0.000	0.000
76	A	767	ASP	-1	-0.862	-0.902	46.793	6.683	6.683	0.000	0.000	0.000	0.000
77	A	768	GLY	0	-0.042	-0.016	46.489	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	769	VAL	0	-0.034	-0.013	40.809	0.149	0.149	0.000	0.000	0.000	0.000
79	A	770	LYS	1	0.855	0.925	39.763	-7.555	-7.555	0.000	0.000	0.000	0.000
80	A	771	PHE	0	-0.041	-0.019	36.082	0.196	0.196	0.000	0.000	0.000	0.000
81	A	772	LYS	1	0.905	0.967	28.999	-10.633	-10.633	0.000	0.000	0.000	0.000
82	A	773	ARG	1	0.872	0.910	33.703	-8.168	-8.168	0.000	0.000	0.000	0.000
83	A	774	PRO	0	-0.029	-0.003	30.097	-0.056	-0.056	0.000	0.000	0.000	0.000
84	A	775	LEU	0	0.049	0.031	32.183	-0.252	-0.252	0.000	0.000	0.000	0.000
85	A	776	PRO	0	0.021	0.005	32.470	0.363	0.363	0.000	0.000	0.000	0.000
86	A	777	ASN	0	-0.041	-0.026	30.549	-0.389	-0.389	0.000	0.000	0.000	0.000
87	A	778	PRO	0	-0.002	-0.007	33.427	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	779	ASP	-1	-0.914	-0.951	33.216	8.997	8.997	0.000	0.000	0.000	0.000
89	A	780	PHE	0	-0.098	-0.034	29.876	0.196	0.196	0.000	0.000	0.000	0.000
90	A	781	ASP	-1	-0.791	-0.919	32.619	8.741	8.741	0.000	0.000	0.000	0.000
91	A	782	PRO	0	-0.079	-0.030	32.724	0.268	0.268	0.000	0.000	0.000	0.000
92	A	783	ASN	0	-0.055	-0.021	33.912	0.019	0.019	0.000	0.000	0.000	0.000
93	A	784	LYS	1	0.910	0.959	32.492	-9.269	-9.269	0.000	0.000	0.000	0.000
94	A	785	ASN	0	-0.005	-0.007	28.382	0.283	0.283	0.000	0.000	0.000	0.000
95	A	786	TYR	0	0.020	0.009	21.724	0.316	0.316	0.000	0.000	0.000	0.000
96	A	787	ILE	0	-0.008	0.007	21.517	-0.048	-0.048	0.000	0.000	0.000	0.000
97	A	788	PRO	0	0.057	0.022	19.059	0.177	0.177	0.000	0.000	0.000	0.000
98	A	789	ARG	1	0.883	0.938	15.675	-17.647	-17.647	0.000	0.000	0.000	0.000
99	A	790	SER	0	0.035	0.028	14.342	0.664	0.664	0.000	0.000	0.000	0.000
100	A	791	GLN	0	-0.083	-0.033	15.326	0.809	0.809	0.000	0.000	0.000	0.000
101	A	792	ARG	1	0.789	0.898	17.385	-16.034	-16.034	0.000	0.000	0.000	0.000
102	A	793	ARG	1	0.957	0.969	16.583	-13.946	-13.946	0.000	0.000	0.000	0.000
103	A	794	GLU	-1	-0.802	-0.889	16.135	16.787	16.787	0.000	0.000	0.000	0.000
104	A	795	TRP	0	-0.034	-0.009	14.193	0.635	0.635	0.000	0.000	0.000	0.000
105	A	796	HIS	0	-0.008	0.012	10.387	0.086	0.086	0.000	0.000	0.000	0.000
106	A	797	VAL	0	0.055	0.029	4.955	-0.975	-0.936	-0.001	-0.001	-0.037	0.000
107	A	798	VAL	0	-0.020	-0.011	6.367	2.451	2.451	0.000	0.000	0.000	0.000
108	A	799	GLY	0	0.055	0.024	2.768	1.297	2.884	0.875	-1.182	-1.281	0.010
109	A	800	LEU	0	-0.044	-0.039	3.435	-11.640	-11.792	0.047	0.519	-0.413	0.003
110	A	801	LEU	0	-0.038	-0.018	3.488	-7.014	-6.540	0.002	-0.084	-0.392	0.000
111	A	802	GLY	0	0.008	0.003	2.481	6.226	7.618	2.531	-1.941	-1.982	-0.017
112	A	803	GLN	0	0.001	0.009	3.535	-4.910	-4.490	0.031	0.035	-0.486	-0.001
113	A	804	ILE	0	0.028	0.020	2.424	4.773	7.298	2.494	-1.788	-3.232	-0.001
114	A	805	ALA	0	0.017	0.016	4.481	-8.061	-7.990	-0.001	-0.017	-0.053	0.000
115	A	806	VAL	0	-0.012	-0.013	7.936	1.928	1.928	0.000	0.000	0.000	0.000
116	A	807	ARG	1	0.849	0.921	10.513	-24.446	-24.446	0.000	0.000	0.000	0.000
117	A	808	ILE	0	-0.017	-0.002	13.926	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	809	ASP	-1	-0.668	-0.807	16.593	14.386	14.386	0.000	0.000	0.000	0.000
119	A	810	GLU	-1	-0.922	-0.955	20.180	12.539	12.539	0.000	0.000	0.000	0.000
120	A	811	THR	0	-0.083	-0.059	21.772	-0.456	-0.456	0.000	0.000	0.000	0.000
121	A	812	VAL	0	-0.002	0.013	15.826	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	813	LYS	1	0.801	0.888	18.834	-13.685	-13.685	0.000	0.000	0.000	0.000
123	A	814	GLN	0	-0.023	-0.038	16.122	-0.165	-0.165	0.000	0.000	0.000	0.000
124	A	815	GLY	0	-0.039	-0.024	16.081	-0.942	-0.942	0.000	0.000	0.000	0.000
125	A	816	HIS	0	-0.036	-0.001	17.465	-1.121	-1.121	0.000	0.000	0.000	0.000
126	A	817	SER	0	-0.022	-0.020	15.554	0.855	0.855	0.000	0.000	0.000	0.000
127	A	818	ILE	0	-0.035	-0.019	11.986	-0.152	-0.152	0.000	0.000	0.000	0.000
128	A	819	ASP	-1	-0.850	-0.911	16.349	15.834	15.834	0.000	0.000	0.000	0.000
129	A	820	ALA	0	-0.023	-0.022	15.762	0.787	0.787	0.000	0.000	0.000	0.000
130	A	821	VAL	0	-0.014	-0.017	17.705	-1.065	-1.065	0.000	0.000	0.000	0.000
131	A	822	GLY	0	0.046	0.029	19.462	0.301	0.301	0.000	0.000	0.000	0.000
132	A	823	GLY	0	-0.064	-0.041	15.429	0.516	0.516	0.000	0.000	0.000	0.000
133	A	824	VAL	0	-0.050	-0.016	14.346	1.987	1.987	0.000	0.000	0.000	0.000
134	A	825	ALA	0	0.020	0.001	14.179	-0.734	-0.734	0.000	0.000	0.000	0.000
135	A	826	THR	0	-0.058	-0.048	16.264	-0.843	-0.843	0.000	0.000	0.000	0.000
136	A	827	ASP	-1	-0.832	-0.916	18.501	14.714	14.714	0.000	0.000	0.000	0.000
137	A	828	GLY	0	-0.012	-0.023	19.271	-0.486	-0.486	0.000	0.000	0.000	0.000
138	A	829	ASP	-1	-0.894	-0.946	18.996	13.810	13.810	0.000	0.000	0.000	0.000
139	A	830	ASN	0	-0.111	-0.059	13.881	0.463	0.463	0.000	0.000	0.000	0.000
140	A	831	PHE	0	-0.020	-0.013	10.576	0.960	0.960	0.000	0.000	0.000	0.000
141	A	832	ILE	0	0.037	0.034	11.487	-1.542	-1.542	0.000	0.000	0.000	0.000
142	A	833	VAL	0	-0.013	0.010	11.356	2.318	2.318	0.000	0.000	0.000	0.000
143	A	834	GLN	0	-0.029	-0.034	8.207	0.539	0.539	0.000	0.000	0.000	0.000
144	A	835	GLU	-1	-0.907	-0.962	12.258	19.745	19.745	0.000	0.000	0.000	0.000
145	A	836	ILE	0	0.000	0.008	13.151	1.465	1.465	0.000	0.000	0.000	0.000
146	A	837	THR	0	0.011	0.010	12.336	-1.017	-1.017	0.000	0.000	0.000	0.000
147	A	838	THR	0	-0.077	-0.032	15.279	-0.808	-0.808	0.000	0.000	0.000	0.000
148	A	839	PRO	0	0.047	0.018	17.402	0.284	0.284	0.000	0.000	0.000	0.000
149	A	840	TYR	0	-0.042	-0.024	20.165	0.008	0.008	0.000	0.000	0.000	0.000
150	A	841	THR	0	-0.006	-0.001	21.429	-0.728	-0.728	0.000	0.000	0.000	0.000
151	A	842	LYS	1	0.943	0.950	24.141	-10.856	-10.856	0.000	0.000	0.000	0.000
152	A	843	GLU	-1	-0.894	-0.948	26.860	11.153	11.153	0.000	0.000	0.000	0.000
153	A	844	LYS	1	0.871	0.960	19.724	-15.609	-15.609	0.000	0.000	0.000	0.000
154	A	845	GLY	0	-0.030	-0.015	22.365	0.301	0.301	0.000	0.000	0.000	0.000
155	A	846	TYR	0	-0.006	-0.006	16.193	-0.036	-0.036	0.000	0.000	0.000	0.000
156	A	847	GLY	0	0.026	0.016	17.941	-0.673	-0.673	0.000	0.000	0.000	0.000
157	A	848	VAL	0	-0.052	-0.036	11.719	0.840	0.840	0.000	0.000	0.000	0.000
158	A	849	ALA	0	0.018	0.016	12.513	-1.389	-1.389	0.000	0.000	0.000	0.000
159	A	850	ILE	0	0.005	0.019	7.062	2.785	2.785	0.000	0.000	0.000	0.000
160	A	851	VAL	0	0.018	0.000	7.788	-3.309	-3.309	0.000	0.000	0.000	0.000
161	A	852	LEU	0	-0.020	-0.001	6.640	4.274	4.274	0.000	0.000	0.000	0.000
162	A	853	VAL	0	0.013	0.014	5.362	-3.549	-3.549	0.000	0.000	0.000	0.000
163	A	854	LYS	1	0.987	0.991	6.506	-21.916	-21.916	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:692:ASP)