FMO DATABASE

FMODB ID: LJYR9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1406196.86206
FMO2-HF: Nuclear repulsion	1344575.579809
FMO2-HF: Total energy	-61621.282251
FMO2-MP2: Total energy	-61806.296314

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.
-26.421	-21.052	35.542	-19.653	-21.26	0.145

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 : -0.833 / q_NPA : -0.891

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	3.652	0.896	3.211	0.008	-1.054	-1.269	0.004
4	A	695	GLU	-1	-0.951	-0.972	5.540	20.057	20.133	-0.001	-0.005	-0.070	0.000
5	A	696	TYR	0	0.007	0.001	8.697	1.988	1.988	0.000	0.000	0.000	0.000
6	A	697	PHE	0	0.006	-0.001	9.576	-2.402	-2.402	0.000	0.000	0.000	0.000
7	A	698	GLU	-1	-0.885	-0.948	13.118	15.885	15.885	0.000	0.000	0.000	0.000
8	A	699	SER	0	-0.012	-0.022	15.867	-0.290	-0.290	0.000	0.000	0.000	0.000
9	A	700	LEU	0	-0.025	-0.032	17.003	-1.072	-1.072	0.000	0.000	0.000	0.000
10	A	701	GLY	0	-0.027	-0.019	20.196	-0.730	-0.730	0.000	0.000	0.000	0.000
11	A	702	GLY	0	0.003	0.005	20.193	-0.545	-0.545	0.000	0.000	0.000	0.000
12	A	703	GLN	0	-0.074	-0.034	19.931	0.002	0.002	0.000	0.000	0.000	0.000
13	A	704	VAL	0	0.022	0.013	14.928	0.535	0.535	0.000	0.000	0.000	0.000
14	A	705	ILE	0	-0.031	-0.013	13.071	-1.011	-1.011	0.000	0.000	0.000	0.000
15	A	706	GLU	-1	-0.916	-0.972	12.724	20.460	20.460	0.000	0.000	0.000	0.000
16	A	707	THR	0	0.033	0.013	8.748	1.369	1.369	0.000	0.000	0.000	0.000
17	A	708	GLY	0	0.057	0.020	8.480	-3.296	-3.296	0.000	0.000	0.000	0.000
18	A	709	TYR	0	-0.068	-0.021	9.760	-2.132	-2.132	0.000	0.000	0.000	0.000
19	A	710	LEU	0	0.007	0.008	10.215	2.611	2.611	0.000	0.000	0.000	0.000
20	A	711	VAL	0	0.002	-0.009	10.101	-2.428	-2.428	0.000	0.000	0.000	0.000
21	A	712	THR	0	0.004	-0.023	12.762	0.302	0.302	0.000	0.000	0.000	0.000
22	A	713	LEU	0	-0.018	-0.015	14.923	0.218	0.218	0.000	0.000	0.000	0.000
23	A	714	GLU	-1	-0.857	-0.921	17.198	12.436	12.436	0.000	0.000	0.000	0.000
24	A	715	LYS	1	0.909	0.944	20.729	-12.248	-12.248	0.000	0.000	0.000	0.000
25	A	716	GLY	0	0.003	0.006	19.472	-0.198	-0.198	0.000	0.000	0.000	0.000
26	A	717	LYS	1	0.875	0.976	17.422	-14.355	-14.355	0.000	0.000	0.000	0.000
27	A	718	ILE	0	0.023	0.015	11.773	-0.331	-0.331	0.000	0.000	0.000	0.000
28	A	719	ARG	1	0.744	0.817	15.633	-15.843	-15.843	0.000	0.000	0.000	0.000
29	A	720	LYS	1	0.939	0.977	15.186	-16.618	-16.618	0.000	0.000	0.000	0.000
30	A	721	ALA	0	-0.021	0.000	15.145	-0.975	-0.975	0.000	0.000	0.000	0.000
31	A	722	GLU	-1	-0.847	-0.926	16.844	14.675	14.675	0.000	0.000	0.000	0.000
32	A	723	LYS	1	0.993	0.972	20.084	-11.751	-11.751	0.000	0.000	0.000	0.000
33	A	724	GLY	0	-0.007	0.006	21.464	-0.348	-0.348	0.000	0.000	0.000	0.000
34	A	725	GLU	-1	-0.789	-0.833	19.073	14.810	14.810	0.000	0.000	0.000	0.000
35	A	726	LYS	1	0.958	0.967	16.305	-15.730	-15.730	0.000	0.000	0.000	0.000
36	A	727	ILE	0	0.046	0.043	11.191	0.257	0.257	0.000	0.000	0.000	0.000
37	A	728	ILE	0	-0.066	-0.035	10.897	0.145	0.145	0.000	0.000	0.000	0.000
38	A	729	GLY	0	0.049	0.023	7.839	1.786	1.786	0.000	0.000	0.000	0.000
39	A	730	VAL	0	-0.056	-0.009	5.735	-4.834	-4.834	0.000	0.000	0.000	0.000
40	A	731	ILE	0	-0.056	-0.002	5.681	7.046	7.046	0.000	0.000	0.000	0.000
41	A	732	SER	0	-0.030	-0.042	1.730	-25.102	-27.845	13.196	-6.545	-3.908	0.071
42	A	733	GLU	-1	-0.906	-0.975	4.788	25.913	25.895	-0.001	-0.010	0.029	0.000
43	A	734	THR	0	-0.074	-0.054	1.722	-25.233	-29.891	12.979	-5.123	-3.198	0.051
44	A	735	ALA	0	-0.025	0.012	2.476	0.410	3.959	3.332	-3.027	-3.854	0.017
45	A	736	GLY	0	0.009	0.016	2.726	-13.997	-14.222	0.151	1.043	-0.969	0.005
46	A	737	PHE	0	-0.069	-0.036	4.575	-8.743	-8.494	-0.001	-0.036	-0.212	0.000
47	A	738	VAL	0	0.033	0.018	6.077	4.127	4.127	0.000	0.000	0.000	0.000
48	A	739	LEU	0	0.002	0.001	8.477	-4.127	-4.127	0.000	0.000	0.000	0.000
49	A	740	GLY	0	0.043	0.006	11.471	0.396	0.396	0.000	0.000	0.000	0.000
50	A	741	GLU	-1	-0.898	-0.950	14.131	20.492	20.492	0.000	0.000	0.000	0.000
51	A	742	SER	0	-0.035	-0.028	15.265	-0.872	-0.872	0.000	0.000	0.000	0.000
52	A	743	SER	0	-0.016	0.009	16.310	-0.934	-0.934	0.000	0.000	0.000	0.000
53	A	744	PHE	0	0.023	-0.005	17.179	0.004	0.004	0.000	0.000	0.000	0.000
54	A	745	GLU	-1	-0.900	-0.928	21.582	13.061	13.061	0.000	0.000	0.000	0.000
55	A	746	TRP	0	-0.049	-0.049	23.547	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	747	GLN	0	0.031	0.012	26.762	-0.368	-0.368	0.000	0.000	0.000	0.000
57	A	748	GLY	0	0.014	0.019	26.927	-0.097	-0.097	0.000	0.000	0.000	0.000
58	A	749	ALA	0	0.036	0.008	27.824	-0.324	-0.324	0.000	0.000	0.000	0.000
59	A	750	VAL	0	-0.048	-0.017	28.000	-0.355	-0.355	0.000	0.000	0.000	0.000
60	A	751	LEU	0	0.023	0.006	28.876	0.337	0.337	0.000	0.000	0.000	0.000
61	A	752	LYS	1	0.907	0.956	23.211	-12.862	-12.862	0.000	0.000	0.000	0.000
62	A	753	ASN	0	0.043	0.014	27.212	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	754	GLU	-1	-0.889	-0.945	27.381	10.429	10.429	0.000	0.000	0.000	0.000
64	A	755	PHE	0	-0.013	-0.009	24.525	0.307	0.307	0.000	0.000	0.000	0.000
65	A	756	GLY	0	-0.004	0.001	22.836	0.662	0.662	0.000	0.000	0.000	0.000
66	A	757	GLY	0	-0.030	-0.004	23.413	0.422	0.422	0.000	0.000	0.000	0.000
67	A	758	ILE	0	-0.001	-0.006	24.411	-0.334	-0.334	0.000	0.000	0.000	0.000
68	A	759	ILE	0	0.003	0.007	27.359	-0.106	-0.106	0.000	0.000	0.000	0.000
69	A	760	TYR	0	-0.045	-0.047	27.126	0.087	0.087	0.000	0.000	0.000	0.000
70	A	761	GLU	-1	-0.830	-0.917	32.734	8.013	8.013	0.000	0.000	0.000	0.000
71	A	762	GLU	-1	-0.968	-0.986	36.165	8.114	8.114	0.000	0.000	0.000	0.000
72	A	763	VAL	0	-0.011	-0.003	38.235	-0.227	-0.227	0.000	0.000	0.000	0.000
73	A	764	THR	0	-0.014	-0.018	40.373	0.068	0.068	0.000	0.000	0.000	0.000
74	A	765	THR	0	-0.037	-0.023	42.519	-0.112	-0.112	0.000	0.000	0.000	0.000
75	A	766	GLU	-1	-0.928	-0.977	45.076	6.315	6.315	0.000	0.000	0.000	0.000
76	A	767	ASP	-1	-0.883	-0.927	46.915	6.512	6.512	0.000	0.000	0.000	0.000
77	A	768	GLY	0	-0.050	-0.024	46.489	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	769	VAL	0	-0.042	-0.019	40.936	0.154	0.154	0.000	0.000	0.000	0.000
79	A	770	LYS	1	0.961	0.983	39.769	-7.424	-7.424	0.000	0.000	0.000	0.000
80	A	771	PHE	0	-0.033	-0.014	35.972	0.178	0.178	0.000	0.000	0.000	0.000
81	A	772	LYS	1	0.947	0.983	29.020	-10.505	-10.505	0.000	0.000	0.000	0.000
82	A	773	ARG	1	0.902	0.950	33.682	-8.167	-8.167	0.000	0.000	0.000	0.000
83	A	774	PRO	0	-0.025	0.000	30.137	-0.060	-0.060	0.000	0.000	0.000	0.000
84	A	775	LEU	0	0.049	0.031	32.183	-0.241	-0.241	0.000	0.000	0.000	0.000
85	A	776	PRO	0	0.013	0.004	32.799	0.369	0.369	0.000	0.000	0.000	0.000
86	A	777	ASN	0	-0.040	-0.020	30.651	-0.496	-0.496	0.000	0.000	0.000	0.000
87	A	778	PRO	0	-0.001	-0.004	33.748	-0.069	-0.069	0.000	0.000	0.000	0.000
88	A	779	ASP	-1	-0.904	-0.946	33.510	8.920	8.920	0.000	0.000	0.000	0.000
89	A	780	PHE	0	-0.125	-0.047	29.854	0.196	0.196	0.000	0.000	0.000	0.000
90	A	781	ASP	-1	-0.795	-0.928	32.901	8.696	8.696	0.000	0.000	0.000	0.000
91	A	782	PRO	0	-0.072	-0.027	32.992	0.265	0.265	0.000	0.000	0.000	0.000
92	A	783	ASN	0	-0.050	-0.015	34.161	0.053	0.053	0.000	0.000	0.000	0.000
93	A	784	LYS	1	0.904	0.958	32.680	-9.173	-9.173	0.000	0.000	0.000	0.000
94	A	785	ASN	0	0.004	-0.004	28.594	0.238	0.238	0.000	0.000	0.000	0.000
95	A	786	TYR	0	0.025	0.008	21.674	0.268	0.268	0.000	0.000	0.000	0.000
96	A	787	ILE	0	-0.023	0.002	21.627	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	788	PRO	0	0.045	0.018	19.156	0.178	0.178	0.000	0.000	0.000	0.000
98	A	789	ARG	1	0.851	0.919	15.782	-17.366	-17.366	0.000	0.000	0.000	0.000
99	A	790	SER	0	0.046	0.035	14.529	0.721	0.721	0.000	0.000	0.000	0.000
100	A	791	GLN	0	-0.069	-0.030	15.516	0.889	0.889	0.000	0.000	0.000	0.000
101	A	792	ARG	1	0.868	0.953	17.532	-15.939	-15.939	0.000	0.000	0.000	0.000
102	A	793	ARG	1	0.990	0.984	16.724	-13.923	-13.923	0.000	0.000	0.000	0.000
103	A	794	GLU	-1	-0.854	-0.923	16.227	16.431	16.431	0.000	0.000	0.000	0.000
104	A	795	TRP	0	-0.034	-0.008	14.282	0.593	0.593	0.000	0.000	0.000	0.000
105	A	796	HIS	0	-0.007	0.015	10.441	0.126	0.126	0.000	0.000	0.000	0.000
106	A	797	VAL	0	0.056	0.028	5.119	-1.120	-1.088	-0.001	0.000	-0.030	0.000
107	A	798	VAL	0	-0.018	-0.009	6.503	2.525	2.525	0.000	0.000	0.000	0.000
108	A	799	GLY	0	0.049	0.018	2.870	0.580	2.113	0.492	-0.946	-1.080	0.008
109	A	800	LEU	0	-0.037	-0.033	3.617	-10.199	-9.984	0.025	0.111	-0.351	0.002
110	A	801	LEU	0	-0.036	-0.016	3.424	-6.462	-5.979	0.003	-0.088	-0.399	0.000
111	A	802	GLY	0	0.009	0.002	2.489	6.256	7.635	2.635	-1.948	-2.066	-0.017
112	A	803	GLN	0	-0.024	-0.008	3.477	-5.873	-5.445	0.040	0.055	-0.524	-0.001
113	A	804	ILE	0	0.033	0.025	2.420	4.505	7.179	2.686	-2.064	-3.296	0.005
114	A	805	ALA	0	0.016	0.012	4.517	-8.302	-8.222	-0.001	-0.016	-0.063	0.000
115	A	806	VAL	0	-0.010	-0.008	7.761	1.848	1.848	0.000	0.000	0.000	0.000
116	A	807	ARG	1	0.844	0.922	10.250	-24.284	-24.284	0.000	0.000	0.000	0.000
117	A	808	ILE	0	-0.010	0.002	13.674	-0.044	-0.044	0.000	0.000	0.000	0.000
118	A	809	ASP	-1	-0.685	-0.835	16.457	14.439	14.439	0.000	0.000	0.000	0.000
119	A	810	GLU	-1	-0.999	-1.012	20.180	12.453	12.453	0.000	0.000	0.000	0.000
120	A	811	THR	0	-0.074	-0.055	21.757	-0.439	-0.439	0.000	0.000	0.000	0.000
121	A	812	VAL	0	-0.001	0.015	15.786	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	813	LYS	1	0.928	0.965	18.798	-13.406	-13.406	0.000	0.000	0.000	0.000
123	A	814	GLN	0	-0.022	-0.032	16.233	-0.225	-0.225	0.000	0.000	0.000	0.000
124	A	815	GLY	0	-0.040	-0.024	16.044	-0.941	-0.941	0.000	0.000	0.000	0.000
125	A	816	HIS	0	-0.048	-0.010	17.409	-1.038	-1.038	0.000	0.000	0.000	0.000
126	A	817	SER	0	-0.027	-0.006	15.446	0.902	0.902	0.000	0.000	0.000	0.000
127	A	818	ILE	0	-0.049	-0.027	11.947	-0.110	-0.110	0.000	0.000	0.000	0.000
128	A	819	ASP	-1	-0.842	-0.902	16.271	15.682	15.682	0.000	0.000	0.000	0.000
129	A	820	ALA	0	-0.022	-0.030	15.671	0.800	0.800	0.000	0.000	0.000	0.000
130	A	821	VAL	0	-0.012	-0.011	17.594	-1.057	-1.057	0.000	0.000	0.000	0.000
131	A	822	GLY	0	0.039	0.027	19.324	0.308	0.308	0.000	0.000	0.000	0.000
132	A	823	GLY	0	-0.056	-0.038	15.338	0.498	0.498	0.000	0.000	0.000	0.000
133	A	824	VAL	0	-0.053	-0.019	14.204	1.999	1.999	0.000	0.000	0.000	0.000
134	A	825	ALA	0	0.018	0.001	14.114	-0.714	-0.714	0.000	0.000	0.000	0.000
135	A	826	THR	0	-0.051	-0.032	16.073	-0.798	-0.798	0.000	0.000	0.000	0.000
136	A	827	ASP	-1	-0.937	-0.984	18.419	14.808	14.808	0.000	0.000	0.000	0.000
137	A	828	GLY	0	0.013	-0.004	19.212	-0.449	-0.449	0.000	0.000	0.000	0.000
138	A	829	ASP	-1	-0.896	-0.954	19.009	13.879	13.879	0.000	0.000	0.000	0.000
139	A	830	ASN	0	-0.112	-0.057	13.854	0.444	0.444	0.000	0.000	0.000	0.000
140	A	831	PHE	0	-0.018	-0.019	10.521	0.930	0.930	0.000	0.000	0.000	0.000
141	A	832	ILE	0	0.039	0.032	11.365	-1.536	-1.536	0.000	0.000	0.000	0.000
142	A	833	VAL	0	-0.011	0.006	11.277	2.342	2.342	0.000	0.000	0.000	0.000
143	A	834	GLN	0	-0.014	-0.020	8.856	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	835	GLU	-1	-0.921	-0.972	12.384	19.732	19.732	0.000	0.000	0.000	0.000
145	A	836	ILE	0	0.006	0.013	13.202	1.473	1.473	0.000	0.000	0.000	0.000
146	A	837	THR	0	0.012	0.009	12.388	-1.016	-1.016	0.000	0.000	0.000	0.000
147	A	838	THR	0	-0.079	-0.031	15.385	-0.745	-0.745	0.000	0.000	0.000	0.000
148	A	839	PRO	0	0.052	0.021	17.512	0.294	0.294	0.000	0.000	0.000	0.000
149	A	840	TYR	0	0.025	0.030	20.240	-0.231	-0.231	0.000	0.000	0.000	0.000
150	A	841	THR	0	-0.004	0.002	21.483	-0.764	-0.764	0.000	0.000	0.000	0.000
151	A	842	LYS	1	1.019	0.989	24.026	-10.856	-10.856	0.000	0.000	0.000	0.000
152	A	843	GLU	-1	-0.962	-0.985	26.660	10.886	10.886	0.000	0.000	0.000	0.000
153	A	844	LYS	1	0.897	0.977	19.756	-15.687	-15.687	0.000	0.000	0.000	0.000
154	A	845	GLY	0	-0.050	-0.024	22.114	0.276	0.276	0.000	0.000	0.000	0.000
155	A	846	TYR	0	-0.027	-0.024	15.850	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	847	GLY	0	0.029	0.019	17.932	-0.689	-0.689	0.000	0.000	0.000	0.000
157	A	848	VAL	0	-0.047	-0.030	11.785	0.803	0.803	0.000	0.000	0.000	0.000
158	A	849	ALA	0	0.015	0.013	12.553	-1.397	-1.397	0.000	0.000	0.000	0.000
159	A	850	ILE	0	0.008	0.019	7.154	2.767	2.767	0.000	0.000	0.000	0.000
160	A	851	VAL	0	0.025	0.002	7.798	-3.354	-3.354	0.000	0.000	0.000	0.000
161	A	852	LEU	0	-0.027	-0.003	6.481	4.478	4.478	0.000	0.000	0.000	0.000
162	A	853	VAL	0	0.014	0.014	5.450	-3.569	-3.569	0.000	0.000	0.000	0.000
163	A	854	LYS	1	0.985	0.991	6.584	-21.921	-21.921	0.000	0.000	0.000	0.000

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