FMO DATABASE

FMODB ID: M34ZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1409587.359413
FMO2-HF: Nuclear repulsion	1347965.0715
FMO2-HF: Total energy	-61622.287914
FMO2-MP2: Total energy	-61807.357524

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.
-40.703	-43.048	51.163	-24.191	-24.625	0.169

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 : -0.821 / q_NPA : -0.881

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	0.021	0.006	3.132	0.656	3.560	0.076	-1.357	-1.623	0.007
4	A	695	GLU	-1	-0.940	-0.970	5.024	18.981	19.055	-0.001	-0.009	-0.064	0.000
5	A	696	TYR	0	-0.033	-0.027	8.213	2.843	2.843	0.000	0.000	0.000	0.000
6	A	697	PHE	0	0.006	-0.007	9.051	-2.754	-2.754	0.000	0.000	0.000	0.000
7	A	698	GLU	-1	-0.797	-0.873	12.646	15.869	15.869	0.000	0.000	0.000	0.000
8	A	699	SER	0	-0.020	-0.029	15.539	-0.284	-0.284	0.000	0.000	0.000	0.000
9	A	700	LEU	0	-0.030	-0.029	16.785	-1.101	-1.101	0.000	0.000	0.000	0.000
10	A	701	GLY	0	-0.006	0.000	19.973	-0.841	-0.841	0.000	0.000	0.000	0.000
11	A	702	GLY	0	-0.011	-0.009	20.108	-0.521	-0.521	0.000	0.000	0.000	0.000
12	A	703	GLN	0	-0.053	-0.019	19.692	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	704	VAL	0	0.033	0.018	15.007	0.576	0.576	0.000	0.000	0.000	0.000
14	A	705	ILE	0	-0.032	-0.003	13.151	-1.217	-1.217	0.000	0.000	0.000	0.000
15	A	706	GLU	-1	-0.806	-0.887	12.881	20.814	20.814	0.000	0.000	0.000	0.000
16	A	707	THR	0	0.011	-0.021	9.053	-0.303	-0.303	0.000	0.000	0.000	0.000
17	A	708	GLY	0	0.048	0.023	8.593	-3.191	-3.191	0.000	0.000	0.000	0.000
18	A	709	TYR	0	-0.082	-0.043	9.649	-2.406	-2.406	0.000	0.000	0.000	0.000
19	A	710	LEU	0	0.014	0.014	10.095	3.046	3.046	0.000	0.000	0.000	0.000
20	A	711	VAL	0	-0.006	-0.017	9.846	-2.409	-2.409	0.000	0.000	0.000	0.000
21	A	712	THR	0	0.019	-0.010	12.521	0.335	0.335	0.000	0.000	0.000	0.000
22	A	713	LEU	0	-0.025	-0.011	14.238	0.250	0.250	0.000	0.000	0.000	0.000
23	A	714	GLU	-1	-0.791	-0.889	16.864	12.743	12.743	0.000	0.000	0.000	0.000
24	A	715	LYS	1	0.837	0.901	20.470	-12.658	-12.658	0.000	0.000	0.000	0.000
25	A	716	GLY	0	0.017	0.017	19.330	-0.274	-0.274	0.000	0.000	0.000	0.000
26	A	717	LYS	1	0.801	0.904	17.146	-14.262	-14.262	0.000	0.000	0.000	0.000
27	A	718	ILE	0	0.018	0.010	11.534	-0.461	-0.461	0.000	0.000	0.000	0.000
28	A	719	ARG	1	0.732	0.815	15.279	-16.448	-16.448	0.000	0.000	0.000	0.000
29	A	720	LYS	1	0.846	0.915	14.990	-17.816	-17.816	0.000	0.000	0.000	0.000
30	A	721	ALA	0	-0.013	0.009	15.181	-0.981	-0.981	0.000	0.000	0.000	0.000
31	A	722	GLU	-1	-0.835	-0.921	16.864	15.126	15.126	0.000	0.000	0.000	0.000
32	A	723	LYS	1	0.984	0.976	19.778	-12.158	-12.158	0.000	0.000	0.000	0.000
33	A	724	GLY	0	0.016	0.023	21.058	-0.499	-0.499	0.000	0.000	0.000	0.000
34	A	725	GLU	-1	-0.812	-0.853	18.702	15.540	15.540	0.000	0.000	0.000	0.000
35	A	726	LYS	1	0.962	0.964	16.578	-15.772	-15.772	0.000	0.000	0.000	0.000
36	A	727	ILE	0	0.012	0.027	11.393	0.496	0.496	0.000	0.000	0.000	0.000
37	A	728	ILE	0	-0.055	-0.029	10.590	-0.211	-0.211	0.000	0.000	0.000	0.000
38	A	729	GLY	0	0.033	0.010	7.687	1.787	1.787	0.000	0.000	0.000	0.000
39	A	730	VAL	0	-0.045	-0.011	5.716	-4.952	-4.952	0.000	0.000	0.000	0.000
40	A	731	ILE	0	-0.047	-0.003	5.603	7.663	7.663	0.000	0.000	0.000	0.000
41	A	732	SER	0	-0.034	-0.048	1.737	-23.442	-27.695	15.380	-6.950	-4.176	0.072
42	A	733	GLU	-1	-0.872	-0.926	4.806	25.785	25.780	-0.001	-0.016	0.023	0.000
43	A	734	THR	0	-0.070	-0.063	1.574	-26.240	-37.603	22.830	-8.143	-3.324	0.058
44	A	735	ALA	0	-0.034	0.000	2.136	-6.144	-2.622	6.524	-4.195	-5.851	0.001
45	A	736	GLY	0	0.015	0.021	2.177	-15.008	-15.504	1.301	0.875	-1.680	0.011
46	A	737	PHE	0	-0.064	-0.034	4.286	-9.957	-9.540	0.001	-0.129	-0.290	0.000
47	A	738	VAL	0	0.028	0.018	5.687	5.474	5.394	-0.001	-0.021	0.102	0.000
48	A	739	LEU	0	-0.010	0.000	7.762	-4.506	-4.506	0.000	0.000	0.000	0.000
49	A	740	GLY	0	0.111	0.040	10.742	0.857	0.857	0.000	0.000	0.000	0.000
50	A	741	GLU	-1	-0.848	-0.914	13.386	20.393	20.393	0.000	0.000	0.000	0.000
51	A	742	SER	0	-0.027	-0.018	14.812	-0.853	-0.853	0.000	0.000	0.000	0.000
52	A	743	SER	0	0.026	0.023	15.574	-1.090	-1.090	0.000	0.000	0.000	0.000
53	A	744	PHE	0	0.024	-0.005	17.158	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	745	GLU	-1	-0.822	-0.872	21.229	13.269	13.269	0.000	0.000	0.000	0.000
55	A	746	TRP	0	-0.028	-0.032	22.848	-0.137	-0.137	0.000	0.000	0.000	0.000
56	A	747	GLN	0	0.028	0.020	26.126	-0.271	-0.271	0.000	0.000	0.000	0.000
57	A	748	GLY	0	0.020	0.016	26.096	-0.224	-0.224	0.000	0.000	0.000	0.000
58	A	749	ALA	0	0.005	-0.005	27.044	-0.228	-0.228	0.000	0.000	0.000	0.000
59	A	750	VAL	0	-0.036	-0.006	27.429	-0.341	-0.341	0.000	0.000	0.000	0.000
60	A	751	LEU	0	0.048	0.028	27.855	0.479	0.479	0.000	0.000	0.000	0.000
61	A	752	LYS	1	0.810	0.894	23.074	-12.628	-12.628	0.000	0.000	0.000	0.000
62	A	753	ASN	0	0.053	0.021	26.818	0.041	0.041	0.000	0.000	0.000	0.000
63	A	754	GLU	-1	-0.888	-0.941	26.989	10.591	10.591	0.000	0.000	0.000	0.000
64	A	755	PHE	0	-0.003	-0.005	24.450	0.334	0.334	0.000	0.000	0.000	0.000
65	A	756	GLY	0	0.003	0.005	22.481	0.694	0.694	0.000	0.000	0.000	0.000
66	A	757	GLY	0	-0.032	-0.008	23.075	0.410	0.410	0.000	0.000	0.000	0.000
67	A	758	ILE	0	-0.017	-0.017	24.321	-0.429	-0.429	0.000	0.000	0.000	0.000
68	A	759	ILE	0	0.009	0.014	26.965	-0.154	-0.154	0.000	0.000	0.000	0.000
69	A	760	TYR	0	-0.002	-0.030	26.792	0.143	0.143	0.000	0.000	0.000	0.000
70	A	761	GLU	-1	-0.795	-0.859	32.848	8.112	8.112	0.000	0.000	0.000	0.000
71	A	762	GLU	-1	-0.838	-0.918	36.116	7.995	7.995	0.000	0.000	0.000	0.000
72	A	763	VAL	0	-0.010	0.006	37.638	-0.250	-0.250	0.000	0.000	0.000	0.000
73	A	764	THR	0	-0.022	-0.021	40.041	0.057	0.057	0.000	0.000	0.000	0.000
74	A	765	THR	0	-0.046	-0.051	42.729	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	766	GLU	-1	-0.944	-0.977	45.252	6.343	6.343	0.000	0.000	0.000	0.000
76	A	767	ASP	-1	-0.863	-0.904	46.630	6.759	6.759	0.000	0.000	0.000	0.000
77	A	768	GLY	0	-0.042	-0.019	46.559	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	769	VAL	0	-0.018	0.001	40.907	0.152	0.152	0.000	0.000	0.000	0.000
79	A	770	LYS	1	0.837	0.903	39.627	-7.544	-7.544	0.000	0.000	0.000	0.000
80	A	771	PHE	0	-0.041	-0.020	35.791	0.178	0.178	0.000	0.000	0.000	0.000
81	A	772	LYS	1	0.891	0.965	28.867	-10.716	-10.716	0.000	0.000	0.000	0.000
82	A	773	ARG	1	0.869	0.908	33.718	-8.189	-8.189	0.000	0.000	0.000	0.000
83	A	774	PRO	0	-0.036	-0.011	29.736	-0.040	-0.040	0.000	0.000	0.000	0.000
84	A	775	LEU	0	0.038	0.016	31.780	-0.232	-0.232	0.000	0.000	0.000	0.000
85	A	776	PRO	0	0.021	-0.002	32.038	0.345	0.345	0.000	0.000	0.000	0.000
86	A	777	ASN	0	-0.042	-0.028	29.686	-0.433	-0.433	0.000	0.000	0.000	0.000
87	A	778	PRO	0	-0.009	-0.012	32.856	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	779	ASP	-1	-0.913	-0.949	32.621	9.097	9.097	0.000	0.000	0.000	0.000
89	A	780	PHE	0	-0.080	-0.025	29.680	0.218	0.218	0.000	0.000	0.000	0.000
90	A	781	ASP	-1	-0.814	-0.920	32.404	8.769	8.769	0.000	0.000	0.000	0.000
91	A	782	PRO	0	-0.049	-0.025	32.592	0.257	0.257	0.000	0.000	0.000	0.000
92	A	783	ASN	0	-0.053	-0.019	33.674	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	784	LYS	1	0.884	0.946	32.162	-9.467	-9.467	0.000	0.000	0.000	0.000
94	A	785	ASN	0	-0.002	-0.007	27.703	0.289	0.289	0.000	0.000	0.000	0.000
95	A	786	TYR	0	-0.039	-0.035	21.734	0.263	0.263	0.000	0.000	0.000	0.000
96	A	787	ILE	0	-0.011	0.005	21.131	-0.082	-0.082	0.000	0.000	0.000	0.000
97	A	788	PRO	0	0.044	0.019	18.755	0.166	0.166	0.000	0.000	0.000	0.000
98	A	789	ARG	1	0.859	0.935	15.430	-17.801	-17.801	0.000	0.000	0.000	0.000
99	A	790	SER	0	0.002	-0.002	13.172	0.354	0.354	0.000	0.000	0.000	0.000
100	A	791	GLN	0	-0.086	-0.033	15.046	0.352	0.352	0.000	0.000	0.000	0.000
101	A	792	ARG	1	0.803	0.887	17.174	-16.482	-16.482	0.000	0.000	0.000	0.000
102	A	793	ARG	1	0.923	0.955	16.721	-13.903	-13.903	0.000	0.000	0.000	0.000
103	A	794	GLU	-1	-0.765	-0.867	16.510	16.847	16.847	0.000	0.000	0.000	0.000
104	A	795	TRP	0	-0.050	-0.020	13.861	0.865	0.865	0.000	0.000	0.000	0.000
105	A	796	HIS	0	0.001	0.009	10.170	0.135	0.135	0.000	0.000	0.000	0.000
106	A	797	VAL	0	0.046	0.029	4.760	-0.772	-0.724	-0.001	-0.003	-0.044	0.000
107	A	798	VAL	0	-0.024	-0.011	6.180	2.692	2.692	0.000	0.000	0.000	0.000
108	A	799	GLY	0	0.051	0.023	2.614	0.781	2.310	1.417	-1.482	-1.463	0.014
109	A	800	LEU	0	-0.040	-0.031	3.337	-11.365	-11.966	0.058	0.981	-0.439	0.003
110	A	801	LEU	0	-0.032	-0.016	3.679	-6.886	-6.514	0.000	-0.050	-0.322	0.000
111	A	802	GLY	0	0.002	-0.008	2.638	4.923	6.619	1.269	-1.579	-1.386	-0.011
112	A	803	GLN	0	0.004	0.019	3.544	-5.596	-5.378	0.013	0.151	-0.382	0.000
113	A	804	ILE	0	-0.002	0.005	2.209	2.005	5.605	2.299	-2.243	-3.655	0.014
114	A	805	ALA	0	0.027	0.019	4.450	-8.597	-8.524	-0.001	-0.021	-0.051	0.000
115	A	806	VAL	0	-0.014	-0.015	7.449	2.360	2.360	0.000	0.000	0.000	0.000
116	A	807	ARG	1	0.855	0.925	10.167	-25.299	-25.299	0.000	0.000	0.000	0.000
117	A	808	ILE	0	-0.010	0.003	13.675	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	809	ASP	-1	-0.660	-0.807	16.626	14.618	14.618	0.000	0.000	0.000	0.000
119	A	810	GLU	-1	-0.920	-0.950	20.446	12.459	12.459	0.000	0.000	0.000	0.000
120	A	811	THR	0	-0.101	-0.064	21.797	-0.527	-0.527	0.000	0.000	0.000	0.000
121	A	812	VAL	0	0.008	0.013	15.864	-0.111	-0.111	0.000	0.000	0.000	0.000
122	A	813	LYS	1	0.795	0.883	18.967	-13.801	-13.801	0.000	0.000	0.000	0.000
123	A	814	GLN	0	-0.005	-0.024	16.257	0.048	0.048	0.000	0.000	0.000	0.000
124	A	815	GLY	0	-0.039	-0.016	16.309	-0.931	-0.931	0.000	0.000	0.000	0.000
125	A	816	HIS	0	-0.035	-0.005	17.574	-1.011	-1.011	0.000	0.000	0.000	0.000
126	A	817	SER	0	-0.021	-0.008	15.562	0.935	0.935	0.000	0.000	0.000	0.000
127	A	818	ILE	0	-0.033	-0.022	12.131	-0.230	-0.230	0.000	0.000	0.000	0.000
128	A	819	ASP	-1	-0.856	-0.923	16.438	16.132	16.132	0.000	0.000	0.000	0.000
129	A	820	ALA	0	-0.016	-0.016	15.852	0.913	0.913	0.000	0.000	0.000	0.000
130	A	821	VAL	0	-0.014	-0.019	17.797	-1.191	-1.191	0.000	0.000	0.000	0.000
131	A	822	GLY	0	0.031	0.022	19.343	0.384	0.384	0.000	0.000	0.000	0.000
132	A	823	GLY	0	-0.037	-0.033	15.512	0.610	0.610	0.000	0.000	0.000	0.000
133	A	824	VAL	0	-0.065	-0.021	14.352	2.051	2.051	0.000	0.000	0.000	0.000
134	A	825	ALA	0	0.024	0.002	14.233	-0.687	-0.687	0.000	0.000	0.000	0.000
135	A	826	THR	0	-0.074	-0.059	16.334	-0.927	-0.927	0.000	0.000	0.000	0.000
136	A	827	ASP	-1	-0.816	-0.913	18.545	14.776	14.776	0.000	0.000	0.000	0.000
137	A	828	GLY	0	-0.011	-0.015	19.613	-0.472	-0.472	0.000	0.000	0.000	0.000
138	A	829	ASP	-1	-0.901	-0.945	19.055	13.969	13.969	0.000	0.000	0.000	0.000
139	A	830	ASN	0	-0.099	-0.051	13.922	0.428	0.428	0.000	0.000	0.000	0.000
140	A	831	PHE	0	-0.013	-0.020	10.317	1.039	1.039	0.000	0.000	0.000	0.000
141	A	832	ILE	0	0.027	0.028	11.390	-1.565	-1.565	0.000	0.000	0.000	0.000
142	A	833	VAL	0	0.003	0.013	11.259	2.434	2.434	0.000	0.000	0.000	0.000
143	A	834	GLN	0	-0.033	-0.035	8.185	0.568	0.568	0.000	0.000	0.000	0.000
144	A	835	GLU	-1	-0.920	-0.964	12.293	19.929	19.929	0.000	0.000	0.000	0.000
145	A	836	ILE	0	0.015	-0.002	13.397	1.356	1.356	0.000	0.000	0.000	0.000
146	A	837	THR	0	0.042	0.027	11.967	-1.233	-1.233	0.000	0.000	0.000	0.000
147	A	838	THR	0	-0.075	-0.037	15.089	-0.581	-0.581	0.000	0.000	0.000	0.000
148	A	839	PRO	0	0.039	0.020	17.249	0.288	0.288	0.000	0.000	0.000	0.000
149	A	840	TYR	0	-0.043	-0.028	20.091	-0.042	-0.042	0.000	0.000	0.000	0.000
150	A	841	THR	0	-0.024	-0.010	21.032	-0.748	-0.748	0.000	0.000	0.000	0.000
151	A	842	LYS	1	0.925	0.953	23.716	-11.035	-11.035	0.000	0.000	0.000	0.000
152	A	843	GLU	-1	-0.889	-0.941	26.365	11.254	11.254	0.000	0.000	0.000	0.000
153	A	844	LYS	1	0.864	0.942	19.631	-15.603	-15.603	0.000	0.000	0.000	0.000
154	A	845	GLY	0	-0.021	-0.009	21.922	0.482	0.482	0.000	0.000	0.000	0.000
155	A	846	TYR	0	-0.002	-0.007	16.127	0.063	0.063	0.000	0.000	0.000	0.000
156	A	847	GLY	0	0.027	0.022	17.697	-0.806	-0.806	0.000	0.000	0.000	0.000
157	A	848	VAL	0	-0.057	-0.037	11.560	0.897	0.897	0.000	0.000	0.000	0.000
158	A	849	ALA	0	0.002	0.013	12.417	-1.498	-1.498	0.000	0.000	0.000	0.000
159	A	850	ILE	0	-0.007	0.011	7.311	2.944	2.944	0.000	0.000	0.000	0.000
160	A	851	VAL	0	0.020	0.000	7.744	-3.264	-3.264	0.000	0.000	0.000	0.000
161	A	852	LEU	0	-0.002	0.007	6.594	4.554	4.554	0.000	0.000	0.000	0.000
162	A	853	VAL	0	0.002	0.012	5.149	-3.580	-3.580	0.000	0.000	0.000	0.000
163	A	854	LYS	1	0.975	0.986	6.392	-22.446	-22.446	0.000	0.000	0.000	0.000

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