FMO DATABASE

FMODB ID: 72MGK

Calculation Name: 3G98-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G98

Chain ID: A

ChEMBL ID:

UniProt ID: O67323

Base Structure: X-ray

Registration Date: 2023-06-22

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	111
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-876289.102372
FMO2-HF: Nuclear repulsion	834179.419257
FMO2-HF: Total energy	-42109.683115
FMO2-MP2: Total energy	-42234.227527

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:757:MET)

Summations of interaction energy for fragment #1(A:757:MET)

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.
-13.388	-7.554	15.159	-5.785	-15.207	-0.038

Interaction energy analysis for fragmet #1(A:757:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.023

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	759	GLU	-1	-0.880	-0.942	3.795	-5.570	-3.228	-0.012	-1.145	-1.184	-0.001
4	A	760	GLU	-1	-0.819	-0.888	5.998	-0.333	-0.333	0.000	0.000	0.000	0.000
5	A	761	ASN	0	0.015	0.017	9.250	-0.064	-0.064	0.000	0.000	0.000	0.000
6	A	762	VAL	0	0.015	0.008	11.310	0.090	0.090	0.000	0.000	0.000	0.000
7	A	763	GLY	0	0.061	0.035	13.756	0.020	0.020	0.000	0.000	0.000	0.000
8	A	764	ASP	-1	-0.895	-0.956	16.386	-0.501	-0.501	0.000	0.000	0.000	0.000
9	A	765	PHE	0	-0.028	-0.019	12.164	0.025	0.025	0.000	0.000	0.000	0.000
10	A	766	THR	0	0.003	-0.005	7.720	0.075	0.075	0.000	0.000	0.000	0.000
11	A	767	LEU	0	-0.051	-0.017	6.855	-0.050	-0.050	0.000	0.000	0.000	0.000
12	A	768	HIS	0	0.002	-0.003	2.109	-1.402	-1.894	2.440	-0.445	-1.502	0.000
13	A	769	TYR	0	-0.032	-0.043	3.054	-0.431	0.916	0.559	-0.306	-1.601	-0.002
14	A	770	GLY	0	-0.006	-0.011	2.305	-2.724	-2.410	6.171	-2.739	-3.746	-0.026
15	A	771	VAL	0	-0.015	0.003	3.336	0.103	-0.378	0.026	0.742	-0.287	0.000
16	A	772	PHE	0	-0.012	-0.011	2.832	-1.984	-0.800	2.633	-1.055	-2.762	-0.003
17	A	773	GLU	-1	-0.879	-0.950	6.978	0.668	0.668	0.000	0.000	0.000	0.000
18	A	774	GLU	-1	-0.889	-0.970	10.388	0.508	0.508	0.000	0.000	0.000	0.000
19	A	775	VAL	0	-0.028	0.011	8.430	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	776	GLU	-1	-0.752	-0.853	11.642	0.312	0.312	0.000	0.000	0.000	0.000
21	A	777	PRO	0	-0.013	-0.011	12.736	0.054	0.054	0.000	0.000	0.000	0.000
22	A	778	GLU	-1	-0.871	-0.952	12.993	0.180	0.180	0.000	0.000	0.000	0.000
23	A	779	GLU	-1	-0.864	-0.918	11.617	0.528	0.528	0.000	0.000	0.000	0.000
24	A	780	LEU	0	-0.030	-0.012	7.350	0.119	0.119	0.000	0.000	0.000	0.000
25	A	781	ARG	1	0.886	0.936	8.328	-0.079	-0.079	0.000	0.000	0.000	0.000
26	A	782	ASN	0	-0.027	-0.032	10.033	-0.128	-0.128	0.000	0.000	0.000	0.000
27	A	783	LEU	0	0.016	0.017	4.272	-0.414	-0.079	0.012	-0.075	-0.272	0.000
28	A	784	ALA	0	0.001	-0.013	5.384	-0.144	-0.144	0.000	0.000	0.000	0.000
29	A	785	ASP	-1	-0.841	-0.918	6.439	-0.377	-0.377	0.000	0.000	0.000	0.000
30	A	786	MET	0	-0.008	-0.009	8.445	-0.119	-0.119	0.000	0.000	0.000	0.000
31	A	787	LEU	0	0.003	-0.003	2.125	-0.761	-0.774	2.187	-0.374	-1.800	-0.004
32	A	788	ARG	1	0.724	0.845	6.189	0.011	0.011	0.000	0.000	0.000	0.000
33	A	789	GLN	0	-0.085	-0.038	8.385	0.039	0.039	0.000	0.000	0.000	0.000
34	A	790	ARG	1	0.911	0.986	8.513	0.932	0.932	0.000	0.000	0.000	0.000
35	A	791	THR	0	-0.037	-0.057	10.652	0.102	0.102	0.000	0.000	0.000	0.000
36	A	792	LYS	1	0.951	0.972	12.709	0.384	0.384	0.000	0.000	0.000	0.000
37	A	793	LYS	1	0.840	0.915	12.753	0.724	0.724	0.000	0.000	0.000	0.000
38	A	794	ASP	-1	-0.743	-0.824	7.593	-1.348	-1.348	0.000	0.000	0.000	0.000
39	A	795	VAL	0	0.013	0.000	8.266	0.231	0.231	0.000	0.000	0.000	0.000
40	A	796	VAL	0	0.001	0.004	2.790	-0.898	-0.512	0.110	-0.090	-0.407	-0.001
41	A	797	PHE	0	-0.014	-0.019	4.783	0.657	0.745	-0.001	-0.006	-0.081	0.000
42	A	798	ILE	0	-0.001	0.004	2.699	-1.442	-0.643	1.035	-0.290	-1.544	-0.001
43	A	799	ALA	0	0.001	-0.014	5.289	-0.107	-0.082	-0.001	-0.002	-0.021	0.000
44	A	800	SER	0	-0.049	-0.031	7.237	0.345	0.345	0.000	0.000	0.000	0.000
45	A	801	ARG	1	0.805	0.866	9.887	-0.647	-0.647	0.000	0.000	0.000	0.000
46	A	802	LYS	1	0.855	0.926	12.315	-0.376	-0.376	0.000	0.000	0.000	0.000
47	A	803	GLY	0	0.053	0.033	15.572	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	804	ASP	-1	-0.890	-0.944	16.961	0.301	0.301	0.000	0.000	0.000	0.000
49	A	805	LYS	1	0.844	0.913	17.636	-0.238	-0.238	0.000	0.000	0.000	0.000
50	A	806	ILE	0	0.019	0.021	10.792	0.046	0.046	0.000	0.000	0.000	0.000
51	A	807	ASN	0	0.001	0.007	12.994	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	808	PHE	0	0.025	0.007	10.168	0.086	0.086	0.000	0.000	0.000	0.000
53	A	809	VAL	0	0.026	0.009	8.403	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	810	ILE	0	0.008	0.008	8.299	-0.136	-0.136	0.000	0.000	0.000	0.000
55	A	811	GLY	0	0.032	0.010	8.074	0.173	0.173	0.000	0.000	0.000	0.000
56	A	812	VAL	0	-0.016	0.001	8.492	-0.240	-0.240	0.000	0.000	0.000	0.000
57	A	813	SER	0	0.068	0.046	10.868	0.064	0.064	0.000	0.000	0.000	0.000
58	A	814	LYS	1	0.841	0.919	12.517	0.229	0.229	0.000	0.000	0.000	0.000
59	A	815	GLU	-1	-0.858	-0.939	15.885	-0.345	-0.345	0.000	0.000	0.000	0.000
60	A	816	ILE	0	-0.048	-0.010	12.336	0.025	0.025	0.000	0.000	0.000	0.000
61	A	817	SER	0	-0.034	-0.042	16.415	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	818	ASP	-1	-0.929	-0.960	17.315	-0.207	-0.207	0.000	0.000	0.000	0.000
63	A	819	LYS	1	0.825	0.930	17.625	0.411	0.411	0.000	0.000	0.000	0.000
64	A	820	VAL	0	0.015	0.008	12.950	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	821	ASN	0	0.043	0.009	15.478	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	822	ALA	0	0.045	0.005	13.389	0.008	0.008	0.000	0.000	0.000	0.000
67	A	823	LYS	1	0.885	0.943	14.932	0.144	0.144	0.000	0.000	0.000	0.000
68	A	824	GLU	-1	-0.886	-0.915	18.253	-0.172	-0.172	0.000	0.000	0.000	0.000
69	A	825	VAL	0	0.113	0.050	13.103	0.021	0.021	0.000	0.000	0.000	0.000
70	A	826	ILE	0	-0.086	-0.025	12.750	0.013	0.013	0.000	0.000	0.000	0.000
71	A	827	ARG	1	0.874	0.923	15.179	0.132	0.132	0.000	0.000	0.000	0.000
72	A	828	GLU	-1	-0.891	-0.939	16.896	-0.213	-0.213	0.000	0.000	0.000	0.000
73	A	829	VAL	0	0.020	0.007	11.960	0.036	0.036	0.000	0.000	0.000	0.000
74	A	830	GLY	0	0.037	0.014	14.947	0.054	0.054	0.000	0.000	0.000	0.000
75	A	831	LYS	1	0.947	0.977	16.732	0.100	0.100	0.000	0.000	0.000	0.000
76	A	832	VAL	0	-0.042	-0.013	16.167	0.035	0.035	0.000	0.000	0.000	0.000
77	A	833	LEU	0	0.045	0.041	12.194	0.036	0.036	0.000	0.000	0.000	0.000
78	A	834	LYS	1	0.912	0.948	16.889	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	835	GLY	0	0.012	-0.016	18.781	0.027	0.027	0.000	0.000	0.000	0.000
80	A	836	GLY	0	-0.027	0.007	19.379	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	837	GLY	0	0.056	0.006	17.375	0.003	0.003	0.000	0.000	0.000	0.000
82	A	838	GLY	0	-0.092	-0.038	17.570	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	839	GLY	0	0.038	0.025	17.259	0.008	0.008	0.000	0.000	0.000	0.000
84	A	840	ARG	1	0.912	0.937	17.061	0.124	0.124	0.000	0.000	0.000	0.000
85	A	841	ALA	0	0.043	0.018	16.623	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	842	ASP	-1	-0.766	-0.858	14.472	-0.236	-0.236	0.000	0.000	0.000	0.000
87	A	843	LEU	0	0.012	0.022	10.657	-0.057	-0.057	0.000	0.000	0.000	0.000
88	A	844	ALA	0	-0.044	-0.013	12.558	0.060	0.060	0.000	0.000	0.000	0.000
89	A	845	GLN	0	0.027	0.010	12.415	-0.060	-0.060	0.000	0.000	0.000	0.000
90	A	846	GLY	0	0.023	-0.001	14.140	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	847	GLY	0	-0.012	0.018	14.945	0.045	0.045	0.000	0.000	0.000	0.000
92	A	848	GLY	0	-0.009	-0.017	17.112	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	849	LYS	1	0.883	0.941	18.198	-0.050	-0.050	0.000	0.000	0.000	0.000
94	A	850	ALA	0	0.013	0.012	18.004	0.005	0.005	0.000	0.000	0.000	0.000
95	A	851	PRO	0	0.063	0.034	13.898	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	852	ASP	-1	-0.822	-0.883	13.088	0.404	0.404	0.000	0.000	0.000	0.000
97	A	853	LYS	1	0.820	0.909	14.584	-0.076	-0.076	0.000	0.000	0.000	0.000
98	A	854	PHE	0	0.045	0.019	5.995	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	855	PRO	0	0.052	0.024	10.146	-0.125	-0.125	0.000	0.000	0.000	0.000
100	A	856	GLU	-1	-0.888	-0.951	11.108	-0.057	-0.057	0.000	0.000	0.000	0.000
101	A	857	ALA	0	-0.025	-0.012	12.118	-0.054	-0.054	0.000	0.000	0.000	0.000
102	A	858	VAL	0	-0.001	0.004	7.834	-0.097	-0.097	0.000	0.000	0.000	0.000
103	A	859	LYS	1	0.879	0.940	10.909	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	860	LEU	0	0.004	0.002	13.891	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	861	LEU	0	0.047	0.025	8.995	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	862	LYS	1	0.781	0.878	9.967	0.796	0.796	0.000	0.000	0.000	0.000
107	A	863	GLU	-1	-0.922	-0.956	13.507	-0.269	-0.269	0.000	0.000	0.000	0.000
108	A	864	ILE	0	-0.055	-0.025	15.442	0.014	0.014	0.000	0.000	0.000	0.000
109	A	865	LEU	0	-0.073	-0.043	10.997	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	866	SER	0	-0.027	-0.005	15.610	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	867	GLY	0	-0.040	-0.006	18.216	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:757:MET)