FMO DATABASE

FMODB ID: 2JL2R

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	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	111
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-876610.562172
FMO2-HF: Nuclear repulsion	834500.632229
FMO2-HF: Total energy	-42109.929943
FMO2-MP2: Total energy	-42234.452916

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.
-15.301	-6.464	9.312	-5.982	-12.166	-0.044

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 : -0.009 / q_NPA : -0.003

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	-0.786	-0.882	3.360	-5.547	-3.045	0.041	-1.237	-1.306	-0.002
4	A	760	GLU	-1	-0.787	-0.862	5.446	-0.250	-0.250	0.000	0.000	0.000	0.000
5	A	761	ASN	0	-0.012	0.001	8.946	-0.070	-0.070	0.000	0.000	0.000	0.000
6	A	762	VAL	0	0.023	0.010	11.566	0.098	0.098	0.000	0.000	0.000	0.000
7	A	763	GLY	0	0.076	0.044	14.023	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	764	ASP	-1	-0.880	-0.930	16.536	-0.463	-0.463	0.000	0.000	0.000	0.000
9	A	765	PHE	0	-0.028	-0.020	12.374	0.009	0.009	0.000	0.000	0.000	0.000
10	A	766	THR	0	0.001	-0.004	7.734	0.061	0.061	0.000	0.000	0.000	0.000
11	A	767	LEU	0	-0.020	-0.002	7.042	-0.124	-0.124	0.000	0.000	0.000	0.000
12	A	768	HIS	0	-0.014	-0.022	2.336	-2.170	-1.848	1.424	-0.434	-1.311	-0.003
13	A	769	TYR	0	-0.044	-0.057	3.248	-0.238	0.972	0.188	-0.331	-1.067	-0.002
14	A	770	GLY	0	-0.011	-0.022	2.377	-3.812	-1.908	4.260	-3.155	-3.009	-0.028
15	A	771	VAL	0	-0.017	0.003	3.247	-0.058	-0.443	0.035	0.617	-0.267	-0.001
16	A	772	PHE	0	-0.005	-0.003	2.770	-2.235	-0.521	1.284	-0.823	-2.174	-0.003
17	A	773	GLU	-1	-0.857	-0.943	6.858	0.617	0.617	0.000	0.000	0.000	0.000
18	A	774	GLU	-1	-0.851	-0.956	10.383	0.360	0.360	0.000	0.000	0.000	0.000
19	A	775	VAL	0	-0.020	0.018	8.626	-0.037	-0.037	0.000	0.000	0.000	0.000
20	A	776	GLU	-1	-0.767	-0.870	11.808	0.231	0.231	0.000	0.000	0.000	0.000
21	A	777	PRO	0	-0.039	-0.027	13.044	0.035	0.035	0.000	0.000	0.000	0.000
22	A	778	GLU	-1	-0.844	-0.936	13.393	0.088	0.088	0.000	0.000	0.000	0.000
23	A	779	GLU	-1	-0.858	-0.906	11.588	0.402	0.402	0.000	0.000	0.000	0.000
24	A	780	LEU	0	-0.006	0.003	7.500	0.087	0.087	0.000	0.000	0.000	0.000
25	A	781	ARG	1	0.866	0.933	8.716	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	782	ASN	0	-0.030	-0.034	10.382	-0.130	-0.130	0.000	0.000	0.000	0.000
27	A	783	LEU	0	0.011	0.015	4.607	-0.347	-0.092	0.003	-0.051	-0.208	0.000
28	A	784	ALA	0	0.008	-0.010	5.765	-0.231	-0.231	0.000	0.000	0.000	0.000
29	A	785	ASP	-1	-0.829	-0.905	6.824	-0.487	-0.487	0.000	0.000	0.000	0.000
30	A	786	MET	0	0.010	-0.005	8.437	-0.102	-0.102	0.000	0.000	0.000	0.000
31	A	787	LEU	0	-0.013	-0.005	2.158	-1.065	-0.756	1.852	-0.365	-1.796	-0.005
32	A	788	ARG	1	0.730	0.846	5.883	0.163	0.163	0.000	0.000	0.000	0.000
33	A	789	GLN	0	-0.107	-0.057	8.545	0.085	0.085	0.000	0.000	0.000	0.000
34	A	790	ARG	1	0.833	0.938	7.567	1.324	1.324	0.000	0.000	0.000	0.000
35	A	791	THR	0	-0.051	-0.069	9.997	0.096	0.096	0.000	0.000	0.000	0.000
36	A	792	LYS	1	0.948	0.975	12.584	0.348	0.348	0.000	0.000	0.000	0.000
37	A	793	LYS	1	0.847	0.916	12.888	0.677	0.677	0.000	0.000	0.000	0.000
38	A	794	ASP	-1	-0.749	-0.827	7.647	-1.317	-1.317	0.000	0.000	0.000	0.000
39	A	795	VAL	0	0.006	-0.007	8.454	0.223	0.223	0.000	0.000	0.000	0.000
40	A	796	VAL	0	-0.012	0.007	3.647	-0.639	-0.475	0.003	-0.031	-0.136	0.000
41	A	797	PHE	0	-0.010	-0.020	5.349	0.585	0.585	0.000	0.000	0.000	0.000
42	A	798	ILE	0	0.002	0.007	2.992	-1.149	-0.307	0.222	-0.172	-0.892	0.000
43	A	799	ALA	0	-0.008	-0.018	5.819	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	800	SER	0	-0.035	-0.035	7.237	0.233	0.233	0.000	0.000	0.000	0.000
45	A	801	ARG	1	0.779	0.860	9.948	-0.524	-0.524	0.000	0.000	0.000	0.000
46	A	802	LYS	1	0.824	0.909	12.495	-0.280	-0.280	0.000	0.000	0.000	0.000
47	A	803	GLY	0	0.043	0.029	15.667	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	804	ASP	-1	-0.893	-0.933	16.623	0.283	0.283	0.000	0.000	0.000	0.000
49	A	805	LYS	1	0.850	0.916	17.517	-0.199	-0.199	0.000	0.000	0.000	0.000
50	A	806	ILE	0	0.018	0.025	10.899	0.035	0.035	0.000	0.000	0.000	0.000
51	A	807	ASN	0	0.020	0.019	13.104	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	808	PHE	0	0.015	0.008	10.646	0.067	0.067	0.000	0.000	0.000	0.000
53	A	809	VAL	0	0.021	0.005	8.970	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	810	ILE	0	0.012	0.014	8.904	-0.117	-0.117	0.000	0.000	0.000	0.000
55	A	811	GLY	0	0.034	0.009	9.077	0.140	0.140	0.000	0.000	0.000	0.000
56	A	812	VAL	0	-0.018	0.004	9.239	-0.204	-0.204	0.000	0.000	0.000	0.000
57	A	813	SER	0	0.076	0.058	11.327	0.053	0.053	0.000	0.000	0.000	0.000
58	A	814	LYS	1	0.846	0.919	12.930	0.261	0.261	0.000	0.000	0.000	0.000
59	A	815	GLU	-1	-0.849	-0.940	16.212	-0.349	-0.349	0.000	0.000	0.000	0.000
60	A	816	ILE	0	-0.043	-0.013	12.709	0.019	0.019	0.000	0.000	0.000	0.000
61	A	817	SER	0	-0.040	-0.039	16.937	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	818	ASP	-1	-0.934	-0.971	17.820	-0.219	-0.219	0.000	0.000	0.000	0.000
63	A	819	LYS	1	0.820	0.918	17.734	0.395	0.395	0.000	0.000	0.000	0.000
64	A	820	VAL	0	0.003	0.007	13.484	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	821	ASN	0	0.034	0.005	15.755	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	822	ALA	0	0.047	0.011	14.292	0.015	0.015	0.000	0.000	0.000	0.000
67	A	823	LYS	1	0.879	0.940	15.853	0.148	0.148	0.000	0.000	0.000	0.000
68	A	824	GLU	-1	-0.870	-0.902	19.210	-0.155	-0.155	0.000	0.000	0.000	0.000
69	A	825	VAL	0	0.119	0.056	13.476	0.023	0.023	0.000	0.000	0.000	0.000
70	A	826	ILE	0	-0.071	-0.022	13.561	0.016	0.016	0.000	0.000	0.000	0.000
71	A	827	ARG	1	0.816	0.887	15.786	0.136	0.136	0.000	0.000	0.000	0.000
72	A	828	GLU	-1	-0.902	-0.942	17.205	-0.182	-0.182	0.000	0.000	0.000	0.000
73	A	829	VAL	0	0.025	0.009	12.189	0.037	0.037	0.000	0.000	0.000	0.000
74	A	830	GLY	0	0.040	0.014	15.199	0.049	0.049	0.000	0.000	0.000	0.000
75	A	831	LYS	1	0.952	0.977	17.199	0.089	0.089	0.000	0.000	0.000	0.000
76	A	832	VAL	0	-0.045	-0.013	16.022	0.030	0.030	0.000	0.000	0.000	0.000
77	A	833	LEU	0	0.044	0.043	12.771	0.034	0.034	0.000	0.000	0.000	0.000
78	A	834	LYS	1	0.917	0.947	17.131	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	835	GLY	0	-0.005	-0.023	19.505	0.016	0.016	0.000	0.000	0.000	0.000
80	A	836	GLY	0	-0.025	-0.003	19.629	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	837	GLY	0	0.060	0.020	17.789	0.017	0.017	0.000	0.000	0.000	0.000
82	A	838	GLY	0	-0.056	-0.026	18.366	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	839	GLY	0	0.041	0.030	17.809	0.004	0.004	0.000	0.000	0.000	0.000
84	A	840	ARG	1	0.885	0.932	17.807	0.159	0.159	0.000	0.000	0.000	0.000
85	A	841	ALA	0	0.048	0.016	17.588	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	842	ASP	-1	-0.760	-0.857	15.238	-0.256	-0.256	0.000	0.000	0.000	0.000
87	A	843	LEU	0	0.009	0.010	11.214	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	844	ALA	0	-0.046	-0.015	13.363	0.059	0.059	0.000	0.000	0.000	0.000
89	A	845	GLN	0	0.014	0.003	13.142	-0.060	-0.060	0.000	0.000	0.000	0.000
90	A	846	GLY	0	0.020	-0.009	14.577	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	847	GLY	0	-0.009	0.012	15.472	0.036	0.036	0.000	0.000	0.000	0.000
92	A	848	GLY	0	-0.038	-0.029	17.205	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	849	LYS	1	0.900	0.950	18.319	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	850	ALA	0	0.022	0.019	17.956	0.001	0.001	0.000	0.000	0.000	0.000
95	A	851	PRO	0	0.048	0.024	13.712	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	852	ASP	-1	-0.803	-0.878	12.695	0.384	0.384	0.000	0.000	0.000	0.000
97	A	853	LYS	1	0.836	0.925	13.927	-0.077	-0.077	0.000	0.000	0.000	0.000
98	A	854	PHE	0	0.035	0.015	5.727	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	855	PRO	0	0.035	0.016	10.081	-0.106	-0.106	0.000	0.000	0.000	0.000
100	A	856	GLU	-1	-0.874	-0.949	11.016	0.011	0.011	0.000	0.000	0.000	0.000
101	A	857	ALA	0	-0.019	0.001	11.980	-0.052	-0.052	0.000	0.000	0.000	0.000
102	A	858	VAL	0	0.016	0.010	7.442	-0.100	-0.100	0.000	0.000	0.000	0.000
103	A	859	LYS	1	0.858	0.932	10.685	-0.087	-0.087	0.000	0.000	0.000	0.000
104	A	860	LEU	0	-0.008	-0.006	13.610	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	861	LEU	0	0.028	0.009	9.275	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	862	LYS	1	0.779	0.870	9.378	0.644	0.644	0.000	0.000	0.000	0.000
107	A	863	GLU	-1	-0.868	-0.921	13.660	-0.242	-0.242	0.000	0.000	0.000	0.000
108	A	864	ILE	0	-0.067	-0.027	15.478	0.009	0.009	0.000	0.000	0.000	0.000
109	A	865	LEU	0	-0.055	-0.022	11.211	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	866	SER	0	-0.038	-0.025	15.706	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	867	GLY	0	-0.049	-0.017	18.462	0.033	0.033	0.000	0.000	0.000	0.000

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