FMO DATABASE

FMODB ID: Z6RGN

Calculation Name: 4BL6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BL6

Chain ID: A

ChEMBL ID:

UniProt ID: P16568

Base Structure: X-ray

Registration Date: 2023-06-21

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	82
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-378585.873355
FMO2-HF: Nuclear repulsion	344419.523664
FMO2-HF: Total energy	-34166.349691
FMO2-MP2: Total energy	-34263.164852

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:661:ILE)

Summations of interaction energy for fragment #1(A:661:ILE)

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.
-0.188	2.604	0.165	-1.006	-1.95	0.004

Interaction energy analysis for fragmet #1(A:661:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.006

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	663	VAL	0	0.009	-0.009	3.721	1.068	2.957	0.013	-0.740	-1.162	0.004
4	A	664	SER	0	-0.036	-0.012	2.514	-0.363	0.334	0.152	-0.266	-0.583	0.000
5	A	665	ASP	-1	-0.774	-0.873	3.636	0.999	1.205	0.000	0.000	-0.205	0.000
6	A	666	THR	0	0.081	0.039	5.618	0.327	0.327	0.000	0.000	0.000	0.000
7	A	667	MET	0	-0.007	0.014	5.542	-0.069	-0.069	0.000	0.000	0.000	0.000
8	A	668	SER	0	-0.077	-0.060	5.370	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	669	LYS	1	0.871	0.925	7.311	-0.344	-0.344	0.000	0.000	0.000	0.000
10	A	670	LEU	0	0.051	0.013	10.350	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	671	ARG	1	0.927	0.958	8.544	-1.418	-1.418	0.000	0.000	0.000	0.000
12	A	672	ASN	0	0.005	0.011	11.521	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	673	GLU	-1	-0.843	-0.926	13.114	0.239	0.239	0.000	0.000	0.000	0.000
14	A	674	LEU	0	-0.029	-0.012	15.537	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	675	ARG	1	0.781	0.877	15.074	-0.375	-0.375	0.000	0.000	0.000	0.000
16	A	676	LEU	0	0.047	0.030	17.451	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	677	LEU	0	0.034	0.022	19.630	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	678	LYS	1	0.900	0.944	19.419	-0.300	-0.300	0.000	0.000	0.000	0.000
19	A	679	GLU	-1	-0.818	-0.892	20.001	0.251	0.251	0.000	0.000	0.000	0.000
20	A	680	ASP	-1	-0.864	-0.917	23.659	0.141	0.141	0.000	0.000	0.000	0.000
21	A	681	ALA	0	-0.032	-0.022	25.326	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	682	ALA	0	-0.021	0.003	26.656	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	683	THR	0	-0.006	-0.023	27.062	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	684	PHE	0	0.011	-0.006	28.569	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	685	SER	0	-0.089	-0.050	30.804	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	686	SER	0	0.005	0.019	32.443	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	687	LEU	0	0.048	0.031	33.114	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	688	ARG	1	0.946	0.977	34.344	-0.094	-0.094	0.000	0.000	0.000	0.000
29	A	689	ALA	0	-0.003	-0.009	37.045	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	690	MET	0	0.005	0.020	38.535	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	691	PHE	0	-0.031	-0.037	38.426	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	692	ALA	0	0.030	0.012	41.816	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	693	ALA	0	0.016	0.016	43.090	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	694	ARG	1	0.903	0.939	42.881	-0.057	-0.057	0.000	0.000	0.000	0.000
35	A	695	CYS	0	-0.039	-0.010	45.968	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	696	GLU	-1	-0.870	-0.939	48.016	0.045	0.045	0.000	0.000	0.000	0.000
37	A	697	GLU	-1	-0.893	-0.911	49.169	0.041	0.041	0.000	0.000	0.000	0.000
38	A	698	TYR	0	-0.034	-0.054	48.363	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	699	VAL	0	0.010	0.018	52.619	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	700	THR	0	-0.030	-0.022	53.076	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	701	GLN	0	-0.063	-0.048	53.405	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	702	VAL	0	-0.006	0.007	57.022	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	703	ASP	-1	-0.879	-0.916	58.585	0.031	0.031	0.000	0.000	0.000	0.000
44	A	704	ASP	-1	-0.855	-0.916	59.844	0.029	0.029	0.000	0.000	0.000	0.000
45	A	705	LEU	0	0.039	0.010	61.155	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	706	ASN	0	-0.083	-0.054	62.122	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	707	ARG	1	0.784	0.859	63.287	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	708	GLN	0	-0.079	-0.038	63.381	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	709	LEU	0	-0.048	-0.016	67.295	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	710	GLU	-1	-0.823	-0.911	68.040	0.025	0.025	0.000	0.000	0.000	0.000
51	A	711	ALA	0	0.013	0.022	70.387	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	712	ALA	0	0.029	0.023	71.633	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	713	GLU	-1	-0.862	-0.953	73.131	0.018	0.018	0.000	0.000	0.000	0.000
54	A	714	GLU	-1	-0.892	-0.929	74.918	0.019	0.019	0.000	0.000	0.000	0.000
55	A	715	GLU	-1	-0.864	-0.925	75.248	0.020	0.020	0.000	0.000	0.000	0.000
56	A	716	LYS	1	0.822	0.910	76.784	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	717	LYS	1	0.858	0.941	78.951	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	718	THR	0	0.006	-0.014	80.805	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	719	LEU	0	0.017	0.001	80.653	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	720	ASN	0	-0.050	-0.033	83.308	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	721	GLN	0	-0.030	-0.021	84.325	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	722	LEU	0	0.013	0.008	85.568	0.000	0.000	0.000	0.000	0.000	0.000
63	A	723	LEU	0	-0.001	0.026	87.044	0.000	0.000	0.000	0.000	0.000	0.000
64	A	724	ARG	1	0.926	0.945	86.056	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	725	LEU	0	0.004	0.018	91.289	0.000	0.000	0.000	0.000	0.000	0.000
66	A	726	ALA	0	0.047	0.023	92.539	0.000	0.000	0.000	0.000	0.000	0.000
67	A	727	VAL	0	-0.044	-0.037	93.698	0.000	0.000	0.000	0.000	0.000	0.000
68	A	728	GLN	0	0.000	-0.007	95.023	0.000	0.000	0.000	0.000	0.000	0.000
69	A	729	GLN	0	-0.009	-0.003	95.990	0.000	0.000	0.000	0.000	0.000	0.000
70	A	730	LYS	1	0.930	0.968	98.395	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	731	LEU	0	-0.037	-0.018	99.485	0.000	0.000	0.000	0.000	0.000	0.000
72	A	732	ALA	0	0.020	0.020	101.819	0.000	0.000	0.000	0.000	0.000	0.000
73	A	733	LEU	0	-0.041	-0.027	101.409	0.000	0.000	0.000	0.000	0.000	0.000
74	A	734	THR	0	0.006	-0.006	104.009	0.000	0.000	0.000	0.000	0.000	0.000
75	A	735	GLN	0	0.030	0.043	106.237	0.000	0.000	0.000	0.000	0.000	0.000
76	A	736	ARG	1	0.905	0.957	107.775	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	737	LEU	0	-0.038	-0.025	107.770	0.000	0.000	0.000	0.000	0.000	0.000
78	A	738	GLU	-1	-0.848	-0.945	108.610	0.009	0.009	0.000	0.000	0.000	0.000
79	A	739	GLU	-1	-0.881	-0.939	112.206	0.008	0.008	0.000	0.000	0.000	0.000
80	A	740	MET	0	-0.170	-0.077	113.339	0.000	0.000	0.000	0.000	0.000	0.000
81	A	741	GLU	-1	-0.918	-0.952	114.604	0.008	0.008	0.000	0.000	0.000	0.000
82	A	742	MET	0	-0.164	-0.073	116.101	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:661:ILE)