scPDB - 2cye entry

Protein Data Bank Entry:

PDB ID : 2cye

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2005-07-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Putative thioesterase
ID:	Q5SH84_THET8
AC:	Q5SH84
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	57 %
C	43 %

Ligand binding site composition:

B-Factor:	13.510
Number of residues:	38
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.722	317.250

% Hydrophobic	% Polar
56.38	43.62
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	50.07 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
7.07833	26.7739	42.4022

Binding mode :

What is Poseview ?

2D View
3D View

Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
CDP	CG2	VAL- 54	4.36	0	Hydrophobic	false
CEP	CG2	VAL- 54	3.86	0	Hydrophobic	false
S1P	CB	VAL- 54	4.21	0	Hydrophobic	false
S1P	CG2	VAL- 55	4.09	0	Hydrophobic	false
CEP	CB	ALA- 56	3.65	0	Hydrophobic	false
N6A	OD1	ASP- 61	2.74	167.59	H-Bond (Ligand Donor)	false
OAP	O	TYR- 62	3.1	156.54	H-Bond (Ligand Donor)	false
C6P	CB	TYR- 62	3.55	0	Hydrophobic	false
O8A	N	ARG- 83	2.78	158.26	H-Bond (Protein Donor)	false
O7A	N	SER- 84	2.91	156.57	H-Bond (Protein Donor)	false
O7A	OG	SER- 84	2.63	176.71	H-Bond (Protein Donor)	false
O8A	N	SER- 85	3.39	142.67	H-Bond (Protein Donor)	false
O8A	OG	SER- 85	2.59	153	H-Bond (Protein Donor)	false
CDP	CG1	VAL- 107	4.42	0	Hydrophobic	false
CEP	CG2	VAL- 107	3.96	0	Hydrophobic	false
CDP	CD2	LEU- 109	3.82	0	Hydrophobic	false
CCP	CG	PRO- 114	4.18	0	Hydrophobic	false
CDP	CG	PRO- 114	3.72	0	Hydrophobic	false
O5P	O	HOH- 1007	2.93	179.97	H-Bond (Protein Donor)	false