scPDB - 4ure entry

Protein Data Bank Entry:

PDB ID : 4ure

Resolution :1.400 Å

Experimental Method : X-ray

Deposition Date : 2014-06-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cyclohexanol dehydrogenase
ID:	Q5P8S7_AROAE
AC:	Q5P8S7
Organism:	Aromatoleum aromaticum
Reign:	Bacteria
TaxID:	76114
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	100 %

Ligand binding site composition:

B-Factor:	17.625
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.432	1063.125

% Hydrophobic	% Polar
56.19	43.81
According to VolSite

Ligand :

HET Code:	1PS
Formula:	C8H11NO3S
Molecular weight:	201.243 g/mol
DrugBank ID:	-
Buried Surface Area:	61.3 %
Polar Surface area:	69.45 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
Rings:	1
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
16.2698	11.6856	44.4273

Binding mode :

What is Poseview ?

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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
C7	CD1	ILE- 17	3.84	0	Hydrophobic	false
C4	CD1	ILE- 17	4.05	0	Hydrophobic	false
O3	N	ILE- 17	2.88	162.2	H-Bond (Protein Donor)	false
O2	N	GLY- 18	3.09	160.15	H-Bond (Protein Donor)	false
O2	ND2	ASN- 89	2.74	156.9	H-Bond (Protein Donor)	false
C8	CG2	ILE- 92	3.91	0	Hydrophobic	false
C2	CG2	ILE- 140	4.41	0	Hydrophobic	false
C2	CB	SER- 142	3.99	0	Hydrophobic	false
C2	CG	PRO- 185	3.92	0	Hydrophobic	false
C5	CB	PRO- 185	3.43	0	Hydrophobic	false
C4	CG1	ILE- 188	4.39	0	Hydrophobic	false