scPDB - 1cqs entry

Protein Data Bank Entry:

PDB ID : 1cqs

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 1999-08-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Steroid Delta-isomerase
ID:	SDIS_PSEPU
AC:	P07445
Organism:	Pseudomonas putida
Reign:	Bacteria
TaxID:	303
EC Number:	5.3.3.1

Chains:

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

Ligand binding site composition:

B-Factor:	21.097
Number of residues:	24
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.395	371.250

% Hydrophobic	% Polar
70.91	29.09
According to VolSite

Ligand :

HET Code:	EQU
Formula:	C18H18O2
Molecular weight:	266.334 g/mol
DrugBank ID:	DB03515
Buried Surface Area:	61.54 %
Polar Surface area:	37.29 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	1
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	0

Mass center Coordinates

X	Y	Z
13.4071	-46.2775	-14.2719

Binding mode :

What is Poseview ?

2D View
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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
C6	CG1	VAL- 220	3.99	0	Hydrophobic	false
C27	CZ	PHE- 256	4.17	0	Hydrophobic	false
C5	CD2	LEU- 261	4.49	0	Hydrophobic	false
C19	CD1	LEU- 261	4.31	0	Hydrophobic	false
C18	CG2	VAL- 266	4.39	0	Hydrophobic	false
C19	CG1	VAL- 266	4.46	0	Hydrophobic	false
C4	CG2	VAL- 288	4.32	0	Hydrophobic	false
C19	CG1	VAL- 288	4.26	0	Hydrophobic	false
C25	CE	MET- 290	3.47	0	Hydrophobic	false
C11	CD1	LEU- 299	3.81	0	Hydrophobic	false
C24	CD1	LEU- 299	4.2	0	Hydrophobic	false
C10	CG2	VAL- 301	4.46	0	Hydrophobic	false
O1	OE1	GLU- 303	3.23	137.11	H-Bond (Ligand Donor)	false
C24	CH2	TRP- 320	4.18	0	Hydrophobic	false