scPDB - 2rlc entry

Protein Data Bank Entry:

PDB ID : 2rlc

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2007-10-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Choloylglycine hydrolase
ID:	CBH_CLOPE
AC:	P54965
Organism:	Clostridium perfringens
Reign:	Bacteria
TaxID:	195102
EC Number:	3.5.1.24

Chains:

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

Ligand binding site composition:

B-Factor:	17.552
Number of residues:	34
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.176	560.250

% Hydrophobic	% Polar
45.78	54.22
According to VolSite

Ligand :

HET Code:	CHD
Formula:	C24H39O5
Molecular weight:	407.563 g/mol
DrugBank ID:	DB02659
Buried Surface Area:	63.7 %
Polar Surface area:	100.82 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	4
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
39.545	4.90528	19.5292

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
O26	CZ	ARG- 18	3.92	0	Ionic (Protein Cationic)	false
C21	CE	MET- 20	3.77	0	Hydrophobic	false
C18	CD2	PHE- 26	4.4	0	Hydrophobic	false
C21	CE1	PHE- 26	3.67	0	Hydrophobic	false
C12	CB	PHE- 26	3.94	0	Hydrophobic	false
C11	CG2	THR- 59	4.24	0	Hydrophobic	false
C19	CG2	THR- 59	4.05	0	Hydrophobic	false
C1	CE1	PHE- 61	4	0	Hydrophobic	false
C19	CD1	PHE- 61	3.7	0	Hydrophobic	false
C8	CG2	THR- 66	4.33	0	Hydrophobic	false
C18	CG2	THR- 66	4.14	0	Hydrophobic	false
C19	CG2	THR- 66	3.73	0	Hydrophobic	false
C20	CB	ALA- 68	3.85	0	Hydrophobic	false
C7	CB	TYR- 103	4.14	0	Hydrophobic	false
C19	CD1	ILE- 133	4.42	0	Hydrophobic	false
C6	CG2	ILE- 133	3.77	0	Hydrophobic	false
C3	CG2	ILE- 137	3.47	0	Hydrophobic	false
O7	N	THR- 140	3.37	157.94	H-Bond (Protein Donor)	false
O7	OG1	THR- 140	3.06	161.78	H-Bond (Protein Donor)	false
C23	CG2	THR- 140	4.4	0	Hydrophobic	false
C15	CB	THR- 140	4.25	0	Hydrophobic	false
C16	CD1	LEU- 142	3.71	0	Hydrophobic	false
C23	CD2	LEU- 142	3.68	0	Hydrophobic	false