scPDB - 2bjf entry

Protein Data Bank Entry:

PDB ID : 2bjf

Resolution :1.670 Å

Experimental Method : X-ray

Deposition Date : 2005-02-02

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:	14.236
Number of residues:	34
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.182	796.500

% Hydrophobic	% Polar
43.64	56.36
According to VolSite

Ligand :

HET Code:	DXC
Formula:	C24H39O4
Molecular weight:	391.564 g/mol
DrugBank ID:	DB03619
Buried Surface Area:	62.82 %
Polar Surface area:	80.59 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
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
35.7996	1.85514	24.2125

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
C21	CE	MET- 20	3.68	0	Hydrophobic	false
C20	CD1	PHE- 26	4.21	0	Hydrophobic	false
C24	CZ	PHE- 26	3.69	0	Hydrophobic	false
C13	CB	PHE- 26	4.03	0	Hydrophobic	false
C18	CG2	THR- 59	4.32	0	Hydrophobic	false
C5	CE1	PHE- 61	4.28	0	Hydrophobic	false
C18	CD1	PHE- 61	3.68	0	Hydrophobic	false
C9	CG2	THR- 66	4.28	0	Hydrophobic	false
C18	CG2	THR- 66	4.04	0	Hydrophobic	false
C20	CG2	THR- 66	4.18	0	Hydrophobic	false
C19	CB	ALA- 68	3.81	0	Hydrophobic	false
C8	CB	TYR- 103	4.15	0	Hydrophobic	false
C7	CG2	ILE- 133	3.7	0	Hydrophobic	false
C1	CG2	ILE- 137	3.53	0	Hydrophobic	false
O2	O	PRO- 138	3.42	171.61	H-Bond (Ligand Donor)	false
C22	CG2	THR- 140	4.17	0	Hydrophobic	false
C11	CB	THR- 140	4.26	0	Hydrophobic	false
C16	CD1	LEU- 142	3.67	0	Hydrophobic	false
C22	CD2	LEU- 142	3.96	0	Hydrophobic	false