scPDB - 2zjf entry

Protein Data Bank Entry:

PDB ID : 2zjf

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2008-03-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Epoxide hydrolase B
ID:	P95276_MYCTO
AC:	P95276
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83331
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	34.244
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.154	246.375

% Hydrophobic	% Polar
67.12	32.88
According to VolSite

Ligand :

HET Code:	BSU
Formula:	C13H12N2O
Molecular weight:	212.247 g/mol
DrugBank ID:	DB07496
Buried Surface Area:	76.33 %
Polar Surface area:	41.13 Å2

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

Mass center Coordinates

X	Y	Z
-4.10013	1.10269	19.861

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
N7	OD1	ASP- 104	2.93	150.35	H-Bond (Ligand Donor)	false
N9	OD1	ASP- 104	2.99	148.7	H-Bond (Ligand Donor)	false
C12	CB	TRP- 105	4.2	0	Hydrophobic	false
C13	CG	PRO- 108	3.87	0	Hydrophobic	false
C12	CG2	VAL- 129	4.22	0	Hydrophobic	false
C14	CG1	VAL- 136	3.71	0	Hydrophobic	false
C16	CD1	ILE- 137	3.69	0	Hydrophobic	false
C15	CG2	ILE- 137	3.53	0	Hydrophobic	false
C12	CD1	ILE- 137	4.42	0	Hydrophobic	false
C14	CB	ILE- 137	3.56	0	Hydrophobic	false
C3	CD2	LEU- 189	4.45	0	Hydrophobic	false
C2	CD1	LEU- 189	3.64	0	Hydrophobic	false
C3	CG2	VAL- 193	3.88	0	Hydrophobic	false
C2	CG1	VAL- 193	3.83	0	Hydrophobic	false
C1	CD1	LEU- 226	3.82	0	Hydrophobic	false
O11	OH	TYR- 272	3.2	164.05	H-Bond (Protein Donor)	false
C15	CD1	ILE- 275	4.14	0	Hydrophobic	false