scPDB - 3saz entry

Protein Data Bank Entry:

PDB ID : 3saz

Resolution :2.040 Å

Experimental Method : X-ray

Deposition Date : 2011-06-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Malate synthase G
ID:	MASZ_MYCTU
AC:	P9WK17
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	24.854
Number of residues:	38
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
1.310	644.625

% Hydrophobic	% Polar
63.87	36.13
According to VolSite

Ligand :

HET Code:	043
Formula:	C10H6BrO4
Molecular weight:	270.056 g/mol
DrugBank ID:	-
Buried Surface Area:	71.09 %
Polar Surface area:	74.27 Å2

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

Mass center Coordinates

X	Y	Z
35.0045	77.2591	62.5297

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
BR14	CB	SER- 275	4.26	0	Hydrophobic	false
O05	NH1	ARG- 339	3.19	152.06	H-Bond (Protein Donor)	false
O08	NH2	ARG- 339	2.94	160.17	H-Bond (Protein Donor)	false
O08	NH1	ARG- 339	3.29	139.01	H-Bond (Protein Donor)	false
O03	N	LEU- 461	2.86	151.77	H-Bond (Protein Donor)	false
C10	CD1	LEU- 461	3.67	0	Hydrophobic	false
O01	N	ASP- 462	2.74	159.35	H-Bond (Protein Donor)	false
C09	CB	MET- 515	4.41	0	Hydrophobic	false
C11	CG	MET- 515	3.91	0	Hydrophobic	false
C13	CE	MET- 515	3.83	0	Hydrophobic	false
C11	CG2	THR- 517	4.13	0	Hydrophobic	false
BR14	CG	MET- 631	4.05	0	Hydrophobic	false
C12	CG	MET- 631	3.59	0	Hydrophobic	false
C12	CB	ASP- 633	4.17	0	Hydrophobic	false
O01	MG	MG- 802	2.34	0	Metal Acceptor	false
O05	MG	MG- 802	2.31	0	Metal Acceptor	false
O08	O	HOH- 1328	2.95	139.74	H-Bond (Protein Donor)	false