scPDB - 1n8w entry

Protein Data Bank Entry:

PDB ID : 1n8w

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2002-11-21

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_MYCTO
AC:	P9WK16
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83331
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	98 %
B	2 %

Ligand binding site composition:

B-Factor:	23.366
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
1.170	513.000

% Hydrophobic	% Polar
53.95	46.05
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	55.09 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
14.841	33.7325	78.1714

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
N6A	O	VAL- 118	3.48	136.77	H-Bond (Ligand Donor)	false
S1P	CG1	VAL- 118	4.3	0	Hydrophobic	false
O7A	CZ	ARG- 125	3.64	0	Ionic (Protein Cationic)	false
O9A	CZ	ARG- 125	2.61	0	Ionic (Protein Cationic)	false
C2B	CE2	PHE- 126	3.27	0	Hydrophobic	false
CDP	CE1	PHE- 126	3.53	0	Hydrophobic	false
O8A	ND2	ASN- 129	2.87	145.51	H-Bond (Protein Donor)	false
O9A	ND2	ASN- 129	3.2	120.39	H-Bond (Protein Donor)	false
C2P	CB	SER- 275	4.43	0	Hydrophobic	false
O8A	CZ	ARG- 312	3.19	0	Ionic (Protein Cationic)	false
O9A	NH1	ARG- 312	3.29	165.47	H-Bond (Protein Donor)	false
S1P	CZ3	TRP- 541	4.36	0	Hydrophobic	false
N6A	O	PRO- 543	2.7	126.18	H-Bond (Ligand Donor)	false
C1B	CG	PRO- 545	4.47	0	Hydrophobic	false
CEP	SG	CYS- 619	3.71	0	Hydrophobic	false
C6P	SG	CYS- 619	4.03	0	Hydrophobic	false
O4A	NZ	LYS- 621	3.07	0	Ionic (Protein Cationic)	false
O5A	NZ	LYS- 621	3.74	0	Ionic (Protein Cationic)	false
CCP	CG	LYS- 621	4.12	0	Hydrophobic	false
C6P	SD	MET- 631	4.05	0	Hydrophobic	false
C2P	CE	MET- 631	3.51	0	Hydrophobic	false
C2P	CB	ASP- 633	4.49	0	Hydrophobic	false