scPDB - 3qqs entry

Protein Data Bank Entry:

PDB ID : 3qqs

Resolution :1.970 Å

Experimental Method : X-ray

Deposition Date : 2011-02-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Anthranilate phosphoribosyltransferase
ID:	TRPD_MYCTU
AC:	P9WFX5
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	92 %
D	8 %

Ligand binding site composition:

B-Factor:	23.334
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.590	1876.500

% Hydrophobic	% Polar
42.81	57.19
According to VolSite

Ligand :

HET Code:	17C
Formula:	C14H9NO4
Molecular weight:	255.226 g/mol
DrugBank ID:	-
Buried Surface Area:	63.19 %
Polar Surface area:	92.29 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
30.8106	-6.82732	28.6846

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
CAH	CE	MET- 86	3.59	0	Hydrophobic	false
OAA	ND2	ASN- 138	2.74	145	H-Bond (Protein Donor)	false
CAJ	CB	ALA- 179	3.72	0	Hydrophobic	false
CAR	CG	PRO- 180	3.69	0	Hydrophobic	false
CAK	CB	PRO- 180	3.88	0	Hydrophobic	false
CAF	CB	HIS- 183	4	0	Hydrophobic	false
CAI	CB	TYR- 186	4.1	0	Hydrophobic	false
CAK	CG	ARG- 187	4.47	0	Hydrophobic	false
CAG	CB	ARG- 187	3.8	0	Hydrophobic	false
CAP	CB	ALA- 190	3.47	0	Hydrophobic	false
CAR	CB	ALA- 190	3.48	0	Hydrophobic	false
CAQ	CB	ALA- 190	4.22	0	Hydrophobic	false
OAB	NE	ARG- 193	2.67	134.27	H-Bond (Protein Donor)	false
OAD	NH2	ARG- 193	2.68	137.47	H-Bond (Protein Donor)	false
OAB	CZ	ARG- 193	3.42	0	Ionic (Protein Cationic)	false
OAD	CZ	ARG- 193	3.48	0	Ionic (Protein Cationic)	false
OAC	CZ	ARG- 194	3.73	0	Ionic (Protein Cationic)	false
OAC	NH1	ARG- 194	2.55	124.23	H-Bond (Protein Donor)	false