scPDB - 3r6c entry

Protein Data Bank Entry:

PDB ID : 3r6c

Resolution :1.830 Å

Experimental Method : X-ray

Deposition Date : 2011-03-21

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	100 %

Ligand binding site composition:

B-Factor:	19.736
Number of residues:	34
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.720	877.500

% Hydrophobic	% Polar
40.38	59.62
According to VolSite

Ligand :

HET Code:	17N
Formula:	C18H10O7
Molecular weight:	338.268 g/mol
DrugBank ID:	-
Buried Surface Area:	56.41 %
Polar Surface area:	107.95 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	0
Rings:	4
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
6.6986	-6.3602	28.9708

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
CAK	CE	MET- 86	3.56	0	Hydrophobic	false
CAP	CE	MET- 86	3.96	0	Hydrophobic	false
CAK	CB	ALA- 179	3.8	0	Hydrophobic	false
CAH	CB	ALA- 179	4.05	0	Hydrophobic	false
CAT	CB	ALA- 179	3.89	0	Hydrophobic	false
CAA	CG	PRO- 180	4.4	0	Hydrophobic	false
CAF	CB	PRO- 180	3.78	0	Hydrophobic	false
CAH	CG	PRO- 180	4.4	0	Hydrophobic	false
CAG	CG	PRO- 180	3.44	0	Hydrophobic	false
CAK	CB	HIS- 183	3.99	0	Hydrophobic	false
CAH	CB	HIS- 183	3.94	0	Hydrophobic	false
OAD	OH	TYR- 186	3.29	140.78	H-Bond (Protein Donor)	false
CAH	CB	TYR- 186	4.08	0	Hydrophobic	false
CAX	CD2	TYR- 186	3.23	0	Hydrophobic	false
CAA	CB	ALA- 190	4.34	0	Hydrophobic	false
CAJ	CB	ALA- 190	3.46	0	Hydrophobic	false
CAJ	CB	ALA- 190	3.46	0	Hydrophobic	false
OAB	CZ	ARG- 193	3.84	0	Ionic (Protein Cationic)	false
OAC	CZ	ARG- 193	3.72	0	Ionic (Protein Cationic)	false
OAD	CZ	ARG- 193	3.49	0	Ionic (Protein Cationic)	false
OAB	NH1	ARG- 193	2.92	157.17	H-Bond (Protein Donor)	false
OAD	NE	ARG- 193	2.79	150.08	H-Bond (Protein Donor)	false
OAD	NH1	ARG- 193	3.36	127.64	H-Bond (Protein Donor)	false
CAK	CB	THR- 209	4.44	0	Hydrophobic	false