scPDB - 2qbr entry

Protein Data Bank Entry:

PDB ID : 2qbr

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2007-06-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.330	6.330	6.330	0.000	6.330	1

List of CHEMBLId :

CHEMBL243731

Binding Site :

Uniprot Annotation

Name:	Tyrosine-protein phosphatase non-receptor type 1
ID:	PTN1_HUMAN
AC:	P18031
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.1.3.48

Chains:

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

Ligand binding site composition:

B-Factor:	44.526
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.239	283.500

% Hydrophobic	% Polar
53.57	46.43
According to VolSite

Ligand :

HET Code:	910
Formula:	C20H14BrNO5S
Molecular weight:	460.298 g/mol
DrugBank ID:	DB07289
Buried Surface Area:	62.91 %
Polar Surface area:	129.76 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
47.1637	12.4081	2.40982

Binding mode :

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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
C14	CB	TYR- 46	4.2	0	Hydrophobic	false
C34	CB	ASP- 48	4.39	0	Hydrophobic	false
C12	CB	ASP- 48	3.97	0	Hydrophobic	false
C14	CG2	VAL- 49	4.06	0	Hydrophobic	false
C13	CG2	VAL- 49	3.95	0	Hydrophobic	false
C34	CG2	VAL- 49	4.08	0	Hydrophobic	false
O7	NZ	LYS- 120	2.94	168.41	H-Bond (Protein Donor)	false
O7	NZ	LYS- 120	2.94	0	Ionic (Protein Cationic)	false
O8	NZ	LYS- 120	3.01	0	Ionic (Protein Cationic)	false
BR19	CE1	PHE- 182	4.4	0	Hydrophobic	false
C21	CE1	PHE- 182	3.88	0	Hydrophobic	false
O26	N	PHE- 182	2.8	150.55	H-Bond (Protein Donor)	false
BR19	CB	ALA- 217	3.98	0	Hydrophobic	false
BR19	CG1	ILE- 219	3.51	0	Hydrophobic	false
C35	CD1	ILE- 219	4.09	0	Hydrophobic	false
O25	N	ARG- 221	3.06	160.78	H-Bond (Protein Donor)	false
O25	NE	ARG- 221	3.1	146.89	H-Bond (Protein Donor)	false
O25	CZ	ARG- 221	3.97	0	Ionic (Protein Cationic)	false
C35	SD	MET- 258	3.66	0	Hydrophobic	false
BR19	CB	GLN- 262	4.34	0	Hydrophobic	false
O26	NE2	GLN- 266	3.05	141.51	H-Bond (Protein Donor)	false
O25	O	HOH- 922	3	179.98	H-Bond (Protein Donor)	false