scPDB - 1t48 entry

Protein Data Bank Entry:

PDB ID : 1t48

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2004-04-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

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:	69.838
Number of residues:	23
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.423	300.375

% Hydrophobic	% Polar
68.54	31.46
According to VolSite

Ligand :

HET Code:	BB3
Formula:	C19H16Br2NO5S
Molecular weight:	530.207 g/mol
DrugBank ID:	DB04142
Buried Surface Area:	57.23 %
Polar Surface area:	99.03 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	3
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
54.9798	30.9645	22.7404

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
C1	CB	ALA- 189	3.83	0	Hydrophobic	false
C17	CB	LEU- 192	4.23	0	Hydrophobic	false
C5	CB	LEU- 192	4.23	0	Hydrophobic	false
C3	CD1	LEU- 192	3.87	0	Hydrophobic	false
O19	ND2	ASN- 193	2.91	167.63	H-Bond (Protein Donor)	false
BR21	CD2	PHE- 196	4.04	0	Hydrophobic	false
C17	CD1	PHE- 196	3.51	0	Hydrophobic	false
C18	CZ	PHE- 196	3.59	0	Hydrophobic	false
C13	CB	PHE- 196	3.48	0	Hydrophobic	false
C12	CB	PHE- 196	3.7	0	Hydrophobic	false
BR22	CG	GLU- 200	4.29	0	Hydrophobic	false
BR21	CE2	PHE- 280	3.81	0	Hydrophobic	false
C5	CB	PHE- 280	4.47	0	Hydrophobic	false
C3	CB	PHE- 280	3.8	0	Hydrophobic	false
C01	CD1	PHE- 280	3.68	0	Hydrophobic	false
C5	CD1	PHE- 280	3.39	0	Hydrophobic	false
C18	CD2	PHE- 280	3.8	0	Hydrophobic	false
C18	CG1	ILE- 281	4.09	0	Hydrophobic	false
C6	CB	TRP- 291	3.84	0	Hydrophobic	false
C6	CD2	TRP- 291	3.5	0	Hydrophobic	false
C13	CB	LYS- 292	4.46	0	Hydrophobic	false
BR21	CD	LYS- 292	3.91	0	Hydrophobic	false
C15	CD	LYS- 292	3.83	0	Hydrophobic	false