scPDB - 2g2h entry

Protein Data Bank Entry:

PDB ID : 2g2h

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2006-02-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tyrosine-protein kinase ABL1
ID:	ABL1_HUMAN
AC:	P00519
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.2

Chains:

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

Ligand binding site composition:

B-Factor:	18.016
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.223	661.500

% Hydrophobic	% Polar
61.22	38.78
According to VolSite

Ligand :

HET Code:	P16
Formula:	C21H16Cl2N4O2
Molecular weight:	427.283 g/mol
DrugBank ID:	DB08339
Buried Surface Area:	68.79 %
Polar Surface area:	78.35 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-36.533	14.2394	-24.6261

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
C5	CD2	LEU- 267	4.19	0	Hydrophobic	false
C20	CD1	TYR- 272	3.56	0	Hydrophobic	false
C20	CG1	VAL- 275	3.9	0	Hydrophobic	false
CL29	CG1	VAL- 275	3.92	0	Hydrophobic	false
C13	CB	ALA- 288	3.5	0	Hydrophobic	false
CL29	CB	ALA- 288	3.88	0	Hydrophobic	false
C25	CD	LYS- 290	4.49	0	Hydrophobic	false
CL29	CB	LYS- 290	3.38	0	Hydrophobic	false
C24	CB	LYS- 290	3.62	0	Hydrophobic	false
C25	CE	MET- 309	3.47	0	Hydrophobic	false
C27	CG1	VAL- 318	4.47	0	Hydrophobic	false
CL28	CG2	VAL- 318	4.1	0	Hydrophobic	false
C24	CG2	ILE- 332	3.5	0	Hydrophobic	false
CL29	CG2	THR- 334	4.39	0	Hydrophobic	false
C24	CG2	THR- 334	3.63	0	Hydrophobic	false
N9	O	MET- 337	2.74	157.24	H-Bond (Ligand Donor)	false
N11	N	MET- 337	2.81	169.6	H-Bond (Protein Donor)	false
C6	CD2	LEU- 389	4.49	0	Hydrophobic	false
C13	CD1	LEU- 389	3.48	0	Hydrophobic	false
CL28	CD1	LEU- 389	4.46	0	Hydrophobic	false
CL28	CB	ALA- 399	3.22	0	Hydrophobic	false
C26	CB	PHE- 401	3.6	0	Hydrophobic	false