scPDB - 3qri entry

Protein Data Bank Entry:

PDB ID : 3qri

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2011-02-18

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:	31.608
Number of residues:	46
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.932	340.875

% Hydrophobic	% Polar
64.36	35.64
According to VolSite

Ligand :

HET Code:	919
Formula:	C30H28FN7O3
Molecular weight:	553.587 g/mol
DrugBank ID:	DB13005
Buried Surface Area:	66.49 %
Polar Surface area:	123.05 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	5
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
27.314	12.8754	30.116

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
C25	CD1	LEU- 248	4.08	0	Hydrophobic	false
C25	CG1	VAL- 256	4	0	Hydrophobic	false
C36	CG1	VAL- 256	4.24	0	Hydrophobic	false
C26	CB	ALA- 269	3.32	0	Hydrophobic	false
C37	CB	LYS- 271	4.21	0	Hydrophobic	false
F68	CD	LYS- 271	3.47	0	Hydrophobic	false
C3	CB	GLU- 286	3.45	0	Hydrophobic	false
C2	CG	GLU- 286	3.66	0	Hydrophobic	false
N56	OE2	GLU- 286	3.02	141.6	H-Bond (Ligand Donor)	false
N60	OE2	GLU- 286	2.72	161.74	H-Bond (Ligand Donor)	false
C2	CG1	VAL- 289	4.16	0	Hydrophobic	false
F68	SD	MET- 290	4.18	0	Hydrophobic	false
C81	CG1	ILE- 293	4.09	0	Hydrophobic	false
C81	CD2	LEU- 298	4.27	0	Hydrophobic	false
C83	CD2	LEU- 298	4.04	0	Hydrophobic	false
F68	CG2	ILE- 313	3.61	0	Hydrophobic	false
C38	CG2	THR- 315	4.04	0	Hydrophobic	false
N23	N	MET- 318	3.11	160.55	H-Bond (Protein Donor)	false
N74	O	MET- 318	2.74	135.27	H-Bond (Ligand Donor)	false
C81	CD2	LEU- 354	4.27	0	Hydrophobic	false
C85	CE2	PHE- 359	3.5	0	Hydrophobic	false
C25	CD2	LEU- 370	4.45	0	Hydrophobic	false
C35	CD1	LEU- 370	4.16	0	Hydrophobic	false
C27	CD1	LEU- 370	3.83	0	Hydrophobic	false
C83	CG1	VAL- 379	4.31	0	Hydrophobic	false
C34	CB	ALA- 380	3.94	0	Hydrophobic	false
O63	N	ASP- 381	3.22	174.57	H-Bond (Protein Donor)	false
C6	CB	ASP- 381	3.84	0	Hydrophobic	false
C83	CB	ASP- 381	4.27	0	Hydrophobic	false
C35	CE2	PHE- 382	3.29	0	Hydrophobic	false