scPDB - 1qcf entry

Protein Data Bank Entry:

PDB ID : 1qcf

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 1999-05-04

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 HCK
ID:	HCK_HUMAN
AC:	P08631
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:	20.973
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.816	816.750

% Hydrophobic	% Polar
49.59	50.41
According to VolSite

Ligand :

HET Code:	PP1
Formula:	C16H19N5
Molecular weight:	281.356 g/mol
DrugBank ID:	DB01809
Buried Surface Area:	64.73 %
Polar Surface area:	69.62 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
24.9403	30.2216	40.2488

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
C37	CB	LEU- 273	3.88	0	Hydrophobic	false
C5	CG1	VAL- 281	3.96	0	Hydrophobic	false
C29	CG2	VAL- 281	4.43	0	Hydrophobic	false
C37	CB	VAL- 281	4.23	0	Hydrophobic	false
C12	CG1	VAL- 281	4.07	0	Hydrophobic	false
C5	CB	ALA- 293	4.33	0	Hydrophobic	false
C12	CB	ALA- 293	4.34	0	Hydrophobic	false
C24	CD	LYS- 295	4.27	0	Hydrophobic	false
C13	CB	LYS- 295	3.72	0	Hydrophobic	false
C24	CG2	ILE- 336	3.66	0	Hydrophobic	false
C13	CG2	THR- 338	3.56	0	Hydrophobic	false
N10	O	GLU- 339	3.01	160.29	H-Bond (Ligand Donor)	false
N7	N	MET- 341	3.02	169.48	H-Bond (Protein Donor)	false
C33	CB	SER- 345	4	0	Hydrophobic	false
C5	CD1	LEU- 393	3.66	0	Hydrophobic	false
C33	CD2	LEU- 393	4.02	0	Hydrophobic	false
C11	CD1	LEU- 393	4.19	0	Hydrophobic	false
C16	CB	ALA- 403	3.95	0	Hydrophobic	false