scPDB - 4k6z entry

Protein Data Bank Entry:

PDB ID : 4k6z

Resolution :2.730 Å

Experimental Method : X-ray

Deposition Date : 2013-04-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.700	8.700	8.700	0.000	8.700	1

List of CHEMBLId :

CHEMBL2436944

Binding Site :

Uniprot Annotation

Name:	Tyrosine-protein kinase JAK1
ID:	JAK1_HUMAN
AC:	P23458
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	37.581
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.306	357.750

% Hydrophobic	% Polar
46.23	53.77
According to VolSite

Ligand :

HET Code:	1Q3
Formula:	C16H15N7O
Molecular weight:	321.337 g/mol
DrugBank ID:	-
Buried Surface Area:	74.89 %
Polar Surface area:	119.7 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
25.6194	3.59746	1.58967

Binding mode :

What is Poseview ?

2D View
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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
C8	CG1	VAL- 889	3.62	0	Hydrophobic	false
C21	CG2	VAL- 889	3.6	0	Hydrophobic	false
N3	O	GLU- 957	2.95	164.73	H-Bond (Ligand Donor)	false
O6	N	LEU- 959	3.02	172.61	H-Bond (Protein Donor)	false
N17	OE2	GLU- 966	2.84	155.8	H-Bond (Ligand Donor)	false
C8	CD1	LEU- 1010	3.78	0	Hydrophobic	false
C24	CB	ASP- 1021	3.41	0	Hydrophobic	false