scPDB - 4c62 entry

Protein Data Bank Entry:

PDB ID : 4c62

Resolution :2.750 Å

Experimental Method : X-ray

Deposition Date : 2013-09-17

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 JAK2
ID:	JAK2_HUMAN
AC:	O60674
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:	38.163
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.237	502.875

% Hydrophobic	% Polar
53.02	46.98
According to VolSite

Ligand :

HET Code:	XWW
Formula:	C17H21FN10O
Molecular weight:	400.413 g/mol
DrugBank ID:	-
Buried Surface Area:	58.27 %
Polar Surface area:	118.8 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
14.7586	3.54328	41.1456

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
C10	CD2	LEU- 855	4.27	0	Hydrophobic	false
C13	CD2	LEU- 855	4.42	0	Hydrophobic	false
C2	CB	LEU- 855	3.91	0	Hydrophobic	false
C1	CB	VAL- 863	3.82	0	Hydrophobic	false
C2	CG1	VAL- 863	4.35	0	Hydrophobic	false
C17	CB	ALA- 880	3.8	0	Hydrophobic	false
C17	CE	MET- 929	3.58	0	Hydrophobic	false
C10	CZ	TYR- 931	4.26	0	Hydrophobic	false
N8	O	LEU- 932	3.08	141.42	H-Bond (Ligand Donor)	false
N10	N	LEU- 932	2.78	173.87	H-Bond (Protein Donor)	false
F1	CB	ASN- 981	4.17	0	Hydrophobic	false
C5	CD2	LEU- 983	3.47	0	Hydrophobic	false
F1	CG	LEU- 983	3.75	0	Hydrophobic	false
C17	CD1	LEU- 983	3.77	0	Hydrophobic	false
F1	CB	ASP- 994	4.08	0	Hydrophobic	false