scPDB - 4aqc entry

Protein Data Bank Entry:

PDB ID : 4aqc

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2012-04-16

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 JAK2
ID:	JAK2_HUMAN
AC:	O60674
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	39.966
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.125	955.125

% Hydrophobic	% Polar
47.35	52.65
According to VolSite

Ligand :

HET Code:	88A
Formula:	C23H23N5O3S
Molecular weight:	449.525 g/mol
DrugBank ID:	-
Buried Surface Area:	53.08 %
Polar Surface area:	97.21 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
76.3	111.023	21.233

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
C19	CB	LEU- 855	4.3	0	Hydrophobic	false
C13	CB	LEU- 855	3.86	0	Hydrophobic	false
C10	CD2	LEU- 855	3.91	0	Hydrophobic	false
C20	CB	VAL- 863	3.93	0	Hydrophobic	false
C19	CG1	VAL- 863	3.72	0	Hydrophobic	false
C23	CG2	VAL- 863	3.98	0	Hydrophobic	false
N2	N	LEU- 932	3.17	168.41	H-Bond (Protein Donor)	false
N4	O	LEU- 932	2.85	156.75	H-Bond (Ligand Donor)	false
C18	CD2	LEU- 983	4.4	0	Hydrophobic	false
C22	CB	ASP- 994	4.13	0	Hydrophobic	false