scPDB - 4bbe entry

Protein Data Bank Entry:

PDB ID : 4bbe

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2012-09-21

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	7 %
B	93 %

Ligand binding site composition:

B-Factor:	28.642
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.001	1525.500

% Hydrophobic	% Polar
48.89	51.11
According to VolSite

Ligand :

HET Code:	3O4
Formula:	C22H23N5O2
Molecular weight:	389.450 g/mol
DrugBank ID:	-
Buried Surface Area:	50.6 %
Polar Surface area:	79.38 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
2.71459	-28.9164	5.17724

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
C2	CD1	LEU- 855	4.43	0	Hydrophobic	false
C3	CB	LEU- 855	4.35	0	Hydrophobic	false
C6	CD2	LEU- 855	3.82	0	Hydrophobic	false
C5	CD2	LEU- 855	3.85	0	Hydrophobic	false
C19	CB	PHE- 860	4.35	0	Hydrophobic	false
C26	CB	VAL- 863	3.76	0	Hydrophobic	false
C90	CG2	VAL- 863	3.53	0	Hydrophobic	false
C13	CG1	VAL- 863	3.74	0	Hydrophobic	false
C11	CB	ALA- 880	4.05	0	Hydrophobic	false
C17	CE	MET- 929	4.11	0	Hydrophobic	false
C11	CE	MET- 929	4.37	0	Hydrophobic	false
N15	N	LEU- 932	3.04	170.84	H-Bond (Protein Donor)	false
N7	O	LEU- 932	2.69	132.52	H-Bond (Ligand Donor)	false
C17	CD1	LEU- 983	4.24	0	Hydrophobic	false
C11	CD1	LEU- 983	3.62	0	Hydrophobic	false
C2	CD2	LEU- 983	4.35	0	Hydrophobic	false
C16	CD2	LEU- 983	3.98	0	Hydrophobic	false