scPDB - 3ugc entry

Protein Data Bank Entry:

PDB ID : 3ugc

Resolution :1.340 Å

Experimental Method : X-ray

Deposition Date : 2011-11-02

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:	15.030
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.680	492.750

% Hydrophobic	% Polar
52.05	47.95
According to VolSite

Ligand :

HET Code:	046
Formula:	C28H31F3N7O3
Molecular weight:	570.586 g/mol
DrugBank ID:	-
Buried Surface Area:	69.72 %
Polar Surface area:	104.13 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
19.9856	-18.0758	-17.8632

Binding mode :

What is Poseview ?

2D View
3D View

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
C41	CD1	LEU- 855	3.99	0	Hydrophobic	false
C47	CD2	LEU- 855	3.99	0	Hydrophobic	false
C31	CG1	VAL- 863	4.31	0	Hydrophobic	false
C32	CG2	VAL- 863	3.9	0	Hydrophobic	false
C41	CB	ALA- 880	4.29	0	Hydrophobic	false
C22	CD	LYS- 882	3.76	0	Hydrophobic	false
C9	CG	GLU- 898	3.81	0	Hydrophobic	false
N14	OE2	GLU- 898	2.92	144.42	H-Bond (Ligand Donor)	false
C6	CG2	ILE- 901	4.17	0	Hydrophobic	false
C12	CD2	LEU- 902	3.69	0	Hydrophobic	false
C2	CD1	LEU- 905	4.29	0	Hydrophobic	false
F4	CG2	ILE- 910	3.47	0	Hydrophobic	false
F4	CG2	VAL- 911	3.62	0	Hydrophobic	false
C12	CG2	VAL- 911	4.06	0	Hydrophobic	false
C22	CD2	LEU- 927	3.64	0	Hydrophobic	false
C22	CG	MET- 929	3.68	0	Hydrophobic	false
C47	CE1	TYR- 931	3.81	0	Hydrophobic	false
N39	N	LEU- 932	2.95	162.84	H-Bond (Protein Donor)	false
N43	O	LEU- 932	2.81	149.13	H-Bond (Ligand Donor)	false
F3	CD1	LEU- 967	3.56	0	Hydrophobic	false
N61	O	ILE- 973	2.8	129.09	H-Bond (Ligand Donor)	false
N61	O	HIS- 974	3	127.34	H-Bond (Ligand Donor)	false
C27	CD1	LEU- 983	4.33	0	Hydrophobic	false
C29	CD2	LEU- 983	4	0	Hydrophobic	false
C41	CD2	LEU- 983	3.65	0	Hydrophobic	false
F1	CG2	ILE- 992	3.73	0	Hydrophobic	false
F1	CB	ASP- 994	4.46	0	Hydrophobic	false
C9	CB	ASP- 994	3.92	0	Hydrophobic	false
O17	N	ASP- 994	2.83	150.57	H-Bond (Protein Donor)	false