scPDB - 4i0s entry

Protein Data Bank Entry:

PDB ID : 4i0s

Resolution :1.980 Å

Experimental Method : X-ray

Deposition Date : 2012-11-19

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 SYK
ID:	KSYK_HUMAN
AC:	P43405
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.2

Chains:

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

Ligand binding site composition:

B-Factor:	31.910
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.415	438.750

% Hydrophobic	% Polar
66.15	33.85
According to VolSite

Ligand :

HET Code:	1B5
Formula:	C18H17ClN6O
Molecular weight:	368.820 g/mol
DrugBank ID:	-
Buried Surface Area:	64.24 %
Polar Surface area:	88.49 Å2

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

Mass center Coordinates

X	Y	Z
1.54454	0.7885	14.0397

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
C23	CD2	LEU- 377	4.06	0	Hydrophobic	false
C17	CB	LEU- 377	4.07	0	Hydrophobic	false
C25	CG2	VAL- 385	3.69	0	Hydrophobic	false
N9	O	GLU- 449	2.8	166.88	H-Bond (Ligand Donor)	false
N6	N	ALA- 451	3.01	170.77	H-Bond (Protein Donor)	false
C20	CG	PRO- 455	3.72	0	Hydrophobic	false
C21	CG	PRO- 455	3.67	0	Hydrophobic	false
CL2	CD	LYS- 458	3.9	0	Hydrophobic	false
C18	CD2	LEU- 501	4.42	0	Hydrophobic	false
C26	CB	ASP- 512	4.16	0	Hydrophobic	false