scPDB - 4i0r entry

Protein Data Bank Entry:

PDB ID : 4i0r

Resolution :2.100 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:	48.349
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.026	664.875

% Hydrophobic	% Polar
53.30	46.70
According to VolSite

Ligand :

HET Code:	1B4
Formula:	C19H22N4O4
Molecular weight:	370.402 g/mol
DrugBank ID:	-
Buried Surface Area:	54.36 %
Polar Surface area:	98.36 Å2

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

Mass center Coordinates

X	Y	Z
1.31467	0.733556	14.207

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
C1	CD1	LEU- 377	4.11	0	Hydrophobic	false
C17	CD2	LEU- 377	4.33	0	Hydrophobic	false
C19	CB	LEU- 377	4.2	0	Hydrophobic	false
C12	CD2	LEU- 377	4.17	0	Hydrophobic	false
C14	CB	LEU- 377	4.18	0	Hydrophobic	false
C21	CG1	VAL- 385	4.05	0	Hydrophobic	false
C26	CG1	VAL- 385	4.17	0	Hydrophobic	false
N10	O	GLU- 449	3.03	164.12	H-Bond (Ligand Donor)	false
C17	CE	MET- 450	4.27	0	Hydrophobic	false
N2	N	ALA- 451	3.02	158.58	H-Bond (Protein Donor)	false
C21	CG	PRO- 455	4.19	0	Hydrophobic	false
C14	CG	PRO- 455	3.69	0	Hydrophobic	false
C27	CB	SER- 511	4.44	0	Hydrophobic	false
C27	CB	ASP- 512	3.84	0	Hydrophobic	false