scPDB - 4f4p entry

Protein Data Bank Entry:

PDB ID : 4f4p

Resolution :2.370 Å

Experimental Method : X-ray

Deposition Date : 2012-05-11

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:	65.281
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.035	796.500

% Hydrophobic	% Polar
54.24	45.76
According to VolSite

Ligand :

HET Code:	0SB
Formula:	C21H21F3N5
Molecular weight:	400.420 g/mol
DrugBank ID:	-
Buried Surface Area:	61.39 %
Polar Surface area:	57.66 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
1.97424	1.15841	13.7325

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
C6	CB	LEU- 377	3.79	0	Hydrophobic	false
C11	CD1	LEU- 377	3.75	0	Hydrophobic	false
F22	CG2	VAL- 385	3.45	0	Hydrophobic	false
C20	CG1	VAL- 385	4.08	0	Hydrophobic	false
C19	CB	ALA- 400	3.54	0	Hydrophobic	false
C19	CG1	VAL- 433	4.28	0	Hydrophobic	false
F21	SD	MET- 448	3.68	0	Hydrophobic	false
C19	CE	MET- 448	3.96	0	Hydrophobic	false
C12	SD	MET- 450	4.11	0	Hydrophobic	false
N13	O	ALA- 451	3.08	133.95	H-Bond (Ligand Donor)	false
N16	N	ALA- 451	3.26	161.14	H-Bond (Protein Donor)	false
C2	CG	PRO- 455	3.58	0	Hydrophobic	false
N29	OD1	ASN- 499	2.81	136.51	H-Bond (Ligand Donor)	false
C19	CD1	LEU- 501	3.44	0	Hydrophobic	false
F23	CD1	LEU- 501	3.83	0	Hydrophobic	false
F23	CB	SER- 511	4.24	0	Hydrophobic	false
N29	OD2	ASP- 512	3.06	120.78	H-Bond (Ligand Donor)	false
N29	OD2	ASP- 512	3.06	0	Ionic (Ligand Cationic)	false