scPDB - 3tuc entry

Protein Data Bank Entry:

PDB ID : 3tuc

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2011-09-16

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:	32.703
Number of residues:	41
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.401	462.375

% Hydrophobic	% Polar
63.50	36.50
According to VolSite

Ligand :

HET Code:	FPW
Formula:	C29H24N4O5
Molecular weight:	508.525 g/mol
DrugBank ID:	-
Buried Surface Area:	67.91 %
Polar Surface area:	102.88 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
24.1377	-5.3805	-8.56187

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
C20	CB	LEU- 377	3.79	0	Hydrophobic	false
C13	CD1	LEU- 377	3.75	0	Hydrophobic	false
C1	CG2	VAL- 385	4.28	0	Hydrophobic	false
C16	CG1	VAL- 385	4.06	0	Hydrophobic	false
C11	CB	ALA- 400	3.48	0	Hydrophobic	false
O28	NZ	LYS- 402	3.06	158.62	H-Bond (Protein Donor)	false
C34	CD2	LEU- 417	4.4	0	Hydrophobic	false
C34	CB	GLU- 420	3.52	0	Hydrophobic	false
C37	CB	ALA- 421	3.89	0	Hydrophobic	false
C36	CG	MET- 424	4.01	0	Hydrophobic	false
C11	CG1	VAL- 433	4.08	0	Hydrophobic	false
C36	CG	MET- 435	3.81	0	Hydrophobic	false
C38	SD	MET- 435	3.58	0	Hydrophobic	false
C38	CD1	ILE- 438	3.67	0	Hydrophobic	false
C29	CD2	LEU- 446	3.59	0	Hydrophobic	false
C36	CG	LEU- 446	3.92	0	Hydrophobic	false
C36	SD	MET- 448	3.91	0	Hydrophobic	false
C15	SD	MET- 450	3.75	0	Hydrophobic	false
N9	N	ALA- 451	2.87	157.99	H-Bond (Protein Donor)	false
C6	CD1	LEU- 501	4.14	0	Hydrophobic	false
C7	CD1	LEU- 501	3.72	0	Hydrophobic	false
C12	CD1	LEU- 501	3.61	0	Hydrophobic	false
C5	CB	SER- 511	3.81	0	Hydrophobic	false
O35	N	ASP- 512	2.86	155.11	H-Bond (Protein Donor)	false