scPDB - 3ocs entry

Protein Data Bank Entry:

PDB ID : 3ocs

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2010-08-10

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 BTK
ID:	BTK_HUMAN
AC:	Q06187
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:	17.415
Number of residues:	41
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.820	313.875

% Hydrophobic	% Polar
58.06	41.94
According to VolSite

Ligand :

HET Code:	746
Formula:	C34H37N5O4
Molecular weight:	579.689 g/mol
DrugBank ID:	-
Buried Surface Area:	54.72 %
Polar Surface area:	103.33 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-42.1386	19.4807	9.33235

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
C9	CB	LEU- 408	4.06	0	Hydrophobic	false
C46	CD2	LEU- 408	4.06	0	Hydrophobic	false
C34	CB	GLN- 412	3.93	0	Hydrophobic	false
C26	CB	GLN- 412	3.88	0	Hydrophobic	false
C38	CE1	PHE- 413	3.86	0	Hydrophobic	false
C1	CG1	VAL- 416	3.97	0	Hydrophobic	false
C2	CG2	VAL- 416	4.15	0	Hydrophobic	false
C9	CB	VAL- 416	3.77	0	Hydrophobic	false
C5	CG2	VAL- 416	3.61	0	Hydrophobic	false
C60	CB	ALA- 428	3.34	0	Hydrophobic	false
O22	NZ	LYS- 430	2.81	163.03	H-Bond (Protein Donor)	false
C60	CG1	VAL- 458	4.16	0	Hydrophobic	false
O15	N	MET- 477	2.73	153.86	H-Bond (Protein Donor)	false
N47	O	MET- 477	3.13	140.14	H-Bond (Ligand Donor)	false
C42	CB	ASP- 521	4.2	0	Hydrophobic	false
C60	CD1	LEU- 528	3.44	0	Hydrophobic	false
C42	CB	ASP- 539	4.07	0	Hydrophobic	false
C29	CB	ASP- 539	4.29	0	Hydrophobic	false
C38	CB	LEU- 542	3.94	0	Hydrophobic	false
C38	CG2	VAL- 546	3.63	0	Hydrophobic	false
C34	CE2	TYR- 551	3.82	0	Hydrophobic	false