scPDB - 2cdz entry

Protein Data Bank Entry:

PDB ID : 2cdz

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2006-01-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Serine/threonine-protein kinase PAK 4
ID:	PAK4_HUMAN
AC:	O96013
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	38.271
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.930	691.875

% Hydrophobic	% Polar
51.71	48.29
According to VolSite

Ligand :

HET Code:	23D
Formula:	C19H25ClN7
Molecular weight:	386.902 g/mol
DrugBank ID:	-
Buried Surface Area:	52.53 %
Polar Surface area:	95.3 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
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
44.1	32.5026	20.6663

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
CL1	CB	ILE- 327	4.24	0	Hydrophobic	false
CAS	CD1	ILE- 327	3.83	0	Hydrophobic	false
CAE	CG2	VAL- 335	3.42	0	Hydrophobic	false
CAZ	CB	ALA- 348	3.98	0	Hydrophobic	false
CBA	CG2	VAL- 379	3.33	0	Hydrophobic	false
CAZ	CE	MET- 395	3.78	0	Hydrophobic	false
CBA	SD	MET- 395	3.95	0	Hydrophobic	false
N6	O	LEU- 398	2.7	150.24	H-Bond (Ligand Donor)	false
N7	N	LEU- 398	3.06	171.2	H-Bond (Protein Donor)	false
CBA	CD1	LEU- 447	3.31	0	Hydrophobic	false
CBA	CB	SER- 457	4.07	0	Hydrophobic	false