scPDB - 3q4z entry

Protein Data Bank Entry:

PDB ID : 3q4z

Resolution :1.890 Å

Experimental Method : X-ray

Deposition Date : 2010-12-26

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 1
ID:	PAK1_HUMAN
AC:	Q13153
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	88 %
B	12 %

Ligand binding site composition:

B-Factor:	71.834
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
1.180	1393.875

% Hydrophobic	% Polar
48.18	51.82
According to VolSite

Ligand :

HET Code:	ANP
Formula:	C10H13N6O12P3
Molecular weight:	502.164 g/mol
DrugBank ID:	-
Buried Surface Area:	49.7 %
Polar Surface area:	322.68 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
14.656	-15.0259	11.5868

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
O1B	MG	MG- 1	2.56	0	Metal Acceptor	false
C4'	CD1	ILE- 276	3.24	0	Hydrophobic	false
O2A	N	ALA- 280	3.32	121.55	H-Bond (Protein Donor)	false
C5'	CG2	VAL- 284	3.37	0	Hydrophobic	false
O1A	CZ	ARG- 299	3.59	0	Ionic (Protein Cationic)	false
O1A	NH1	ARG- 299	3.42	131.6	H-Bond (Protein Donor)	false
O1A	NH2	ARG- 299	2.9	154.66	H-Bond (Protein Donor)	false
N6	O	GLU- 345	2.95	171.62	H-Bond (Ligand Donor)	false
N1	N	LEU- 347	3.34	172.38	H-Bond (Protein Donor)	false
O3G	OG	SER- 422	3.36	133.73	H-Bond (Protein Donor)	false