scPDB - 4eqc entry

Protein Data Bank Entry:

PDB ID : 4eqc

Resolution :2.010 Å

Experimental Method : X-ray

Deposition Date : 2012-04-18

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	100 %

Ligand binding site composition:

B-Factor:	25.670
Number of residues:	41
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.921	448.875

% Hydrophobic	% Polar
61.65	38.35
According to VolSite

Ligand :

HET Code:	XR1
Formula:	C29H29ClN7OS
Molecular weight:	559.105 g/mol
DrugBank ID:	-
Buried Surface Area:	55.73 %
Polar Surface area:	106.93 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	6
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
14.345	34.6038	-15.0897

Binding mode :

What is Poseview ?

2D View
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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
C25	CD1	ILE- 276	4.37	0	Hydrophobic	false
C25	CG1	VAL- 284	4.19	0	Hydrophobic	false
CL1	CG1	VAL- 284	4.17	0	Hydrophobic	false
CL1	CB	ALA- 297	3.99	0	Hydrophobic	false
C19	CB	ALA- 297	3.56	0	Hydrophobic	false
O27	NH2	ARG- 299	2.91	152.58	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 299	3.74	160.01	Pi/Cation	false
C32	CB	ARG- 299	3.74	0	Hydrophobic	false
S38	CG	GLU- 315	3.72	0	Hydrophobic	false
S38	CG	MET- 319	3.77	0	Hydrophobic	false
S38	CG1	VAL- 342	3.78	0	Hydrophobic	false
C32	CG1	VAL- 342	4.15	0	Hydrophobic	false
S38	SD	MET- 344	4.07	0	Hydrophobic	false
C33	CG	MET- 344	3.41	0	Hydrophobic	false
C9	CE1	TYR- 346	3.22	0	Hydrophobic	false
N15	N	LEU- 347	2.91	179.28	H-Bond (Protein Donor)	false
N14	O	LEU- 347	2.9	154.94	H-Bond (Ligand Donor)	false
C19	CD1	LEU- 396	3.47	0	Hydrophobic	false
C13	CD2	LEU- 396	3.9	0	Hydrophobic	false
C2	CG2	THR- 541	4.49	0	Hydrophobic	false
N6	O	HOH- 908	2.62	167.28	H-Bond (Ligand Donor)	false