scPDB - 4aw0 entry

Protein Data Bank Entry:

PDB ID : 4aw0

Resolution :1.430 Å

Experimental Method : X-ray

Deposition Date : 2012-05-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	3-phosphoinositide-dependent protein kinase 1
ID:	PDPK1_HUMAN
AC:	O15530
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:	29.813
Number of residues:	19
Including
Standard Amino Acids:	19
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.295	286.875

% Hydrophobic	% Polar
56.47	43.53
According to VolSite

Ligand :

HET Code:	MJF
Formula:	C18H13ClO5
Molecular weight:	344.746 g/mol
DrugBank ID:	-
Buried Surface Area:	59.82 %
Polar Surface area:	97.33 Å2

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

Mass center Coordinates

X	Y	Z
-10.9608	37.6515	-10.2002

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
O14	NZ	LYS- 76	3.61	0	Ionic (Protein Cationic)	false
O13	NZ	LYS- 76	2.69	0	Ionic (Protein Cationic)	false
O13	NZ	LYS- 76	2.69	167.84	H-Bond (Protein Donor)	false
CL7	CG	LYS- 115	3.91	0	Hydrophobic	false
CL7	CG2	ILE- 118	4.27	0	Hydrophobic	false
C6	CG2	ILE- 118	4.5	0	Hydrophobic	false
CL7	CG1	ILE- 119	3.71	0	Hydrophobic	false
CL7	CG2	VAL- 124	4.12	0	Hydrophobic	false
C6	CG1	VAL- 124	4.05	0	Hydrophobic	false
C1	CG1	VAL- 127	3.81	0	Hydrophobic	false
C23	CG1	VAL- 127	3.64	0	Hydrophobic	false
O18	OG1	THR- 128	3.46	158.97	H-Bond (Protein Donor)	false
O14	NH1	ARG- 131	2.93	151.94	H-Bond (Protein Donor)	false
O14	CZ	ARG- 131	3.9	0	Ionic (Protein Cationic)	false
C24	CD	ARG- 131	3.85	0	Hydrophobic	false
C23	CB	ARG- 131	4.1	0	Hydrophobic	false
O14	OG1	THR- 148	2.71	155.38	H-Bond (Protein Donor)	false
O13	OG1	THR- 148	3.24	141.71	H-Bond (Protein Donor)	false
C22	CG2	THR- 148	3.77	0	Hydrophobic	false
C21	CB	THR- 148	3.71	0	Hydrophobic	false
C9	CD2	LEU- 155	4.36	0	Hydrophobic	false
C22	CB	LEU- 155	4.4	0	Hydrophobic	false
C3	CD2	LEU- 155	3.67	0	Hydrophobic	false
C5	CD1	LEU- 155	3.76	0	Hydrophobic	false
C6	CD1	LEU- 155	3.54	0	Hydrophobic	false
C20	CD2	LEU- 155	3.75	0	Hydrophobic	false