scPDB - 3sc1 entry

Protein Data Bank Entry:

PDB ID : 3sc1

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2011-06-06

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:	32.356
Number of residues:	23
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.526	546.750

% Hydrophobic	% Polar
42.59	57.41
According to VolSite

Ligand :

HET Code:	3S1
Formula:	C16H13NO2
Molecular weight:	251.280 g/mol
DrugBank ID:	-
Buried Surface Area:	59.48 %
Polar Surface area:	49.33 Å2

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

Mass center Coordinates

X	Y	Z
35.7617	27.0199	28.4588

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
C10	CB	LEU- 88	3.87	0	Hydrophobic	false
C6	CG2	VAL- 96	3.73	0	Hydrophobic	false
C16	CG2	VAL- 96	4.01	0	Hydrophobic	false
C15	CG1	VAL- 96	4.2	0	Hydrophobic	false
C11	CB	ALA- 109	4.35	0	Hydrophobic	false
N1	O	SER- 160	2.6	166.96	H-Bond (Ligand Donor)	false
O2	N	ALA- 162	2.86	164.48	H-Bond (Protein Donor)	false
C1	CG	GLU- 166	3.97	0	Hydrophobic	false
O1	OE2	GLU- 166	2.87	146.88	H-Bond (Ligand Donor)	false
C1	CD2	LEU- 212	4.49	0	Hydrophobic	false
C11	CD1	LEU- 212	3.5	0	Hydrophobic	false