scPDB - 1uu8 entry

Protein Data Bank Entry:

PDB ID : 1uu8

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2003-12-16

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:	38.696
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.029	479.250

% Hydrophobic	% Polar
52.82	47.18
According to VolSite

Ligand :

HET Code:	BI1
Formula:	C25H25N4O2
Molecular weight:	413.492 g/mol
DrugBank ID:	DB03777
Buried Surface Area:	56.53 %
Polar Surface area:	71.33 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	3
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
25.6156	80.0529	28.0157

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
CAS	CB	LEU- 88	3.7	0	Hydrophobic	false
CAC	CG2	VAL- 96	4.32	0	Hydrophobic	false
CAP	CG1	VAL- 96	4.01	0	Hydrophobic	false
CAQ	CB	VAL- 96	4.19	0	Hydrophobic	false
CAB	CD	LYS- 111	4.11	0	Hydrophobic	false
CAC	CD1	LEU- 159	4.15	0	Hydrophobic	false
NAU	O	SER- 160	3.02	155.33	H-Bond (Ligand Donor)	false
OAX	N	ALA- 162	3.1	146.58	H-Bond (Protein Donor)	false
NBC	OE1	GLU- 166	3.78	0	Ionic (Ligand Cationic)	false
CBA	CD2	LEU- 212	4.23	0	Hydrophobic	false
CAY	CG2	THR- 222	4.1	0	Hydrophobic	false
CAE	CG2	THR- 222	3.55	0	Hydrophobic	false
OAZ	OG1	THR- 222	3.02	148.79	H-Bond (Protein Donor)	false
CAF	CB	ASP- 223	3.58	0	Hydrophobic	false