scPDB - 1ung entry

Protein Data Bank Entry:

PDB ID : 1ung

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2003-09-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cyclin-dependent-like kinase 5
ID:	CDK5_HUMAN
AC:	Q00535
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

Chain Name:	Percentage of Residues within binding site
B	100 %

Ligand binding site composition:

B-Factor:	26.278
Number of residues:	22
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.970	492.750

% Hydrophobic	% Polar
48.63	51.37
According to VolSite

Ligand :

HET Code:	ALH
Formula:	C16H17N3O
Molecular weight:	267.326 g/mol
DrugBank ID:	DB07364
Buried Surface Area:	52.43 %
Polar Surface area:	61.8 Å2

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

Mass center Coordinates

X	Y	Z
61.0243	26.1604	34.3086

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
CAG	CG1	VAL- 18	4.17	0	Hydrophobic	false
NAS	O	CYS- 83	2.78	170.34	H-Bond (Ligand Donor)	false
NAQ	N	CYS- 83	3.06	155.51	H-Bond (Protein Donor)	false
CAF	CB	GLN- 85	4.14	0	Hydrophobic	false
CAM	CD2	LEU- 133	4.41	0	Hydrophobic	false
CAB	CD2	LEU- 133	4.03	0	Hydrophobic	false
CAB	CB	ALA- 143	3.82	0	Hydrophobic	false
CAB	CB	ASN- 144	4.06	0	Hydrophobic	false
OAO	O	HOH- 2076	2.77	179.94	H-Bond (Protein Donor)	false