scPDB - 1h1p entry

Protein Data Bank Entry:

PDB ID : 1h1p

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2002-07-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	4.920	5.420	5.420	0.500	5.920	2

List of CHEMBLId :

CHEMBL269881

Binding Site :

Uniprot Annotation

Name:	Cyclin-dependent kinase 2
ID:	CDK2_HUMAN
AC:	P24941
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.22

Chains:

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

Ligand binding site composition:

B-Factor:	41.510
Number of residues:	25
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.964	479.250

% Hydrophobic	% Polar
59.15	40.85
According to VolSite

Ligand :

HET Code:	CMG
Formula:	C12H17N5O
Molecular weight:	247.296 g/mol
DrugBank ID:	DB02407
Buried Surface Area:	65.16 %
Polar Surface area:	89.71 Å2

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

Mass center Coordinates

X	Y	Z
33.2136	81.7473	-16.4006

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
C15	CG2	ILE- 10	4.21	0	Hydrophobic	false
C9	CG2	ILE- 10	3.78	0	Hydrophobic	false
C14	CG2	VAL- 18	4.02	0	Hydrophobic	false
C15	CB	VAL- 18	3.84	0	Hydrophobic	false
N9	O	GLU- 81	2.74	163.32	H-Bond (Ligand Donor)	false
N3	N	LEU- 83	3.15	169.47	H-Bond (Protein Donor)	false
N2	O	LEU- 83	3.05	167.96	H-Bond (Ligand Donor)	false
C12	CG	GLN- 131	3.73	0	Hydrophobic	false