scPDB - 4hyh entry

Protein Data Bank Entry:

PDB ID : 4hyh

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2012-11-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Serine/threonine-protein kinase Chk1
ID:	CHK1_HUMAN
AC:	O14757
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:	42.124
Number of residues:	33
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.173	425.250

% Hydrophobic	% Polar
59.52	40.48
According to VolSite

Ligand :

HET Code:	1AM
Formula:	C22H24N6O3S
Molecular weight:	452.529 g/mol
DrugBank ID:	-
Buried Surface Area:	67.9 %
Polar Surface area:	133.76 Å2

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

Mass center Coordinates

X	Y	Z
12.2869	-2.61637	8.95981

Binding mode :

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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
C26	CD2	LEU- 15	4.16	0	Hydrophobic	false
C24	CB	LEU- 15	3.74	0	Hydrophobic	false
C08	CZ	TYR- 20	3.62	0	Hydrophobic	false
C05	CG2	VAL- 23	4.05	0	Hydrophobic	false
S19	CB	ALA- 36	3.53	0	Hydrophobic	false
N02	NZ	LYS- 38	2.8	138.27	H-Bond (Protein Donor)	false
S19	SG	CYS- 87	4.39	0	Hydrophobic	false
O30	N	CYS- 87	2.85	158.37	H-Bond (Protein Donor)	false
N10	OE2	GLU- 91	2.59	165.81	H-Bond (Ligand Donor)	false
N10	OE2	GLU- 91	2.59	0	Ionic (Ligand Cationic)	false
C29	CG	GLU- 91	4.39	0	Hydrophobic	false
S19	CD1	LEU- 137	3.58	0	Hydrophobic	false
C12	CB	SER- 147	4.38	0	Hydrophobic	false
C12	CB	ASP- 148	4.48	0	Hydrophobic	false
C06	CB	ASP- 148	3.82	0	Hydrophobic	false