scPDB - 1zlt entry

Protein Data Bank Entry:

PDB ID : 1zlt

Resolution :1.740 Å

Experimental Method : X-ray

Deposition Date : 2005-05-09

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:	23.033
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.753	354.375

% Hydrophobic	% Polar
55.24	44.76
According to VolSite

Ligand :

HET Code:	HYM
Formula:	C11H10Cl2N5O2
Molecular weight:	315.135 g/mol
DrugBank ID:	-
Buried Surface Area:	71.91 %
Polar Surface area:	113.97 Å2

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

Mass center Coordinates

X	Y	Z
14.7302	-1.8436	11.499

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
CLA	CB	LEU- 15	4	0	Hydrophobic	false
CAI	CG1	VAL- 23	3.83	0	Hydrophobic	false
CLB	CG2	VAL- 23	3.55	0	Hydrophobic	false
CAI	CB	ALA- 36	3.85	0	Hydrophobic	false
NAN	NZ	LYS- 38	3.21	161.79	H-Bond (Protein Donor)	false
CAI	CD1	LEU- 84	3.71	0	Hydrophobic	false
NAG	O	GLU- 85	2.72	161.74	H-Bond (Ligand Donor)	false
OAK	N	CYS- 87	2.8	178.36	H-Bond (Protein Donor)	false
CLA	CG	GLU- 91	4.27	0	Hydrophobic	false
CAI	CD1	LEU- 137	4.44	0	Hydrophobic	false
NAQ	OD1	ASP- 148	3.2	155.87	H-Bond (Ligand Donor)	false