scPDB - 1nvs entry

Protein Data Bank Entry:

PDB ID : 1nvs

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2003-02-04

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:	26.869
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.956	448.875

% Hydrophobic	% Polar
48.87	51.13
According to VolSite

Ligand :

HET Code:	UCM
Formula:	C24H15N3O3
Molecular weight:	393.394 g/mol
DrugBank ID:	DB08683
Buried Surface Area:	64.74 %
Polar Surface area:	65.26 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	8
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	0

Mass center Coordinates

X	Y	Z
4.8584	6.68827	17.5411

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
C10	CD1	LEU- 15	4.5	0	Hydrophobic	false
C16	CB	LEU- 15	3.94	0	Hydrophobic	false
C32	CD2	LEU- 15	4.05	0	Hydrophobic	false
C15	CB	LEU- 15	3.94	0	Hydrophobic	false
C08	CG1	VAL- 23	4.4	0	Hydrophobic	false
C07	CG2	VAL- 23	3.92	0	Hydrophobic	false
C05	CG2	VAL- 23	4.06	0	Hydrophobic	false
C12	CG1	VAL- 23	4.08	0	Hydrophobic	false
C14	CG2	VAL- 23	3.56	0	Hydrophobic	false
C11	CB	ALA- 36	4.34	0	Hydrophobic	false
C21	CD	LYS- 38	3.53	0	Hydrophobic	false
C22	CD1	LEU- 84	3.56	0	Hydrophobic	false
O30	N	CYS- 87	2.9	174.24	H-Bond (Protein Donor)	false
C03	CG	GLU- 91	4.22	0	Hydrophobic	false
C15	CD2	LEU- 137	4.34	0	Hydrophobic	false
C10	CD1	LEU- 137	3.41	0	Hydrophobic	false
C20	CB	ASP- 148	3.87	0	Hydrophobic	false