scPDB - 4mq2 entry

Protein Data Bank Entry:

PDB ID : 4mq2

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2013-09-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Dual specificity tyrosine-phosphorylation-regulated kinase 1A
ID:	DYR1A_HUMAN
AC:	Q13627
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.12.1

Chains:

Chain Name:	Percentage of Residues within binding site
B	93 %
D	7 %

Ligand binding site composition:

B-Factor:	48.645
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.419	688.500

% Hydrophobic	% Polar
56.86	43.14
According to VolSite

Ligand :

HET Code:	2C4
Formula:	C17H13ClN4O5
Molecular weight:	388.762 g/mol
DrugBank ID:	-
Buried Surface Area:	61.42 %
Polar Surface area:	119.51 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-19.1575	-8.19467	-67.6345

Binding mode :

What is Poseview ?

2D View
3D View

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
C1	CD1	ILE- 165	4.28	0	Hydrophobic	false
C27	CE1	PHE- 170	3.79	0	Hydrophobic	false
C18	CG2	VAL- 173	4.29	0	Hydrophobic	false
CL2	CB	ALA- 186	3.99	0	Hydrophobic	false
C20	CD	LYS- 188	4.47	0	Hydrophobic	false
C21	CG2	VAL- 222	4.2	0	Hydrophobic	false
CL2	CG2	VAL- 222	4.02	0	Hydrophobic	false
CL2	CB	PHE- 238	3.6	0	Hydrophobic	false
C21	CD2	PHE- 238	3.48	0	Hydrophobic	false
C21	CB	PHE- 238	3.97	0	Hydrophobic	false
O11	N	LEU- 241	3.02	153.03	H-Bond (Protein Donor)	false
N9	O	LEU- 241	2.55	159.42	H-Bond (Ligand Donor)	false
CL2	CD1	LEU- 241	3.92	0	Hydrophobic	false
C6	CE1	TYR- 243	3.42	0	Hydrophobic	false
C18	CG2	VAL- 306	4.21	0	Hydrophobic	false
C20	CB	VAL- 306	3.61	0	Hydrophobic	false
C21	CG1	VAL- 306	3.88	0	Hydrophobic	false
C27	CB	ASP- 307	3.91	0	Hydrophobic	false