scPDB - 2ojg entry

Protein Data Bank Entry:

PDB ID : 2ojg

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2007-01-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	5.640	5.640	5.640	0.000	5.640	1

List of CHEMBLId :

CHEMBL219841

Binding Site :

Uniprot Annotation

Name:	Mitogen-activated protein kinase 1
ID:	MK01_HUMAN
AC:	P28482
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.24

Chains:

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

Ligand binding site composition:

B-Factor:	43.516
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.897	432.000

% Hydrophobic	% Polar
55.47	44.53
According to VolSite

Ligand :

HET Code:	19A
Formula:	C16H16N4O
Molecular weight:	280.324 g/mol
DrugBank ID:	DB06877
Buried Surface Area:	71.81 %
Polar Surface area:	64.78 Å2

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

Mass center Coordinates

X	Y	Z
-14.3981	13.214	41.4223

Binding mode :

What is Poseview ?

2D View
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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
C18	CG2	ILE- 29	3.7	0	Hydrophobic	false
C18	CG1	VAL- 37	4.41	0	Hydrophobic	false
C19	CB	VAL- 37	3.46	0	Hydrophobic	false
O5	NZ	LYS- 52	3.22	139.68	H-Bond (Protein Donor)	false
N10	OE1	GLN- 103	2.66	153.75	H-Bond (Ligand Donor)	false
N13	O	ASP- 104	3.07	156.86	H-Bond (Ligand Donor)	false
N14	N	MET- 106	2.7	153.58	H-Bond (Protein Donor)	false
C23	CD2	LEU- 154	4.16	0	Hydrophobic	false
O5	O	HOH- 387	2.72	179.96	H-Bond (Protein Donor)	false