scPDB - 4a9y entry

Protein Data Bank Entry:

PDB ID : 4a9y

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2011-11-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Mitogen-activated protein kinase 14
ID:	MK14_HUMAN
AC:	Q16539
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	45.618
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.116	519.750

% Hydrophobic	% Polar
53.25	46.75
According to VolSite

Ligand :

HET Code:	AQZ
Formula:	C32H38N7O4
Molecular weight:	584.689 g/mol
DrugBank ID:	-
Buried Surface Area:	57.77 %
Polar Surface area:	115.17 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	3
Rings:	6
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
-2.06679	1.78921	19.7216

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
C35	CG2	VAL- 30	4.43	0	Hydrophobic	false
C37	CG2	VAL- 38	4.34	0	Hydrophobic	false
C34	CG1	VAL- 38	3.79	0	Hydrophobic	false
C4	CB	ALA- 51	4.34	0	Hydrophobic	false
C32	CB	ALA- 51	3.98	0	Hydrophobic	false
C33	CB	ALA- 51	4.14	0	Hydrophobic	false
C32	CB	LYS- 53	3.66	0	Hydrophobic	false
N14	OE2	GLU- 71	2.8	151.21	H-Bond (Ligand Donor)	false
C18	CG	GLU- 71	3.7	0	Hydrophobic	false
C28	CD2	LEU- 74	4.11	0	Hydrophobic	false
C29	CD1	LEU- 75	3.7	0	Hydrophobic	false
C17	CD2	LEU- 75	4.06	0	Hydrophobic	false
C25	CE	MET- 78	3.32	0	Hydrophobic	false
C27	CE	MET- 78	3.69	0	Hydrophobic	false
C25	CG1	VAL- 83	3.5	0	Hydrophobic	false
C12	CD1	ILE- 84	4.3	0	Hydrophobic	false
C22	CG2	ILE- 84	4.02	0	Hydrophobic	false
C24	CG2	ILE- 84	3.97	0	Hydrophobic	false
C29	CD1	LEU- 104	4.18	0	Hydrophobic	false
C30	CB	LEU- 104	4.06	0	Hydrophobic	false
C30	CG2	THR- 106	3.75	0	Hydrophobic	false
C1	CD1	LEU- 108	4.08	0	Hydrophobic	false
C4	CD1	LEU- 108	3.79	0	Hydrophobic	false
C4	CB	MET- 109	4.11	0	Hydrophobic	false
N6	N	MET- 109	3.07	172.41	H-Bond (Protein Donor)	false
C27	CD1	ILE- 141	4.03	0	Hydrophobic	false
C25	CG2	ILE- 166	4.07	0	Hydrophobic	false
O16	N	ASP- 168	3.13	156	H-Bond (Protein Donor)	false
C17	CB	ASP- 168	3.54	0	Hydrophobic	false
C37	CD1	PHE- 169	3.99	0	Hydrophobic	false
C34	CE1	PHE- 169	3.26	0	Hydrophobic	false