scPDB - 4aa0 entry

Protein Data Bank Entry:

PDB ID : 4aa0

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2011-11-30

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:	22.742
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.265	934.875

% Hydrophobic	% Polar
51.99	48.01
According to VolSite

Ligand :

HET Code:	AA0
Formula:	C30H34N7O3
Molecular weight:	540.636 g/mol
DrugBank ID:	-
Buried Surface Area:	65.5 %
Polar Surface area:	94.81 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	6
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-1.84813	2.25775	18.9689

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
C41	CB	VAL- 30	4.5	0	Hydrophobic	false
C35	CG2	VAL- 30	4.33	0	Hydrophobic	false
C34	CG1	VAL- 38	3.9	0	Hydrophobic	false
C4	CB	ALA- 51	4.2	0	Hydrophobic	false
C32	CB	ALA- 51	3.86	0	Hydrophobic	false
C32	CB	LYS- 53	3.87	0	Hydrophobic	false
N14	OE2	GLU- 71	2.96	155.08	H-Bond (Ligand Donor)	false
C18	CG	GLU- 71	3.98	0	Hydrophobic	false
C24	CD2	LEU- 74	3.74	0	Hydrophobic	false
C17	CD2	LEU- 75	4.12	0	Hydrophobic	false
C29	CD1	LEU- 75	3.64	0	Hydrophobic	false
C28	CE	MET- 78	4.03	0	Hydrophobic	false
C27	SD	MET- 78	3.77	0	Hydrophobic	false
C25	SD	MET- 78	4.07	0	Hydrophobic	false
C27	CG1	VAL- 83	3.63	0	Hydrophobic	false
C22	CG2	ILE- 84	3.96	0	Hydrophobic	false
C28	CG2	ILE- 84	4.31	0	Hydrophobic	false
C12	CD1	ILE- 84	3.75	0	Hydrophobic	false
C29	CD1	LEU- 104	4.37	0	Hydrophobic	false
C30	CB	LEU- 104	4.04	0	Hydrophobic	false
C30	CG2	THR- 106	3.64	0	Hydrophobic	false
C31	CG2	THR- 106	3.71	0	Hydrophobic	false
C4	CD1	LEU- 108	4.28	0	Hydrophobic	false
C4	CB	MET- 109	3.97	0	Hydrophobic	false
C27	CG2	ILE- 141	4.5	0	Hydrophobic	false
C25	CD1	ILE- 141	4.17	0	Hydrophobic	false
C25	CG2	ILE- 146	4.04	0	Hydrophobic	false
C25	CB	HIS- 148	4.44	0	Hydrophobic	false
C27	CG2	ILE- 166	4	0	Hydrophobic	false
O16	N	ASP- 168	3	163.24	H-Bond (Protein Donor)	false
C17	CB	ASP- 168	3.72	0	Hydrophobic	false
C37	CD1	PHE- 169	4.49	0	Hydrophobic	false
C33	CE1	PHE- 169	3.25	0	Hydrophobic	false
O39	O	HOH- 2031	2.94	155.76	H-Bond (Protein Donor)	false