scPDB - 4aac entry

Protein Data Bank Entry:

PDB ID : 4aac

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2011-12-01

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:	18.889
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.167	712.125

% Hydrophobic	% Polar
45.50	54.50
According to VolSite

Ligand :

HET Code:	AAV
Formula:	C24H25N6O3
Molecular weight:	445.494 g/mol
DrugBank ID:	-
Buried Surface Area:	63.4 %
Polar Surface area:	95.48 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-2.54339	1.99133	19.8497

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
C8	CG2	VAL- 30	4.14	0	Hydrophobic	false
C29	CG2	VAL- 38	4.4	0	Hydrophobic	false
C31	CG1	VAL- 38	3.86	0	Hydrophobic	false
C10	CB	ALA- 51	4.42	0	Hydrophobic	false
C29	CB	ALA- 51	3.83	0	Hydrophobic	false
C29	CB	LYS- 53	3.73	0	Hydrophobic	false
N18	OE2	GLU- 71	2.75	146.05	H-Bond (Ligand Donor)	false
C26	CD2	LEU- 75	4.26	0	Hydrophobic	false
C27	CB	LEU- 104	4.45	0	Hydrophobic	false
C27	CG2	THR- 106	3.54	0	Hydrophobic	false
C28	CG2	THR- 106	3.65	0	Hydrophobic	false
C10	CD1	LEU- 108	4.21	0	Hydrophobic	false
C32	CD1	LEU- 167	4.19	0	Hydrophobic	false
C16	CD1	LEU- 167	4.06	0	Hydrophobic	false
O20	N	ASP- 168	2.59	151.24	H-Bond (Protein Donor)	false
N29	N	ASP- 168	3.43	123.98	H-Bond (Protein Donor)	false
O31	O	HOH- 2002	2.9	179.97	H-Bond (Protein Donor)	false