scPDB - 1zz2 entry

Protein Data Bank Entry:

PDB ID : 1zz2

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2005-06-13

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:	24.959
Number of residues:	41
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.467	489.375

% Hydrophobic	% Polar
56.55	43.45
According to VolSite

Ligand :

HET Code:	B11
Formula:	C24H27FN3O4S
Molecular weight:	472.552 g/mol
DrugBank ID:	DB04632
Buried Surface Area:	63.12 %
Polar Surface area:	103.86 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
33.37	74.5104	18.2832

Binding mode :

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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
C4	CB	TYR- 35	3.68	0	Hydrophobic	false
C15	CZ	TYR- 35	3.39	0	Hydrophobic	false
C32	CG1	VAL- 38	4.46	0	Hydrophobic	false
C21	CG1	VAL- 38	3.82	0	Hydrophobic	false
C32	CB	ALA- 51	3.85	0	Hydrophobic	false
C24	CB	ALA- 51	3.53	0	Hydrophobic	false
C28	CD	LYS- 53	3.76	0	Hydrophobic	false
C32	CB	LYS- 53	3.51	0	Hydrophobic	false
F1	CD1	LEU- 75	3.56	0	Hydrophobic	false
C29	CD1	ILE- 84	3.27	0	Hydrophobic	false
F1	CD2	LEU- 86	3.53	0	Hydrophobic	false
F1	CG	LEU- 104	4.43	0	Hydrophobic	false
C30	CB	LEU- 104	3.76	0	Hydrophobic	false
F1	CB	THR- 106	3.65	0	Hydrophobic	false
C23	CG2	THR- 106	3.75	0	Hydrophobic	false
C31	CG2	THR- 106	3.39	0	Hydrophobic	false
C1	CB	ASP- 150	3.94	0	Hydrophobic	false
O7	OD2	ASP- 150	2.61	146.23	H-Bond (Ligand Donor)	false
O7	ND2	ASN- 155	3.14	167.23	H-Bond (Protein Donor)	false
N9	OD1	ASN- 155	2.97	153.38	H-Bond (Ligand Donor)	false
C12	CD2	LEU- 167	3.91	0	Hydrophobic	false
C23	CD1	LEU- 167	3.62	0	Hydrophobic	false
C28	CD1	LEU- 167	3.99	0	Hydrophobic	false
C20	CD2	LEU- 167	3.65	0	Hydrophobic	false
N9	OD2	ASP- 168	2.79	170.23	H-Bond (Ligand Donor)	false
N9	OD2	ASP- 168	2.79	0	Ionic (Ligand Cationic)	false
C5	CB	ASP- 168	3.85	0	Hydrophobic	false
C2	CB	LEU- 171	3.85	0	Hydrophobic	false
C3	CD1	LEU- 171	3.75	0	Hydrophobic	false
C2	CB	ALA- 172	4.08	0	Hydrophobic	false
O26	O	HOH- 374	2.78	179.95	H-Bond (Protein Donor)	false