scPDB - 1bl6 entry

Protein Data Bank Entry:

PDB ID : 1bl6

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 1998-07-11

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:	45.943
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.091	604.125

% Hydrophobic	% Polar
52.51	47.49
According to VolSite

Ligand :

HET Code:	SB6
Formula:	C18H16FN3
Molecular weight:	293.338 g/mol
DrugBank ID:	DB08522
Buried Surface Area:	52.61 %
Polar Surface area:	30.71 Å2

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

Mass center Coordinates

X	Y	Z
2.16582	11.999	29.9019

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
CB6	CG1	VAL- 38	4.4	0	Hydrophobic	false
CE2	CG2	VAL- 38	4.23	0	Hydrophobic	false
CA4	CB	ALA- 51	4.13	0	Hydrophobic	false
CB6	CB	ALA- 51	3.96	0	Hydrophobic	false
CA3	CB	LYS- 53	3.81	0	Hydrophobic	false
CA1	CD2	LEU- 75	4.3	0	Hydrophobic	false
CA1	CD1	ILE- 84	3.55	0	Hydrophobic	false
FA1	CD2	LEU- 86	4.34	0	Hydrophobic	false
FA1	CG	LEU- 104	4.45	0	Hydrophobic	false
CA2	CB	LEU- 104	4.07	0	Hydrophobic	false
FA1	CB	THR- 106	3.75	0	Hydrophobic	false
CB4	CG2	THR- 106	4.15	0	Hydrophobic	false
CA3	CG2	THR- 106	3.53	0	Hydrophobic	false
NB2	N	MET- 109	2.97	169.85	H-Bond (Protein Donor)	false
CB4	CG	MET- 109	4.19	0	Hydrophobic	false