scPDB - 3l8s entry

Protein Data Bank Entry:

PDB ID : 3l8s

Resolution :2.350 Å

Experimental Method : X-ray

Deposition Date : 2010-01-03

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:	40.899
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.529	654.750

% Hydrophobic	% Polar
63.40	36.60
According to VolSite

Ligand :

HET Code:	BFF
Formula:	C20H25BrF2N5O3S
Molecular weight:	533.410 g/mol
DrugBank ID:	DB12962
Buried Surface Area:	56.15 %
Polar Surface area:	139.01 Å2

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

Mass center Coordinates

X	Y	Z
21.3632	2.38491	-22.8451

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
FAD	CG1	VAL- 38	3.6	0	Hydrophobic	false
CAQ	CG2	VAL- 38	4.23	0	Hydrophobic	false
FAD	CB	ALA- 51	3.25	0	Hydrophobic	false
CAQ	CB	ALA- 51	4.28	0	Hydrophobic	false
CBC	CD	LYS- 53	4.38	0	Hydrophobic	false
FAD	CB	LYS- 53	3.3	0	Hydrophobic	false
BRAF	CD1	LEU- 75	3.66	0	Hydrophobic	false
CAH	CG1	ILE- 84	4.42	0	Hydrophobic	false
CAY	CD1	ILE- 84	4.03	0	Hydrophobic	false
FAE	CD1	ILE- 84	3.56	0	Hydrophobic	false
BRAF	CD2	LEU- 86	3.31	0	Hydrophobic	false
BRAF	CB	LEU- 104	3.57	0	Hydrophobic	false
BRAF	CB	THR- 106	3.8	0	Hydrophobic	false
CAY	CG2	THR- 106	3.34	0	Hydrophobic	false
NAA	O	HIS- 107	3.35	129.83	H-Bond (Ligand Donor)	false
NAS	O	MET- 109	3.01	157.73	H-Bond (Ligand Donor)	false
NAT	O	MET- 109	3.13	151.66	H-Bond (Ligand Donor)	false
CAK	CB	ASP- 112	4.07	0	Hydrophobic	false
CAK	CB	ALA- 157	4.47	0	Hydrophobic	false
CAK	CD1	LEU- 167	4.49	0	Hydrophobic	false
CAL	CZ	PHE- 169	4.31	0	Hydrophobic	false