scPDB - 3hv6 entry

Protein Data Bank Entry:

PDB ID : 3hv6

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2009-06-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.520	6.520	6.520	0.000	6.520	1

List of CHEMBLId :

CHEMBL101035

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:	24.482
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.936	675.000

% Hydrophobic	% Polar
51.50	48.50
According to VolSite

Ligand :

HET Code:	R39
Formula:	C27H36N5O3
Molecular weight:	478.606 g/mol
DrugBank ID:	-
Buried Surface Area:	63.03 %
Polar Surface area:	81.85 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
-0.673086	-2.82389	-16.4933

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
CAQ	CG2	VAL- 38	4.03	0	Hydrophobic	false
CAI	CD	LYS- 53	4.38	0	Hydrophobic	false
CAA	CG	ARG- 67	3.41	0	Hydrophobic	false
CAA	CD	ARG- 70	4.45	0	Hydrophobic	false
CAG	CG	ARG- 70	4.09	0	Hydrophobic	false
NAV	OE1	GLU- 71	2.88	146.98	H-Bond (Ligand Donor)	false
NAW	OE1	GLU- 71	2.96	145.57	H-Bond (Ligand Donor)	false
CAM	CG	GLU- 71	3.94	0	Hydrophobic	false
CBA	CB	GLU- 71	3.6	0	Hydrophobic	false
CAB	CG	LEU- 74	4.47	0	Hydrophobic	false
CAM	CD2	LEU- 74	3.63	0	Hydrophobic	false
CAB	CG	MET- 78	3.68	0	Hydrophobic	false
CAD	CG1	VAL- 83	4.45	0	Hydrophobic	false
CAB	CG1	VAL- 83	3.93	0	Hydrophobic	false
CAP	CD1	ILE- 84	4.43	0	Hydrophobic	false
CAI	CG2	THR- 106	4.17	0	Hydrophobic	false
CAO	CD1	LEU- 108	3.88	0	Hydrophobic	false
CAO	CB	MET- 109	4.2	0	Hydrophobic	false
CAP	CG	MET- 109	3.76	0	Hydrophobic	false
OAX	N	MET- 109	2.67	156	H-Bond (Protein Donor)	false
CAD	CD1	ILE- 141	4.34	0	Hydrophobic	false
CAC	CG2	ILE- 146	4.37	0	Hydrophobic	false
CAP	CB	ALA- 157	4.38	0	Hydrophobic	false
CAD	CG2	ILE- 166	3.87	0	Hydrophobic	false
CAP	CD2	LEU- 167	4.02	0	Hydrophobic	false
CAJ	CD2	LEU- 167	4.48	0	Hydrophobic	false
OAE	N	ASP- 168	2.9	165.15	H-Bond (Protein Donor)	false
CAD	CB	ASP- 168	4.46	0	Hydrophobic	false
CAL	CB	ASP- 168	3.94	0	Hydrophobic	false
CAQ	CE2	PHE- 169	3.62	0	Hydrophobic	false