scPDB - 3hv5 entry

Protein Data Bank Entry:

PDB ID : 3hv5

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2009-06-15

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:	20.614
Number of residues:	43
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.383	1083.375

% Hydrophobic	% Polar
51.40	48.60
According to VolSite

Ligand :

HET Code:	R24
Formula:	C30H29N7O3
Molecular weight:	535.596 g/mol
DrugBank ID:	-
Buried Surface Area:	65.06 %
Polar Surface area:	129.68 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	5
Aromatic rings:	5
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
14.6749	-3.0834	0.39695

Binding mode :

What is Poseview ?

2D View
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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
C2	CG2	VAL- 30	3.73	0	Hydrophobic	false
C4	CG1	VAL- 38	3.76	0	Hydrophobic	false
C17	CB	ALA- 51	4.29	0	Hydrophobic	false
C10	CB	ALA- 51	3.54	0	Hydrophobic	false
C15	CD	LYS- 53	3.65	0	Hydrophobic	false
C13	CD	LYS- 53	4.02	0	Hydrophobic	false
C16	CB	LYS- 53	3.66	0	Hydrophobic	false
C37	CG	ARG- 67	3.89	0	Hydrophobic	false
C35	CG	ARG- 70	4.07	0	Hydrophobic	false
N18	OE1	GLU- 71	2.76	164.68	H-Bond (Ligand Donor)	false
N21	OE1	GLU- 71	2.97	149.08	H-Bond (Ligand Donor)	false
C36	CG	GLU- 71	3.83	0	Hydrophobic	false
C34	CB	GLU- 71	3.67	0	Hydrophobic	false
C36	CD2	LEU- 74	3.67	0	Hydrophobic	false
C15	CD1	LEU- 75	3.86	0	Hydrophobic	false
C29	CG	MET- 78	3.87	0	Hydrophobic	false
C29	CG1	VAL- 83	4.27	0	Hydrophobic	false
C29	CG2	ILE- 84	4.39	0	Hydrophobic	false
C15	CD1	LEU- 104	4.35	0	Hydrophobic	false
C16	CB	LEU- 104	4.43	0	Hydrophobic	false
C16	CG2	THR- 106	3.74	0	Hydrophobic	false
C3	CD1	LEU- 108	3.72	0	Hydrophobic	false
C10	CE	MET- 109	3.95	0	Hydrophobic	false
N7	N	MET- 109	2.94	160.94	H-Bond (Protein Donor)	false
C30	CD1	ILE- 141	4.44	0	Hydrophobic	false
C28	CG2	ILE- 146	4.46	0	Hydrophobic	false
C30	CG2	ILE- 166	3.84	0	Hydrophobic	false
C13	CD1	LEU- 167	4.21	0	Hydrophobic	false
C10	CD1	LEU- 167	4.06	0	Hydrophobic	false
O20	N	ASP- 168	3.11	160.56	H-Bond (Protein Donor)	false
C32	CB	ASP- 168	4.01	0	Hydrophobic	false
C5	CE1	PHE- 169	3.41	0	Hydrophobic	false