scPDB - 3e93 entry

Protein Data Bank Entry:

PDB ID : 3e93

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2008-08-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.850	8.850	8.850	0.000	8.850	1

List of CHEMBLId :

CHEMBL485285

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:	35.996
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.450	1029.375

% Hydrophobic	% Polar
36.39	63.61
According to VolSite

Ligand :

HET Code:	19B
Formula:	C30H33N4O3
Molecular weight:	497.608 g/mol
DrugBank ID:	-
Buried Surface Area:	62.18 %
Polar Surface area:	84.21 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	6
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
42.2591	30.9493	34.476

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
C5	CG2	VAL- 30	4.35	0	Hydrophobic	false
C21	CG1	VAL- 38	4.46	0	Hydrophobic	false
C4	CG1	VAL- 38	3.76	0	Hydrophobic	false
C21	CB	ALA- 51	3.87	0	Hydrophobic	false
C7	CB	ALA- 51	3.73	0	Hydrophobic	false
C1	CB	ALA- 51	3.83	0	Hydrophobic	false
C21	CB	LYS- 53	3.65	0	Hydrophobic	false
N24	OE2	GLU- 71	2.87	160.17	H-Bond (Ligand Donor)	false
C28	CG	GLU- 71	3.84	0	Hydrophobic	false
C32	CD1	LEU- 74	3.91	0	Hydrophobic	false
C33	CD2	LEU- 74	4.49	0	Hydrophobic	false
C29	CD2	LEU- 74	3.86	0	Hydrophobic	false
C34	CD1	LEU- 74	3.76	0	Hydrophobic	false
C27	CD2	LEU- 75	4.13	0	Hydrophobic	false
C23	CD1	LEU- 75	3.6	0	Hydrophobic	false
C35	CG1	VAL- 83	3.77	0	Hydrophobic	false
C27	CG2	ILE- 84	4.34	0	Hydrophobic	false
C33	CG2	ILE- 84	3.89	0	Hydrophobic	false
C23	CD1	LEU- 104	4.47	0	Hydrophobic	false
C20	CB	LEU- 104	4.18	0	Hydrophobic	false
C18	CG2	THR- 106	3.72	0	Hydrophobic	false
C11	CD1	LEU- 108	3.8	0	Hydrophobic	false
O8	N	MET- 109	2.98	159.78	H-Bond (Protein Donor)	false
N6	N	MET- 109	2.86	151.99	H-Bond (Protein Donor)	false
C35	CD1	ILE- 141	3.9	0	Hydrophobic	false
C36	CG2	ILE- 141	3.98	0	Hydrophobic	false
C36	CG2	ILE- 146	3.93	0	Hydrophobic	false
C35	CG2	ILE- 166	3.97	0	Hydrophobic	false
C17	CD1	LEU- 167	3.97	0	Hydrophobic	false
C7	CD1	LEU- 167	3.94	0	Hydrophobic	false
O25	N	ASP- 168	2.96	166.64	H-Bond (Protein Donor)	false
C33	CB	ASP- 168	4.48	0	Hydrophobic	false
C32	CB	ASP- 168	3.52	0	Hydrophobic	false
C4	CE1	PHE- 169	3.26	0	Hydrophobic	false
C10	CE1	PHE- 169	3.5	0	Hydrophobic	false