scPDB - 3bv3 entry

Protein Data Bank Entry:

PDB ID : 3bv3

Resolution :2.590 Å

Experimental Method : X-ray

Deposition Date : 2008-01-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	9.340	9.340	9.340	0.000	9.340	1

List of CHEMBLId :

CHEMBL408150

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:	45.282
Number of residues:	43
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.400	405.000

% Hydrophobic	% Polar
61.67	38.33
According to VolSite

Ligand :

HET Code:	P39
Formula:	C34H35N7O3
Molecular weight:	589.687 g/mol
DrugBank ID:	-
Buried Surface Area:	64.91 %
Polar Surface area:	112.89 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	6
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-0.845023	36.9832	19.8755

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
C20	CG2	VAL- 30	3.68	0	Hydrophobic	false
C10	CB	ALA- 51	3.97	0	Hydrophobic	false
C29	CB	ALA- 51	3.81	0	Hydrophobic	false
C26	CD	LYS- 53	4.14	0	Hydrophobic	false
C25	CB	LYS- 53	3.66	0	Hydrophobic	false
DuAr	NZ	LYS- 53	3.84	143.05	Pi/Cation	false
C38	CG	GLU- 71	3.68	0	Hydrophobic	false
C43	CD2	LEU- 74	4.44	0	Hydrophobic	false
C26	CD1	LEU- 75	3.93	0	Hydrophobic	false
C33	CD2	LEU- 75	4.01	0	Hydrophobic	false
C41	CG1	VAL- 83	3.61	0	Hydrophobic	false
C34	CG2	ILE- 84	4.08	0	Hydrophobic	false
C10	CD1	ILE- 84	4.17	0	Hydrophobic	false
C28	CD1	ILE- 84	3.6	0	Hydrophobic	false
C25	CB	LEU- 104	3.56	0	Hydrophobic	false
N22	OG1	THR- 106	3.32	131.05	H-Bond (Ligand Donor)	false
C29	CG2	THR- 106	3.76	0	Hydrophobic	false
C24	CG2	THR- 106	3.47	0	Hydrophobic	false
C16	CD2	LEU- 108	3.54	0	Hydrophobic	false
C10	CG	MET- 109	3.7	0	Hydrophobic	false
O12	N	MET- 109	2.53	152.59	H-Bond (Protein Donor)	false
C15	CB	ALA- 111	4.13	0	Hydrophobic	false
C43	CD1	ILE- 141	3.79	0	Hydrophobic	false
C43	CG2	ILE- 146	3.94	0	Hydrophobic	false
C41	CG2	ILE- 166	3.68	0	Hydrophobic	false
O32	N	ASP- 168	3.33	160.33	H-Bond (Protein Donor)	false
C44	CB	ASP- 168	4.48	0	Hydrophobic	false
C36	CB	ASP- 168	3.48	0	Hydrophobic	false
N2	N	LEU- 171	3.03	176.03	H-Bond (Protein Donor)	false