scPDB - 3kc3 entry

Protein Data Bank Entry:

PDB ID : 3kc3

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2009-10-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	MAP kinase-activated protein kinase 2
ID:	MAPK2_HUMAN
AC:	P49137
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

Chain Name:	Percentage of Residues within binding site
I	100 %

Ligand binding site composition:

B-Factor:	66.163
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.052	681.750

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

Ligand :

HET Code:	MK2
Formula:	C19H14N6O
Molecular weight:	342.354 g/mol
DrugBank ID:	-
Buried Surface Area:	67.03 %
Polar Surface area:	105.65 Å2

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

Mass center Coordinates

X	Y	Z
-18.1171	-11.8373	-68.6121

Binding mode :

What is Poseview ?

2D View
3D View

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
C4	CD2	LEU- 70	4.32	0	Hydrophobic	false
C16	CB	LEU- 70	4.22	0	Hydrophobic	false
C5	CG2	VAL- 78	3.43	0	Hydrophobic	false
C8	CG1	VAL- 78	3.81	0	Hydrophobic	false
N22	NZ	LYS- 93	3.12	152.22	H-Bond (Protein Donor)	false
N21	O	LEU- 141	2.8	134.39	H-Bond (Ligand Donor)	false
N23	N	LEU- 141	3.18	158.72	H-Bond (Protein Donor)	false
C4	CB	ASP- 142	4.13	0	Hydrophobic	false
C16	CD1	LEU- 193	3.42	0	Hydrophobic	false
N24	OG1	THR- 206	3.16	153.7	H-Bond (Protein Donor)	false
C5	CB	ASP- 207	4.24	0	Hydrophobic	false