scPDB - 3r2b entry

Protein Data Bank Entry:

PDB ID : 3r2b

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2011-03-14

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
A	100 %

Ligand binding site composition:

B-Factor:	86.743
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.126	556.875

% Hydrophobic	% Polar
52.12	47.88
According to VolSite

Ligand :

HET Code:	05B
Formula:	C22H22N5O3
Molecular weight:	404.442 g/mol
DrugBank ID:	-
Buried Surface Area:	59.47 %
Polar Surface area:	105.74 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	6
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
-6.3839	-55.3087	10.406

Binding mode :

What is Poseview ?

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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
C29	CD1	LEU- 70	3.7	0	Hydrophobic	false
C23	CG	LEU- 70	3.66	0	Hydrophobic	false
C27	CD1	LEU- 70	3.3	0	Hydrophobic	false
C25	CB	LEU- 70	3.72	0	Hydrophobic	false
C7	CG2	VAL- 78	4.38	0	Hydrophobic	false
C23	CB	ALA- 91	4.18	0	Hydrophobic	false
O10	NZ	LYS- 93	3.27	154.01	H-Bond (Protein Donor)	false
C24	SG	CYS- 140	3.58	0	Hydrophobic	false
N19	N	LEU- 141	3.12	131.69	H-Bond (Protein Donor)	false
C22	CB	LEU- 141	4.17	0	Hydrophobic	false
C27	CB	ASP- 142	4.04	0	Hydrophobic	false
C25	CD1	LEU- 193	3.98	0	Hydrophobic	false
N3	OD1	ASP- 207	3.27	128.54	H-Bond (Ligand Donor)	false