scPDB - 3m42 entry

Protein Data Bank Entry:

PDB ID : 3m42

Resolution :2.680 Å

Experimental Method : X-ray

Deposition Date : 2010-03-10

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:	47.351
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.823	540.000

% Hydrophobic	% Polar
44.38	55.63
According to VolSite

Ligand :

HET Code:	HGF
Formula:	C22H20N4O3
Molecular weight:	388.419 g/mol
DrugBank ID:	-
Buried Surface Area:	61.94 %
Polar Surface area:	89.13 Å2

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

Mass center Coordinates

X	Y	Z
37.5597	4.79838	16.5772

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
C10	CB	LEU- 70	4.1	0	Hydrophobic	false
C12	CB	LEU- 70	3.82	0	Hydrophobic	false
C40	CG2	VAL- 78	4.44	0	Hydrophobic	false
C37	CG2	VAL- 78	3.93	0	Hydrophobic	false
C4	CG1	VAL- 78	4.11	0	Hydrophobic	false
C5	CB	ALA- 91	4.02	0	Hydrophobic	false
O49	NZ	LYS- 93	3.06	131.87	H-Bond (Protein Donor)	false
C33	CG2	VAL- 118	3.99	0	Hydrophobic	false
C35	CE	MET- 138	3.62	0	Hydrophobic	false
N8	N	LEU- 141	3.16	146.44	H-Bond (Protein Donor)	false
C25	CG	GLU- 145	4.12	0	Hydrophobic	false
C29	CG	GLU- 145	4.31	0	Hydrophobic	false
C22	CD2	LEU- 193	4.47	0	Hydrophobic	false
C10	CD1	LEU- 193	3.64	0	Hydrophobic	false
C37	CB	THR- 206	4.04	0	Hydrophobic	false
C35	CG2	THR- 206	3.96	0	Hydrophobic	false
N46	OD1	ASP- 207	2.77	147.09	H-Bond (Ligand Donor)	false