scPDB - 2p55 entry

Protein Data Bank Entry:

PDB ID : 2p55

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2007-03-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Dual specificity mitogen-activated protein kinase kinase 1
ID:	MP2K1_HUMAN
AC:	Q02750
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.12.2

Chains:

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

Ligand binding site composition:

B-Factor:	63.292
Number of residues:	32
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:	ATP
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.930	806.625

% Hydrophobic	% Polar
48.95	51.05
According to VolSite

Ligand :

HET Code:	MRA
Formula:	C17H13F3N2O3
Molecular weight:	350.292 g/mol
DrugBank ID:	DB08208
Buried Surface Area:	68.49 %
Polar Surface area:	70.59 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
49.4764	27.5344	-5.85128

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
O1	NZ	LYS- 97	3.09	145.83	H-Bond (Protein Donor)	false
F3	CD	LYS- 97	3.41	0	Hydrophobic	false
C14	CD2	LEU- 115	4.22	0	Hydrophobic	false
F2	CD2	LEU- 115	4.33	0	Hydrophobic	false
C5	CD2	LEU- 118	3.74	0	Hydrophobic	false
C8	CB	VAL- 127	3.7	0	Hydrophobic	false
C3	CD1	ILE- 141	4.15	0	Hydrophobic	false
C9	CD1	ILE- 141	4.31	0	Hydrophobic	false
F1	CD1	ILE- 141	4.37	0	Hydrophobic	false
F3	CD1	ILE- 141	3.5	0	Hydrophobic	false
C2	CG2	ILE- 141	3.85	0	Hydrophobic	false
C1	SD	MET- 143	3.64	0	Hydrophobic	false
C7	CB	CYS- 207	4.41	0	Hydrophobic	false
C7	CE2	PHE- 209	4.03	0	Hydrophobic	false
C4	CG2	VAL- 211	4.39	0	Hydrophobic	false
F2	CG2	VAL- 211	3.77	0	Hydrophobic	false
C13	CB	SER- 212	4.35	0	Hydrophobic	false
C13	CD1	LEU- 215	3.45	0	Hydrophobic	false
C13	CD1	LEU- 215	3.45	0	Hydrophobic	false
C12	CG1	ILE- 216	4.27	0	Hydrophobic	false
C11	CE	MET- 219	3.5	0	Hydrophobic	false
O3	O2G	ATP- 9001	3.28	131.48	H-Bond (Ligand Donor)	false
O3	O3G	ATP- 9001	3	157.31	H-Bond (Ligand Donor)	false