scPDB - 3pp1 entry

Protein Data Bank Entry:

PDB ID : 3pp1

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2010-11-23

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:	50.272
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:	ATP
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
1.000	826.875

% Hydrophobic	% Polar
55.51	44.49
According to VolSite

Ligand :

HET Code:	IZG
Formula:	C17H15F2IN4O4
Molecular weight:	504.227 g/mol
DrugBank ID:	DB12241
Buried Surface Area:	73.41 %
Polar Surface area:	105.47 Å2

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

Mass center Coordinates

X	Y	Z
-32.7876	29.6294	5.61989

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
O10	NZ	LYS- 97	3.2	164.69	H-Bond (Protein Donor)	false
O12	NZ	LYS- 97	3.26	127.93	H-Bond (Protein Donor)	false
O14	NZ	LYS- 97	2.9	134.93	H-Bond (Protein Donor)	false
F25	CD	LYS- 97	3.51	0	Hydrophobic	false
F27	CD2	LEU- 115	3.55	0	Hydrophobic	false
F27	CD1	LEU- 118	4.33	0	Hydrophobic	false
C20	CD2	LEU- 118	3.82	0	Hydrophobic	false
I22	CB	VAL- 127	4	0	Hydrophobic	false
C18	CD1	ILE- 141	4.25	0	Hydrophobic	false
F27	CD1	ILE- 141	4.24	0	Hydrophobic	false
F25	CG2	ILE- 141	3.53	0	Hydrophobic	false
I22	CE	MET- 143	4.43	0	Hydrophobic	false
C23	CE	MET- 143	3.68	0	Hydrophobic	false
F25	SD	MET- 143	3.93	0	Hydrophobic	false
I22	CB	CYS- 207	4.42	0	Hydrophobic	false
C21	CB	CYS- 207	4.32	0	Hydrophobic	false
I22	CZ	PHE- 209	4.1	0	Hydrophobic	false
F27	CG2	VAL- 211	3.46	0	Hydrophobic	false
O29	N	VAL- 211	2.95	132.7	H-Bond (Protein Donor)	false
O29	N	SER- 212	3.17	154.09	H-Bond (Protein Donor)	false
C1	CD2	LEU- 215	3.86	0	Hydrophobic	false
C1	CG1	ILE- 216	3.53	0	Hydrophobic	false
O12	O1A	ATP- 400	2.6	137.45	H-Bond (Ligand Donor)	false