scPDB - 3zm4 entry

Protein Data Bank Entry:

PDB ID : 3zm4

Resolution :2.370 Å

Experimental Method : X-ray

Deposition Date : 2013-02-05

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:	39.037
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.246	580.500

% Hydrophobic	% Polar
51.74	48.26
According to VolSite

Ligand :

HET Code:	22T
Formula:	C13H14ClN2O2
Molecular weight:	265.715 g/mol
DrugBank ID:	-
Buried Surface Area:	71.84 %
Polar Surface area:	54.94 Å2

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

Mass center Coordinates

X	Y	Z
-18.4366	28.4011	-3.14922

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
CL21	CB	LEU- 74	3.91	0	Hydrophobic	false
C13	CD1	LEU- 74	3.94	0	Hydrophobic	false
C8	CG2	VAL- 82	3.89	0	Hydrophobic	false
C5	CG2	VAL- 82	3.78	0	Hydrophobic	false
C9	CG1	VAL- 82	3.96	0	Hydrophobic	false
C10	CB	ALA- 95	4.21	0	Hydrophobic	false
N20	O	GLU- 144	2.71	156.7	H-Bond (Ligand Donor)	false
O13	N	MET- 146	2.81	178.11	H-Bond (Protein Donor)	false
N1	O	SER- 194	3	134.58	H-Bond (Ligand Donor)	false
C9	CD1	LEU- 197	3.69	0	Hydrophobic	false
C14	CD2	LEU- 197	4.01	0	Hydrophobic	false
C8	SG	CYS- 207	4.44	0	Hydrophobic	false