scPDB - 4an9 entry

Protein Data Bank Entry:

PDB ID : 4an9

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2012-03-16

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:	43.632
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:	ACP
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
1.022	857.250

% Hydrophobic	% Polar
51.57	48.43
According to VolSite

Ligand :

HET Code:	2P7
Formula:	C16H12F3IN2O2
Molecular weight:	448.178 g/mol
DrugBank ID:	-
Buried Surface Area:	69.05 %
Polar Surface area:	52.57 Å2

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

Mass center Coordinates

X	Y	Z
-27.5457	-21.9678	-4.03667

Binding mode :

What is Poseview ?

2D View
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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
O16	NZ	LYS- 97	2.53	144.48	H-Bond (Protein Donor)	false
F24	CD	LYS- 97	3.89	0	Hydrophobic	false
F23	CD2	LEU- 115	3.7	0	Hydrophobic	false
F22	CD2	LEU- 115	4.41	0	Hydrophobic	false
I1	CD1	LEU- 118	4.38	0	Hydrophobic	false
F23	CD1	LEU- 118	4.4	0	Hydrophobic	false
C7	CD1	LEU- 118	3.65	0	Hydrophobic	false
I1	CB	VAL- 127	4.08	0	Hydrophobic	false
C5	CD1	ILE- 141	3.9	0	Hydrophobic	false
F24	CG2	ILE- 141	3.47	0	Hydrophobic	false
F23	CD1	ILE- 141	3.94	0	Hydrophobic	false
C2	CE	MET- 143	4.39	0	Hydrophobic	false
I1	CE	MET- 143	4.43	0	Hydrophobic	false
C3	SD	MET- 143	3.64	0	Hydrophobic	false
C19	CB	ASP- 190	4.29	0	Hydrophobic	false
O21	OD2	ASP- 190	2.5	152.79	H-Bond (Ligand Donor)	false
O21	ND2	ASN- 195	3.19	128.19	H-Bond (Protein Donor)	false
I1	CB	CYS- 207	4.15	0	Hydrophobic	false
C2	CB	CYS- 207	4.15	0	Hydrophobic	false
C19	CB	ASP- 208	4.38	0	Hydrophobic	false
I1	CE1	PHE- 209	3.95	0	Hydrophobic	false
C6	CG2	VAL- 211	4.4	0	Hydrophobic	false
F23	CG2	VAL- 211	3.25	0	Hydrophobic	false
F22	CB	SER- 212	3.76	0	Hydrophobic	false
C11	CD1	LEU- 215	3.58	0	Hydrophobic	false
C11	CD1	LEU- 215	3.58	0	Hydrophobic	false
C13	SD	MET- 219	4.02	0	Hydrophobic	false