scPDB - 4o2z entry

Protein Data Bank Entry:

PDB ID : 4o2z

Resolution :2.710 Å

Experimental Method : X-ray

Deposition Date : 2013-12-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Mitogen-activated protein kinase
ID:	E9BA99_LEIDB
AC:	E9BA99
Organism:	Leishmania donovani
Reign:	Eukaryota
TaxID:	981087
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	91.318
Number of residues:	40
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.183	1512.000

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

Ligand :

HET Code:	046
Formula:	C28H31F3N7O3
Molecular weight:	570.586 g/mol
DrugBank ID:	-
Buried Surface Area:	63.93 %
Polar Surface area:	104.13 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-14.5115	-10.5774	-21.0122

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
C41	CD1	LEU- 53	4	0	Hydrophobic	false
C47	CD2	LEU- 53	4.18	0	Hydrophobic	false
O34	OG	SER- 74	3.16	156.21	H-Bond (Protein Donor)	false
N36	OG	SER- 74	3.44	130.45	H-Bond (Protein Donor)	false
C41	CB	SER- 74	4.34	0	Hydrophobic	false
C32	CB	LYS- 76	4.34	0	Hydrophobic	false
C22	CD	LYS- 76	3.79	0	Hydrophobic	false
C9	CG	GLU- 94	3.61	0	Hydrophobic	false
N14	OE2	GLU- 94	3.24	159.92	H-Bond (Ligand Donor)	false
C7	CE	MET- 97	3.65	0	Hydrophobic	false
C12	CG	MET- 98	4.33	0	Hydrophobic	false
F3	CE2	PHE- 101	4.05	0	Hydrophobic	false
F3	CD2	LEU- 106	3.79	0	Hydrophobic	false
C25	CD2	LEU- 107	4.46	0	Hydrophobic	false
C27	CD2	LEU- 107	3.62	0	Hydrophobic	false
N36	OG1	THR- 130	3.28	158.31	H-Bond (Protein Donor)	false
C22	CG2	THR- 130	4.45	0	Hydrophobic	false
N39	N	MET- 133	3.12	165.05	H-Bond (Protein Donor)	false
N43	O	MET- 133	2.9	169.18	H-Bond (Ligand Donor)	false
F3	CD1	LEU- 166	4	0	Hydrophobic	false
N61	O	ALA- 172	3.26	138.12	H-Bond (Ligand Donor)	false
N61	O	HIS- 173	3.09	128.82	H-Bond (Ligand Donor)	false
C47	CG2	VAL- 182	4.27	0	Hydrophobic	false
F1	CG2	ILE- 191	3.93	0	Hydrophobic	false
C27	CB	ILE- 192	3.89	0	Hydrophobic	false
C29	CD1	ILE- 192	4.1	0	Hydrophobic	false
C9	CB	ASP- 193	3.63	0	Hydrophobic	false