scPDB - 3uib entry

Protein Data Bank Entry:

PDB ID : 3uib

Resolution :2.650 Å

Experimental Method : X-ray

Deposition Date : 2011-11-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Putative mitogen-activated protein kinase
ID:	Q4QHJ8_LEIMA
AC:	Q4QHJ8
Organism:	Leishmania major
Reign:	Eukaryota
TaxID:	5664
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	87.250
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.994	533.250

% Hydrophobic	% Polar
51.27	48.73
According to VolSite

Ligand :

HET Code:	SB2
Formula:	C21H16FN3OS
Molecular weight:	377.435 g/mol
DrugBank ID:	DB08521
Buried Surface Area:	60.28 %
Polar Surface area:	77.84 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
5.59059	30.168	39.2343

Binding mode :

What is Poseview ?

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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
CB3	CB	ALA- 49	4.17	0	Hydrophobic	false
CD6	CD	LYS- 51	4.22	0	Hydrophobic	false
CD2	CB	LYS- 51	3.74	0	Hydrophobic	false
CD4	CD1	LEU- 82	4.12	0	Hydrophobic	false
FD3	CD1	LEU- 82	4.29	0	Hydrophobic	false
CB3	CD2	LEU- 91	4.13	0	Hydrophobic	false
CD5	CD2	LEU- 91	3.76	0	Hydrophobic	false
FD3	CD2	LEU- 93	3.75	0	Hydrophobic	false
CD3	CB	LEU- 110	4.16	0	Hydrophobic	false
FD3	CD1	LEU- 110	3.93	0	Hydrophobic	false
FD3	CG2	THR- 112	3.38	0	Hydrophobic	false
NB1	N	MET- 115	2.95	160.99	H-Bond (Protein Donor)	false
CB3	CG	MET- 115	4.38	0	Hydrophobic	false
C1	CB	ASN- 163	4.28	0	Hydrophobic	false
CA3	CB	ASN- 163	4.29	0	Hydrophobic	false
CA5	CD2	LEU- 165	4.4	0	Hydrophobic	false
CB4	CD1	LEU- 165	3.85	0	Hydrophobic	false
CA6	SG	CYS- 175	3.8	0	Hydrophobic	false
C1	CB	ASP- 176	4.19	0	Hydrophobic	false
CA2	CB	ASP- 176	3.98	0	Hydrophobic	false