scPDB - 2wue entry

Protein Data Bank Entry:

PDB ID : 2wue

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2009-10-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase
ID:	HSAD_MYCTU
AC:	P9WNH5
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	3.7.1.17

Chains:

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

Ligand binding site composition:

B-Factor:	28.277
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.415	779.625

% Hydrophobic	% Polar
51.95	48.05
According to VolSite

Ligand :

HET Code:	KEK
Formula:	C15H14ClO4
Molecular weight:	293.722 g/mol
DrugBank ID:	-
Buried Surface Area:	66.62 %
Polar Surface area:	74.27 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	1
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
11.3523	-40.6206	9.7682

Binding mode :

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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
O20	N	GLY- 45	2.75	141.2	H-Bond (Protein Donor)	false
O16	N	GLY- 46	3.28	122.48	H-Bond (Protein Donor)	false
O17	N	GLY- 46	3.42	170.21	H-Bond (Protein Donor)	false
O17	ND2	ASN- 54	3.08	129.38	H-Bond (Protein Donor)	false
C11	CB	ALA- 114	4.02	0	Hydrophobic	false
O20	N	LEU- 115	2.84	152.25	H-Bond (Protein Donor)	false
C06	CD1	LEU- 115	4.05	0	Hydrophobic	false
C08	CB	LEU- 115	3.84	0	Hydrophobic	false
C03	CG2	VAL- 155	3.8	0	Hydrophobic	false
CL	CG2	VAL- 155	3.98	0	Hydrophobic	false
C08	CD1	LEU- 158	4.4	0	Hydrophobic	false
CL	CD1	LEU- 158	3.57	0	Hydrophobic	false
C19	CZ	PHE- 173	3.93	0	Hydrophobic	false
C05	SD	MET- 208	3.57	0	Hydrophobic	false
C08	CE	MET- 208	3.94	0	Hydrophobic	false
C06	CE	MET- 208	3.44	0	Hydrophobic	false
CL	CG1	VAL- 243	3.94	0	Hydrophobic	false
C11	CG1	VAL- 243	3.88	0	Hydrophobic	false