scPDB - 2wug entry

Protein Data Bank Entry:

PDB ID : 2wug

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
A	100 %

Ligand binding site composition:

B-Factor:	20.552
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.386	847.125

% Hydrophobic	% Polar
48.21	51.79
According to VolSite

Ligand :

HET Code:	HPK
Formula:	C12H9O4
Molecular weight:	217.197 g/mol
DrugBank ID:	DB07911
Buried Surface Area:	67.53 %
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:	5

Mass center Coordinates

X	Y	Z
-9.59631	-19.0542	34.5918

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
OA4	N	GLY- 45	2.97	152.18	H-Bond (Protein Donor)	false
OA1	N	GLY- 46	3.29	151.01	H-Bond (Protein Donor)	false
OA1	ND2	ASN- 54	3.38	151.28	H-Bond (Protein Donor)	false
CA5	CB	ALA- 114	4.08	0	Hydrophobic	false
CB3	CD1	LEU- 115	4.3	0	Hydrophobic	false
CB2	CB	LEU- 115	4	0	Hydrophobic	false
OA4	N	LEU- 115	2.92	136.33	H-Bond (Protein Donor)	false
CB5	CG2	VAL- 155	3.73	0	Hydrophobic	false
CB2	CD2	LEU- 158	4.43	0	Hydrophobic	false
OA2	CZ	ARG- 192	3.9	0	Ionic (Protein Cationic)	false
OA2	NH2	ARG- 192	3.21	168.53	H-Bond (Protein Donor)	false
CB2	CE	MET- 208	3.83	0	Hydrophobic	false
CB3	SD	MET- 208	3.48	0	Hydrophobic	false
CB6	CG1	VAL- 243	4.08	0	Hydrophobic	false
CA5	CG1	VAL- 243	4.11	0	Hydrophobic	false