Structure of PDB 5jzs Chain B Binding Site BS01

Receptor Information
>5jzs Chain B (length=284) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTFESTSRFAEVDVDGPLKLHYHEAGVGNDQTVVLLHGGGPGAASWTNFS
RNIAVLARHFHVLAVDQPGYGHSDKRAEHGQFNRYAAMALKGLFDQLGLG
RVPLVGNSLGGGTAVRFALDYPARAGRLVLMGPGGLSINLFAPDPTEGVK
RLSKFSVAPTRENLEAFLRVMVYDKNLITPELVDQRFALASTPESLTATR
AMGKSFAGADFEAGMMWREVYRLRQPVLLIWGREDRVNPLDGALVALKTI
PRAQLHVFGQCGHWVQVEKFDEFNKLTIEFLGGG
Ligand information
Ligand IDFGZ
InChIInChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
InChIKeyAULKDLUOQCUNOK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1cc(Cl)c(O)c(Cl)c1)O
OpenEye OEToolkits 2.0.4c1c(cc(c(c1Cl)O)Cl)C(=O)O
CACTVS 3.385OC(=O)c1cc(Cl)c(O)c(Cl)c1
FormulaC7 H4 Cl2 O3
Name3,5-dichloro-4-hydroxybenzoic acid
ChEMBL
DrugBank
ZINCZINC000000156492
PDB chain5jzs Chain B Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5jzs Investigation of the mycobacterial enzyme HsaD as a potential novel target for anti-tubercular agents using a fragment-based drug design approach.
Resolution2.27 Å
Binding residue
(original residue number in PDB)		G45 S114 G154 V155 L158 V243
Binding residue
(residue number reindexed from 1)		G39 S108 G148 V149 L152 V237
Annotation score2
Binding affinityMOAD: ic50=0.54mM
PDBbind-CN: -logKd/Ki=3.27,IC50=0.54mM
Enzymatic activity
Catalytic site (original residue number in PDB) G45 G46 G48 N113 S114 L115 R192 D241 H269 W270
Catalytic site (residue number reindexed from 1) G39 G40 G42 N107 S108 L109 R186 D235 H263 W264
Enzyme Commision number 3.7.1.17: 4,5-9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase.
3.7.1.8: 2,6-dioxo-6-phenylhexa-3-enoate hydrolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005515 protein binding
GO:0016787 hydrolase activity
GO:0018774 2,6-dioxo-6-phenylhexa-3-enoate hydrolase activity
GO:0102296 4,5-9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase activity
Biological Process
GO:0006694 steroid biosynthetic process
GO:0016042 lipid catabolic process
GO:0051701 biological process involved in interaction with host
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5jzs, PDBe:5jzs, PDBj:5jzs
PDBsum5jzs
PubMed28380256
UniProtP9WNH5|HSAD_MYCTU 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase (Gene Name=hsaD)

[Back to BioLiP]