Structure of PDB 5cwa Chain A Binding Site BS01

Receptor Information
>5cwa Chain A (length=505) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLAATTSREDFRLLAAEHRVVPVTRKVLADSETPLSAYRKLAANRPGTF
LLESAENGRSWSRWSFIGAGAPTALTVREGQAVWLGAVPKDAPTGGDPLR
ALQVTLELLATADPGLPPLSGGMVGFFAYDMVRRLERLPERAVDDLCLPD
MLLLLATDVAAVDHHEGTITLIANAVNWNGTDERVDWAYDDAVARLDVMT
AALGQPLPSTVATFSRPEPRHRAQRTVEEYGAIVEYLVDQIAAGEAFQVV
PSQRFEMDTDVDPIDVYRILRVTNPSPYMYLLQVPNSDGAVDFSIVGSSP
EALVTVHEGWATTHPIAGTRWRGRTDDEDVLLEKELLADDKERAEHLMLV
DLGRNDLGRVCTPGTVRVEDYSHIERYSHVMHLVSTVTGKLGEGRTALDA
VTACFPAGTLSGAPKVRAMELIEEVEKTRRGLYGGVVGYLDFAGNADFAI
AIRTALMRNGTAYVQAGGGVVADSNGSYEYNEARNKARAVLNAIAAAETL
AAPGA
Ligand information
Ligand ID0GA
InChIInChI=1S/C11H10O6/c1-2-7(11(15)16)17-8-5-3-4-6(9(8)12)10(13)14/h2-5,12H,1H3,(H,13,14)(H,15,16)/b7-2-
InChIKeyMPHSNGOSXHODDD-UQCOIBPSSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC=C(Oc1cccc(C(O)=O)c1O)C(O)=O
OpenEye OEToolkits 1.7.6CC=C(C(=O)O)Oc1cccc(c1O)C(=O)O
OpenEye OEToolkits 1.7.6C/C=C(/C(=O)O)\Oc1cccc(c1O)C(=O)O
CACTVS 3.370C/C=C(Oc1cccc(C(O)=O)c1O)/C(O)=O
ACDLabs 12.01O=C(O)c1cccc(O/C(C(=O)O)=C\C)c1O
FormulaC11 H10 O6
Name3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid
ChEMBLCHEMBL4171648
DrugBank
ZINCZINC000095920611
PDB chain5cwa Chain A Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5cwa Structure and inhibition of subunit I of the anthranilate synthase complex of Mycobacterium tuberculosis and expression of the active complex.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y439 I458 A472 G473 K492
Binding residue
(residue number reindexed from 1)		Y433 I452 A466 G467 K486
Annotation score1
Binding affinityMOAD: ic50=17uM
PDBbind-CN: -logKd/Ki=4.77,IC50=17uM
Enzymatic activity
Catalytic site (original residue number in PDB) Q254 E307 A323 E351 H388 T415 Y439 R459 G475 E488 K492
Catalytic site (residue number reindexed from 1) Q248 E301 A317 E345 H382 T409 Y433 R453 G469 E482 K486
Enzyme Commision number 4.1.3.27: anthranilate synthase.
Gene Ontology
Molecular Function
GO:0004049 anthranilate synthase activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0000162 tryptophan biosynthetic process
GO:0009058 biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5cwa, PDBe:5cwa, PDBj:5cwa
PDBsum5cwa
PubMed26527146
UniProtP9WFX2|TRPE_MYCTO Anthranilate synthase component 1 (Gene Name=trpE)

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