Structure of PDB 8iqu Chain A Binding Site BS01

Receptor Information
>8iqu Chain A (length=545) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSIPSMLRQCVNLHPDGTAFTYIDYERDSEGISESLTWSQVYRRTLNVAA
EVRRHAAIGDRAVILAPQGLDYIVAFLGALQAGLIAVPLSAPLDERVDAV
VRDAKPNVVLTTSAIMGDSPPTVAVDQLDLDSPIVDDSLQTTAYLQYTRT
PAGVMITYKNILANFQQMISAYFADTGAVPPLDLFIMSWLPFYHDMGLVL
GVCAPIIVGCGAVLTSPVAFLQRPARWLQLMAREGQAFSAAPNFAFELTA
AKAIDDDLAGLDLGRIKTILCGSERVHPATLKRFVDRFSRFNLREFAIRP
AYGLAEATVYVATSQAGQPPEIRYFEPHELSAGQAKPCATGAGTALVSYP
LPQSPIVRIVDPNTNTECPPGTIGEIWVHGDNVAGGYWEKPDETERTFGG
ALVAPSAGTPVGPWLRTGDSGFVSEDKFFIIGRIKDLLIVYGRNHSPDDI
EATIQEITRGRCAAIAVPSNGVEKLVAIVELNNDTERLSFVTREVTSAIS
TSHGLSVSDLVLVAPGSIPITTSGKVRRAECVKLYRHNEFTRLDA
Ligand information
Ligand ID649
InChIInChI=1S/C27H38N6O8S/c28-25-22-26(30-17-29-25)33(18-31-22)27-24(36)23(35)20(41-27)16-40-42(37,38)32-21(34)14-10-5-3-1-2-4-6-11-15-39-19-12-8-7-9-13-19/h7-9,12-13,17-18,20,23-24,27,35-36H,1-6,10-11,14-16H2,(H,32,34)(H2,28,29,30)/t20-,23-,24-,27-/m1/s1
InChIKeyVLRIGNDIFPKPGQ-ZCIWVVNKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(CCCCCCCCOc1ccccc1)CC(NS(=O)(=O)OCC2OC(C(C2O)O)n3cnc4c3ncnc4N)=O
OpenEye OEToolkits 2.0.4c1ccc(cc1)OCCCCCCCCCCC(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)CCCCCCCCCCOc4ccccc4)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCCCCCCCCOc4ccccc4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.4c1ccc(cc1)OCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
FormulaC27 H38 N6 O8 S
Name5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine
ChEMBLCHEMBL4784453
DrugBank
ZINCZINC000584905320
PDB chain8iqu Chain A Residue 601 [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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PDB8iqu Structural basis for the development of potential inhibitors targeting FadD23 from Mycobacterium tuberculosis.
Resolution2.64 Å
Binding residue
(original residue number in PDB)		M195 I196 D222 M223 L227 F265 S300 E301 R302 A328 Y329 G330 L331 A332 V336 D446
Binding residue
(residue number reindexed from 1)		M168 I169 D195 M196 L200 F238 S273 E274 R275 A301 Y302 G303 L304 A305 V309 D419
Annotation score2
Enzymatic activity
Enzyme Commision number 6.2.1.57: long-chain fatty acid adenylase/transferase FadD23.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0070566 adenylyltransferase activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006633 fatty acid biosynthetic process
GO:0008610 lipid biosynthetic process
GO:0046506 sulfolipid biosynthetic process
GO:0071766 Actinobacterium-type cell wall biogenesis
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8iqu, PDBe:8iqu, PDBj:8iqu
PDBsum8iqu
PubMed37522751
UniProtP9WQ47|FAA23_MYCTU Long-chain-fatty-acid--AMP ligase FadD23 (Gene Name=fadD23)

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