Structure of PDB 8hd4 Chain A Binding Site BS01

Receptor Information
>8hd4 Chain A (length=537) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSIPSMLRQCVNLHPDGTAFTYIDYERDSEGISESLTWSQVYRRTLNVAA
EVRRHAAIGDRAVILAPQGLDYIVAFLGALQAGLIAVPLSAPDERVDAVV
RDAKPNVVLTTSAISPPTVAVDQLDLDSPIDSLQTTAYLQYTPAGVMITY
KNILANFQQMISAYFADTGAVPPLDLFIMSWLPFYHDMGLVLGVCAPIIV
GCGAVLTSPVAFLQRPARWLQLMAREGQAFSAAPNFAFELTAAKAIDDDL
AGLDLGRIKTILCGSERVHPATLKRFVDRFSRFNLREFAIRPAYGLAEAT
VYVATSQAGQPPEIRYFEPHELSAGQAKPCATGAGTALVSYPLPQSPIVR
IVDPNTNTECPPGTIGEIWVHGDNVAGGYWEKPDETERTFGGALVAPSAG
TPVGPWLRTGDSGFVSEDKFFIIGRIKDLLIVYGRNHSPDDIEATIQEIT
RGRCAAIAVPSNGVEKLVAIVELNNRDTERLSFVTREVTSAISTSHGLSV
SDLVLVAPGSIPITTSGKVRRAECVKLYRHNEFTRLD
Ligand information
Ligand ID1TF
InChIInChI=1S/C26H44N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(32)39-40(35,36)37-16-19-22(33)23(34)26(38-19)31-18-30-21-24(27)28-17-29-25(21)31/h17-19,22-23,26,33-34H,2-16H2,1H3,(H,35,36)(H2,27,28,29)/t19-,22-,23-,26-/m1/s1
InChIKeyCMRDSXPYXCUXMI-VJUOEERUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01CCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
FormulaC26 H44 N5 O8 P
Namepalmitoyl adenylate;
5'-O-[(R)-(hexadecanoyloxy)(hydroxy)phosphoryl]adenosine
ChEMBL
DrugBank
ZINCZINC000137050300
PDB chain8hd4 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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PDB8hd4 The Key Roles of Mycobacterium tuberculosis FadD23 C-terminal Domain in Catalytic Mechanisms.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		M195 H221 D222 M223 L227 F265 S300 E301 R302 A328 Y329 G330 A332 V336 D446
Binding residue
(residue number reindexed from 1)		M160 H186 D187 M188 L192 F230 S265 E266 R267 A293 Y294 G295 A297 V301 D411
Annotation score5
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:8hd4, PDBe:8hd4, PDBj:8hd4
PDBsum8hd4
PubMed36896429
UniProtP9WQ47|FAA23_MYCTU Long-chain-fatty-acid--AMP ligase FadD23 (Gene Name=fadD23)

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