Structure of PDB 8cuy Chain A Binding Site BS01

Receptor Information
>8cuy Chain A (length=1016) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTVNEMREWLRNWVANATGQSADAIDESTPMVELGLSSRDAVAMASDIED
LTGVTLTATVAFRHPTIESLATVIIEGEPEPEPYDEDEDWSRTRDVEDIA
IVGVATRFPGDLNTPDEMWEALLEGKDCVTDLPEDRWTEFLDEPRIAERV
KKARTRGGYLTDIKGFDSEFFALSKMEADNIDPQQRMALELTWEALEHAR
IPASSLRGESVGVYIGSSTNDYSFLAMSDPSIAHPYAITGTASSIIANRV
SYFYDFRGPSVAVDTACSSSLVATHQGVQALRAGEADVAIVGGVNALVTP
LVTVGFDEVGGVLAPDGRIKSFSSDADGYARSEGGGMLVLKRISDARRDG
DQILAVIAGSAVNHDGRSNGLLAPNPDAQAEVLRKAYKDAGINPRDVDYI
EAHGTGTILGDPIEADALGRIVGKGRPADKPALLGAVKSNLGHLESAAGA
ASLAKMTLALANDKLPPSINYAGPNPYIDFEKERLKVNDTVSDWPRYSGK
AIAGVSGFGFGGANAHVVMREVLAGDLVETEAAQRLLEQAREELEAKEAE
EPTKQLVPLAVSAFLTSRKRQAAAELADWIDSPEGRASSLESIGRSLSRR
NHGRSRAVVLAHDHDEAIKGLRALAEGKQHPSVLSADGPVTNGPVWVLAG
FGAQHRKMGKSLYLRNEVFAEWINKVDALIQDERGYSILELILDDNVDYT
DATCEYPIEVVQLVIFAIQIALGELLRHHGAKPAAVVGQSLGEAAASYFA
GGLSLADATRTICSRSHLMGEGEAMLFGEYIRLMALVEYSADEIKTVFSD
YPDLEVCVYAAPTQTVIGGPPDQVDAIIARAESEGKFARKFQTKGASHTQ
QMDPLLGELAAELQGIEPKPLTTGYFSTVHEGTFIRPGSAPIHDVDYWKK
GLRHSVYFTQGIRNAVDNGHTTFLELAPNPVALMQVGLTTASAGLHDAQL
IATLARKQDEVESMISAMAQLYVHGHDLDFRTLFPRRSKGLAGALDFANI
PPTRFKRKEHWLPAHF
Ligand information
Ligand IDPNS
InChIInChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
InChIKeyJDMUPRLRUUMCTL-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
FormulaC11 H23 N2 O7 P S
Name4'-PHOSPHOPANTETHEINE
ChEMBL
DrugBankDB03912
ZINC
PDB chain8cuy Chain A Residue 1902 [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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PDB8cuy Structure and dynamics of the essential endogenous mycobacterial polyketide synthase Pks13.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S38 F62
Binding residue
(residue number reindexed from 1)		S38 F62
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.94: 6-deoxyerythronolide-B synthase.
Gene Ontology
Molecular Function
GO:0004312 fatty acid synthase activity
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
GO:0031177 phosphopantetheine binding
GO:0047879 erythronolide synthase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0009058 biosynthetic process
GO:0071770 DIM/DIP cell wall layer assembly
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8cuy, PDBe:8cuy, PDBj:8cuy
PDBsum8cuy
PubMed36782050
UniProtI7FMV0

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