Structure of PDB 6n8e Chain A Binding Site BS01

Receptor Information
>6n8e Chain A (length=1332) Species: 488732 (Burkholderia diffusa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNPADVLPLTAAQNAIWIGHQLDPASAAYNVAAHVGVDAALDADLLRRAF
DITANETDCLRMRFVETGSAVRQTFVARAETAFVMRDFRAEPDSTGAAHA
WMAADVRRRIDLSSGCLVHAALLRTGTRDYVYLRSHHIALDGFGLAMVLR
RVAHVYGALVAGREPAAAAFGAFAEVIDADRAYHASAACEADRAYWRAYC
AGLDDVPTLCAGTSLPSEIAVCHTAPVPAALVERLHDFANECGTHWINVV
VAAFGAFVGRATSRRDITIGVPMMNRLGGVAASVPCTTANVLPLSLDVRP
GARAEALVEAVDTGLAGMRRHQRYRAEDIRRDCHLIGEGRRLTGPQINVD
VYTDPIAFGDASGIARVVSAGPADDVSLMIQRGDMADALTIVGMANPALY
RPHELARWIERFVAFTTAFVADPSCPVGRLDAYLPGDGVEVHLPEPAKRS
LGATLVEVFERRVAERPHASAVTLDHTTWDYAELDARANRLARHFAASTP
ARGNLRVALLLPRTLDAIVAILATLKFGAAYVPIDPDAPAERIRAIIDDC
DAALVVTTVDLASRIDASGRRLVVLDAPDTRAAVAAASAAPPSRDGEGPR
ADDLAYIIFTSKPKGVKITHRNVVRLFEATDAWFHYRDDDVWTMCHAYVF
DASVWEMWGALLHGGRLVVVPPETTRAPDALLELVVREGVTVFGQIPSAF
YRFMEAQADHPALRQALRLRYQCFGGEALDPSRLKPWFDWHRDSGTRLLN
MYGITETTINATYRFIDERDVDTGRGSLIGEVYADLGIVVLDDALRPVPA
GAYGEMYVTGAGLAQGYLNRPDLDAVRFVANPYGPAGTRMYRSGDVARLH
PDGVLEYVGRADQQVKVRGYRIELGEVEARLREYAPVSDAVVSVRRDAVG
DVQLVAHVVARRVEALRAHLRERVPAYMVPAAFGTLDALPMTRNGKVDRK
ALPDISVVEPPRDALDERIVELWREQCGDVAIGIDDNFFDVGGDSIKAIR
VARALDMPVMALFDAPTVRACADYLRDALDRTLHHFKRPAQARVHMVCVP
FAGGSALSYRELARALPDGFACSALQLPGHDPAAPDEAFVDLDTTIDRAV
DRLLAEAAAPIVVYGHCAGNALAVALVRRLAGAGANVIGLAIGGMLLDED
ADAVLDEVGARSGENIVDFLRQIGGFKDVLDAGTLAAIARMTKHDAMQAA
TFFAAETRAPARLDVPLHVVIGGQDPLTPDYARRYLDWRRYSDAVELDVI
PDGGHYFVTEHADTLAGLLAARWLRQALRAFLNPFDDEDEVHYLLANDLG
AHSLWPAFVPLPGGWRVVAGPASRDACLGALP
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 chain6n8e Chain A Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6n8e The structural basis of N-acyl-alpha-amino-beta-lactone formation catalyzed by a nonribosomal peptide synthetase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		R338 I343 S1016
Binding residue
(residue number reindexed from 1)		R331 I336 S995
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) T617 E767 K877 R882
Catalytic site (residue number reindexed from 1) T610 E756 K866 R871
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0031177 phosphopantetheine binding
Biological Process
GO:0009058 biosynthetic process
GO:0043041 amino acid activation for nonribosomal peptide biosynthetic process
GO:0044550 secondary metabolite biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6n8e, PDBe:6n8e, PDBj:6n8e
PDBsum6n8e
PubMed31366889
UniProtA0A5H1ZR44

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