Structure of PDB 8in9 Chain A Binding Site BS01

Receptor Information
>8in9 Chain A (length=820) Species: 68212 (Streptomyces graminofaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASDEPIAVIGLSCRLPKASGPQELWQLLDDGASAVTRVPADRETARWGGF
LDRVDTFDAGFFGISPREAAAMDPQQRLVLELSWEALEGAGLVPATLRDT
GLGVFVGAARDDYATLYRRRVDHHAMTGLHRSLIANRISYALGAHGPSMV
VDTGCSSSLVAVHLACESLRRGESDIALAGGVNLNIAAESARETAAFGGL
SPDGQCFTFDARANGFVRGEGGGLVVLKTLRRALADGDLVHGVILASAVN
NDGPSDTLTTPSRRAQESLLTRVYRRAGVTPTEVGYVELHGTGTKVGDPI
EAAALGAVLGTGRDTPLPVGSIKTNIGHLEGAAGIAGLIKALLQLRRRRL
VPSLNFSTPNPDIPLDALNLRVQQESAPWATTLVAGVSSFGMGGTNCHVV
VSAAPALLPWVVSARSPQALRDQAGRLAAWADSPAGREASPVDIGWSLAT
SRTHFEYRAVVSGSDRDELVASLRALASGGRLGLVFSGQGSQRAGMGREL
YVAFPVFAEAFDEVCGVLDEVMGALPPGSLREVMFEVSSDLLDETGFTQP
ALFAFEVALYRLLESWGVAGEVVAGHSVGEIAAVHVAGVLSLADACALVA
ARGRLMQGLPSGGAMVAVEASEEEVTALLAGREGEVGIGAVNGPRSVVVS
GGVAVVEEVAAHFAARRLKVSHAFHSPLMDPMLEDFGRVVAGLSFAVPEL
TVVSGLTGAVVSADELCSVGYWVRHAREAVRFADAVGAMAGVGVGRFVEV
GPGGVLSALVRECLSVVAAVRAEPVALLSAVGELFADGYPVDWTAYFAGW
PAARVELPTYAFQRSRHWLE
Ligand information
Ligand ID9EF
InChIInChI=1S/C13H26N3O8P/c1-9(17)14-6-7-15-10(18)4-5-16-12(20)11(19)13(2,3)8-24-25(21,22)23/h11,19H,4-8H2,1-3H3,(H,14,17)(H,15,18)(H,16,20)(H2,21,22,23)/t11-/m0/s1
InChIKeyGTANJSAWPNEGPZ-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.385CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6CC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.6CC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
ACDLabs 12.01O=P(O)(O)OCC(C)(C(C(NCCC(=O)NCCNC(=O)C)=O)O)C
FormulaC13 H26 N3 O8 P
NameN-[2-(acetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
ChEMBL
DrugBank
ZINC
PDB chain8in9 Chain A Residue 1100 [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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PDB8in9 Structure-Based Analysis of Transient Interactions between Ketosynthase-like Decarboxylase and Acyl Carrier Protein in a Loading Module of Modular Polyketide Synthase.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		C197 F239 T299 T301 T334 M440
Binding residue
(residue number reindexed from 1)		C155 F197 T257 T259 T292 M392
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004315 3-oxoacyl-[acyl-carrier-protein] synthase activity
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0006633 fatty acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8in9, PDBe:8in9, PDBj:8in9
PDBsum8in9
PubMed37216195
UniProtE0D202

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