Structure of PDB 2kgc Chain A Binding Site BS01

Receptor Information
>2kgc Chain A (length=86) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MATLLTTDDLRRALVESAGETDGTDLSGDFLDLRFEDIGYDSLALMETAA
RLESRYGVSIPDDVAGRVDTPRELLDLINGALAEAA
Ligand information
Ligand IDSXO
InChIInChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1
InChIKeyJIQRMRIKUIPMRV-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
CACTVS 3.341CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.341CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O
FormulaC19 H37 N2 O8 P S
NameS-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
ChEMBL
DrugBankDB08586
ZINCZINC000053683241
PDB chain2kgc Chain A Residue 87 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2kgc Probing the Interactions of Early Polyketide Intermediates with the Actinorhodin ACP from S. coelicolor A3(2).
ResolutionN/A
Binding residue
(original residue number in PDB)		S42 L45 M46 A65
Binding residue
(residue number reindexed from 1)		S42 L45 M46 A65
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000035 acyl binding
GO:0000036 acyl carrier activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0009245 lipid A biosynthetic process
GO:0017000 antibiotic biosynthetic process
Cellular Component
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:2kgc, PDBe:2kgc, PDBj:2kgc
PDBsum2kgc
PubMed19361520
UniProtQ02054|ACPX_STRCO Actinorhodin polyketide synthase acyl carrier protein (Gene Name=SCO5089)

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