Structure of PDB 2kge Chain A Binding Site BS01

Receptor Information
>2kge 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 IDSXD
InChIInChI=1S/C17H31N2O9PS/c1-12(20)10-13(21)5-8-30-9-7-18-14(22)4-6-19-16(24)15(23)17(2,3)11-28-29(25,26)27/h15,23H,4-11H2,1-3H3,(H,18,22)(H,19,24)(H2,25,26,27)/t15-/m1/s1
InChIKeySGRFVRXXQNAKSR-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 10.04O=C(NCCSCCC(=O)CC(=O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
CACTVS 3.341CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O
FormulaC17 H31 N2 O9 P S
NameN-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
ChEMBL
DrugBank
ZINCZINC000058660871
PDB chain2kge 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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PDB2kge 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 M46
Binding residue
(residue number reindexed from 1)		S42 M46
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:2kge, PDBe:2kge, PDBj:2kge
PDBsum2kge
PubMed19361520
UniProtQ02054|ACPX_STRCO Actinorhodin polyketide synthase acyl carrier protein (Gene Name=SCO5089)

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