Structure of PDB 2kg8 Chain A Binding Site BS01

Receptor Information
>2kg8 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 IDSXM
InChIInChI=1S/C14H25N2O10PS/c1-14(2,8-26-27(23,24)25)12(21)13(22)16-4-3-9(17)15-5-6-28-11(20)7-10(18)19/h12,21H,3-8H2,1-2H3,(H,15,17)(H,16,22)(H,18,19)(H2,23,24,25)/t12-/m1/s1
InChIKeyRNFWAFOKCVKQGB-GFCCVEGCSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CC(=O)O
CACTVS 3.352CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O
OpenEye OEToolkits 1.7.0CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O
CACTVS 3.352CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O
OpenEye OEToolkits 1.7.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O
FormulaC14 H25 N2 O10 P S
Name3-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropanoic acid;
THIOMALONIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER
ChEMBL
DrugBank
ZINCZINC000058660925
PDB chain2kg8 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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PDB2kg8 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 G66
Binding residue
(residue number reindexed from 1)		S42 G66
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
View graph for
Cellular Component
External links
PDB RCSB:2kg8, PDBe:2kg8, PDBj:2kg8
PDBsum2kg8
PubMed19361520
UniProtQ02054|ACPX_STRCO Actinorhodin polyketide synthase acyl carrier protein (Gene Name=SCO5089)

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