Structure of PDB 2kgd Chain A Binding Site BS01

Receptor Information
>2kgd 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 IDSXV
InChIInChI=1S/C15H29N2O8PS/c1-11(18)5-8-27-9-7-16-12(19)4-6-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,19)(H,17,21)(H2,22,23,24)/t13-/m1/s1
InChIKeyJWPNZQXQFVWDIM-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O
ACDLabs 10.04O=C(NCCSCCC(=O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
CACTVS 3.341CC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=O)CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
FormulaC15 H29 N2 O8 P S
NameN~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide
ChEMBL
DrugBank
ZINCZINC000058655520
PDB chain2kgd 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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PDB2kgd 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 L43 D63 G66
Binding residue
(residue number reindexed from 1)		S42 L43 D63 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
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Cellular Component
External links
PDB RCSB:2kgd, PDBe:2kgd, PDBj:2kgd
PDBsum2kgd
PubMed19361520
UniProtQ02054|ACPX_STRCO Actinorhodin polyketide synthase acyl carrier protein (Gene Name=SCO5089)

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