Structure of PDB 8k4r Chain C Binding Site BS01

Receptor Information
>8k4r Chain C (length=463) Species: 1944 (Streptomyces halstedii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DHALHARFLRGLACAPDRPAVRFGGRTLTYAQAHRTALTWAGSLLRATPE
PPAAVGVLADKGIPAYLGILTALYAGAAVVPLRPDFPAARTAEMMRAAGV
TAVIADGRGRRLLPELLADRRDTAVLAADAPGRRVAIDEGYALTAPRDVV
PDDTAYVLFTSRPKGVPLSHGNIAHYFEVLDARYDFTADDVFTQTFDLNF
CCSLFDLFCAWGAGASVIQIPPQAYRDLPSHLAEQGVTVWFSTPSSIALV
RRLGGLAPGSLPTLRWSFFAGEALKCADTEDWQRAAPASFVENLYGPTEL
TVTVTAHRWSPEVSPVVGANGVVPIGPLHKGLDHVLIDAGGLPHPDTGEL
CVTGPQMAGRYLDPADDHGRFLDHDGRRWYRTGDRVRLAPGGELVYLGRM
DVELAEVDHALQGCEGVGEAVTVVVFYTAPAPVPPVRFAAVLHYRHVAEL
PLRRALTARAEEL
Ligand information
Ligand IDVPI
InChIInChI=1S/C17H34N3O8P/c1-13(21)18-9-6-4-5-7-10-19-14(22)8-11-20-16(24)15(23)17(2,3)12-28-29(25,26)27/h15,23H,4-12H2,1-3H3,(H,18,21)(H,19,22)(H,20,24)(H2,25,26,27)/t15-/m0/s1
InChIKeyKSMJRHVJQGTOAX-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)NCCCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
CACTVS 3.385CC(=O)NCCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(=O)NCCCCCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
CACTVS 3.385CC(=O)NCCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
FormulaC17 H34 N3 O8 P
Name[(3~{R})-4-[[3-(6-acetamidohexylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain8k4r Chain D Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8k4r Structural Basis of Amide-Forming Adenylation Enzyme VinM in Vicenistatin Biosynthesis.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T217 D219 F222 C223 C224 Y247
Binding residue
(residue number reindexed from 1)		T195 D197 F200 C201 C202 Y225
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0031177 phosphopantetheine binding
Biological Process
GO:0043041 amino acid activation for nonribosomal peptide biosynthetic process
GO:0044550 secondary metabolite biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8k4r, PDBe:8k4r, PDBj:8k4r
PDBsum8k4r
PubMed37870408
UniProtQ76KY3

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