Structure of PDB 4hzp Chain A Binding Site BS01

Receptor Information
>4hzp Chain A (length=298) Species: 66869 (Streptomyces atroolivaceus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIKQAVTVRPGMCGPGSLFVGQLGDWTWETVSAQCDTDVFAARDASGNPT
FLAFYYFRVRGGRELHPGSLTFGDRLTVTSGCYDQGTESVLTLHRIDRAG
SDDAQRPLDLHEFYERPRDGSLYVENFNRWVTRSAPGSNEDLVKSSPPGF
RNDGLPQLPAAYSPRAVYREARTAHTFRALDEPGFRLLPDTVEVEHPVDI
VRDVNGVGLLYFASYFSMVDKAALALWRRLGRSDRAFLRRVVVDQQMCYL
GNADLDSVLTLGARVRVSTETPGEELVDVVISDRDSGRVIAVSTLHTQ
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain4hzp Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4hzp Structure of the Bifunctional Acyltransferase/Decarboxylase LnmK from the Leinamycin Biosynthetic Pathway Revealing Novel Activity for a Double-Hot-Dog Fold.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		A64 F65 Y260 L261 G262 N263
Binding residue
(residue number reindexed from 1)		A53 F54 Y249 L250 G251 N252
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016417 S-acyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:4hzp, PDBe:4hzp, PDBj:4hzp
PDBsum4hzp
PubMed23320975
UniProtQ8GGP1

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