Structure of PDB 6j1e Chain A Binding Site BS01

Receptor Information
>6j1e Chain A (length=546) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMRILFLSYRFNSLSQRLYCELTEREHEVSVELDVHPDLTVEAAELYKP
DLIIAPFLKRKIPQEVWKKYKTLIIHPGPPGDRGPNALDWAIMKGERIWG
VTLLEASEEYDAGDVWAYRTFPMRFARKASIYRNEVTEGVVECVLEALEN
FERGDFKPTPQKEHWWNPKMEQELRRVDWEQDDTKTVLRKVYASDSQPGA
SSKVLGKEVLLFNAYPEEELKGKPGEVLALRDEAVCIGTRDGAVWITHMR
ERKKESIKLPSARVLGEFLKGVKEDPIKPWEKVDFKTYREILYEEEDGIG
FIHFNFYNGAMSTEQCYRLLETIKYAKKRPVKAIVLLGSEDFFSNGMNLN
TIENAESPADESWRNINAIDDVCEEILKTPDKLTVAGMQGNAGAGGVFLA
LTCDLVFAREGVVLNPHYKNIGNLYGSEFWTYTLPKRVGWEKGKEVMENR
MPISSKKAFEIGLIDGVFGKTPKEFRQRLKERIKNFINSKDFYEFIEKKK
KERTSGEWLEEIQKCREHELEKMKLNFYGFDTSYHIARYYFVRRKP
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 chain6j1e Chain A Residue 601 [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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PDB6j1e Structural characterization of HypX responsible for CO biosynthesis in the maturation of NiFe-hydrogenase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R9 N11 S12 Q15 R131 S194 Q195 K256 N306 A308 N343 M345 L347 N348 A392 G393 Y416 I419 F539 R542
Binding residue
(residue number reindexed from 1)		R11 N13 S14 Q17 R133 S196 Q197 K258 N308 A310 N345 M347 L349 N350 A394 G395 Y418 I421 F541 R544
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
Biological Process
GO:0009058 biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6j1e, PDBe:6j1e, PDBj:6j1e
PDBsum6j1e
PubMed31646188
UniProtO67224

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