Structure of PDB 6j1i Chain A Binding Site BS01

Receptor Information
>6j1i Chain A (length=563) 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
TIENAESPADESWRNINAIDDVCEEILKTPDKLTVAGMQGNAGFGGVFLA
LTCDLVFAREGVVLNPHYKNFGNLYGSEFWTYTLPKRVGWEKGKEVMENR
MPISSKKAFEIGLIDGVFGKTPKEFRQRLKERIKNFINSKDFYEFIEKKK
KERTSGEWLEEIQKCREHELEKMKLNFYGFDTSYHIARYYFVRRKPHFRT
PPYLAIHRRLKFS
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 chain6j1i 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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PDB6j1i Structural characterization of HypX responsible for CO biosynthesis in the maturation of NiFe-hydrogenase.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		N11 S12 F55 K126 Y130 R131 S194 Q195 K256 N306 A308 N343 M345 L347 N348 F539
Binding residue
(residue number reindexed from 1)		N13 S14 F57 K128 Y132 R133 S196 Q197 K258 N308 A310 N345 M347 L349 N350 F541
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:6j1i, PDBe:6j1i, PDBj:6j1i
PDBsum6j1i
PubMed31646188
UniProtO67224

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