Structure of PDB 6pfz Chain D Binding Site BS02

Receptor Information
>6pfz Chain D (length=536) Species: 224325 (Archaeoglobus fulgidus DSM 4304) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNVVVIGGGAAGLKAASRIRRKDGDASITVVEAGKYVSLGRCGLPYYVGG
LVHEVDNLRETTVRDEAYFKKLKNIDVLTETVATEIDRSRKTVKIVRNGS
EDELNYDYLVIATGARPAKPPIEGIEAEGVVTLTSAEEAEKIIEMWEEGA
EKAVVIGAGFIGLESAEALKNLDMEVTVIEMMDRVAPAMLDREMAVLVEN
HLREKGVNVVTSTRVEKIVSQKVRAVIANGKEYPADVVVVATGIKPNSEL
AEKAGLKIGETGAIWVDEYMRTSDESIYAGGDCVETTCLVTGKKIIAPFG
DVANKQGRVIGENITGGRAVFPGVIRTAIFKVFDFTAASAGVNEQMAKEA
GLDYFTVIAPSPDRAHYYPQANYIRLKLIVEKGSWRVIGAQGVGMGEVAK
RIDVLSTAIQAGMTIDQLANLDLAYAPPYSPALDPVITIANVAMNKRDGL
FEGINVFEKEDIVILDVRSEEERIESEKVIHIPILELRERLDEIPRDKEI
VVVCAIGLRSFEASRILKHAGFEKVKILEGGMAFWF
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 chain6pfz Chain D Residue 902 [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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PDB6pfz Structural and Kinetic Characterization of Hyperthermophilic NADH-Dependent Persulfide Reductase from Archaeoglobus fulgidus .
Resolution3.10004 Å
Binding residue
(original residue number in PDB)		K14 S17 R18 R21 S38 G40 C42 K76 R313
Binding residue
(residue number reindexed from 1)		K14 S17 R18 R21 S38 G40 C42 K73 R308
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) V37 C42 L455 F456
Catalytic site (residue number reindexed from 1) V37 C42 L450 F451
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6pfz, PDBe:6pfz, PDBj:6pfz
PDBsum6pfz
PubMed33776585
UniProtO29847

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