Structure of PDB 4fx9 Chain A Binding Site BS02

Receptor Information
>4fx9 Chain A (length=442) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKKVVIIGGGAAGMSAASRVKRLKPEWDVKVFEATEWVSHAPCGIPYVV
EGLSTPDKLMYYPPEVFIKKRGIDLHLNAEVIEVDTGYVRVRGGEKSYEW
DYLVFANGASPQVPAIEGVNLKGVFTADLPPDALAIREYMEKYKVENVVI
IGGGYIGIEMAEAFAAQGKNVTMIVRGERVLRRSFDKEVTDILEEKLKKH
VNLRLQEITMKIEGEERVEKVVTDAGEYKAELVILATGIKPNIELAKQLG
VRIGETGAIWTNEKMQTSVENVYAAGDVAETRHVITGRRVWVPLAPAGNK
MGYVAGSNIAGKELHFPGVLGTAVTKFMDVEIGKTGLTEMEALKEGYDVR
TAFIKASTRPHYYPGGREIWLKGVVDNETNRLLGVQVVGSDILPRIDTAA
AMLMAGFTTKDAFFTDLAYAPPFAPVWDPLIVLARVLKFLEH
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 chain4fx9 Chain A 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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PDB4fx9 Structure and substrate specificity of the pyrococcal coenzyme A disulfide reductases/polysulfide reductases (CoADR/Psr): implications for S(0)-based respiration and a sulfur-dependent antioxidant system in Pyrococcus.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		A16 R27 S44 H45 A46 P47 C48 Y65 Y66 R75 A301 N305
Binding residue
(residue number reindexed from 1)		A12 R23 S40 H41 A42 P43 C44 Y61 Y62 R71 A295 N299
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) A16 V43 P47 C48 S58 D61 Y161 E165 N305 A424 A426 P431
Catalytic site (residue number reindexed from 1) A12 V39 P43 C44 S54 D57 Y155 E159 N299 A418 A420 P425
Enzyme Commision number 1.8.1.-
1.8.1.14: CoA-disulfide reductase.
Gene Ontology
Molecular Function
GO:0003756 protein disulfide isomerase activity
GO:0016491 oxidoreductase activity
GO:0050451 CoA-disulfide reductase (NADPH) activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:4fx9, PDBe:4fx9, PDBj:4fx9
PDBsum4fx9
PubMed23530771
UniProtO58308|NCPPR_PYRHO NAD(P)H coenzyme A polysulfide/persulfide reductase (Gene Name=PH0572)

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