Structure of PDB 5l1n Chain B Binding Site BS01

Receptor Information
>5l1n Chain B (length=443) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKKVVIIGGGAAGMSAASRVKRLKPEWDVKVFEATEWVSHAPCGIPYVV
EGLSTPDKLMAAGPEVFIKKRGIDLHLNAEVIEVDTGYVRVRENGGEKSY
EWDYLVFANGASPQVPAIEGVNLKGVFTADLPPDALAIREYMEKYKVENV
VIIGGGYIGIEMAEAFAAQGKNVTMIVRGERVLRRSFDKEVTDILEEKLK
KHVNLRLQEITMKIEGEERVEKVVTDAGEYKAELVILATGIKPNIELAKQ
LGVRIGETGAIWTNEKMQTSVENVYAAGDVAETRHVITGRRVWVPLAPAG
NKMGYVAGSNIAGKELHFPGVLGTAVTKFMDVEIGKTGLTEMEALKEGYD
VRTAFIKASTRPAYYPGGREIWLKGVVDNETNRLLGVQVVGSDILPRIDT
AAAMLMAGFTTKDAFFTDLAYAPPFAPVWDPLIVLARVLKFLE
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 chain5l1n 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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PDB5l1n A broader active site inPyrococcus horikoshiiCoA disulfide reductase accommodates larger substrates and reveals evidence of subunit asymmetry.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		I360 K361 V432 W433 R441
Binding residue
(residue number reindexed from 1)		I356 K357 V428 W429 R437
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 Y157 E161 N301 A420 A422 P427
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:5l1n, PDBe:5l1n, PDBj:5l1n
PDBsum5l1n
PubMed29988575
UniProtO58308|NCPPR_PYRHO NAD(P)H coenzyme A polysulfide/persulfide reductase (Gene Name=PH0572)

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