Structure of PDB 4fx9 Chain B Binding Site BS03

Receptor Information
>4fx9 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
EGLSTPDKLMYYPPEVFIKKRGIDLHLNAEVIEVDTGYVRVRENGGEKSY
EWDYLVFANGASPQVPAIEGVNLKGVFTADLPPDALAIREYMEKYKVENV
VIIGGGYIGIEMAEAFAAQGKNVTMIVRGERVLRRSFDKEVTDILEEKLK
KHVNLRLQEITMKIEGEERVEKVVTDAGEYKAELVILATGIKPNIELAKQ
LGVRIGETGAIWTNEKMQTSVENVYAAGDVAETRHVITGRRVWVPLAPAG
NKMGYVAGSNIAGKELHFPGVLGTAVTKFMDVEIGKTGLTEMEALKEGYD
VRTAFIKASTRPHYYPGGREIWLKGVVDNETNRLLGVQVVGSDILPRIDT
AAAMLMAGFTTKDAFFTDLAYAPPFAPVWDPLIVLARVLKFLE
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain4fx9 Chain B Residue 901 [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)		G15 A17 F37 E38 A39 H45 P47 C48 V85 N113 A133 D134 L135 Y161 I162 G282 D283 P299 L300 A301
Binding residue
(residue number reindexed from 1)		G11 A13 F33 E34 A35 H41 P43 C44 V81 N109 A129 D130 L131 Y157 I158 G278 D279 P295 L296 A297
Annotation score2
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: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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