Structure of PDB 1sb3 Chain B Binding Site BS01

Receptor Information
>1sb3 Chain B (length=323) Species: 59405 (Thauera aromatica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNILTDFRTHRPATLADAVNALAAEATLPLGAGTDLLPNLRRGLGHPAAL
VDLTGIDGLATISTLADGSLRIGAGATLEAIAEHDAIRTTWPALAQAAES
VAGPTHRAAATLGGNLCQDTRCTFYNQSEWWRSGNGYCLKYKGDKCHVIV
KSDRCYATYHGDVAPALMVLDARAEIVGPAGKRTVPVAQLFRESGAEHLT
LEKGELLAAIEVPPTGAWSAAYSKVRIRDAVDFPLAGVAAALQRDGDRIA
GLRVAITGSNSAPLMVPVDALLGGNWDDAAAETLAQLVRKTSNVLRTTIT
GVKYRRRVLLAISRKVVDQLWEA
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 chain1sb3 Chain B Residue 1900 [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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PDB1sb3 Structure of a Xanthine Oxidase-Related 4-Hydroxybenzoyl-CoA Reductase with an Additional [4Fe-4S] Cluster and an Inverted Electron Flow.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		P29 G31 A32 G33 T34 D35 L36 L53 V101 A102 A110 T111 G114 N115 C117 Q118 D162 L207 V231 D232 F233
Binding residue
(residue number reindexed from 1)		P29 G31 A32 G33 T34 D35 L36 L53 V101 A102 A110 T111 G114 N115 C117 Q118 D162 L207 V231 D232 F233
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.7.1: 4-hydroxybenzoyl-CoA reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0018525 4-hydroxybenzoyl-CoA reductase activity
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
GO:0051539 4 iron, 4 sulfur cluster binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:1sb3, PDBe:1sb3, PDBj:1sb3
PDBsum1sb3
PubMed15576037
UniProtO33820|HCRB_THAAR 4-hydroxybenzoyl-CoA reductase subunit beta (Gene Name=hcrB)

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