Structure of PDB 1jrp Chain E Binding Site BS03

Receptor Information
>1jrp Chain E (length=450) Species: 1061 (Rhodobacter capsulatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEIAFLLNGETRRVRIEDPTQSLLELLRAEGLTGTKEGCNEGDCGACTVM
IRDAAGSRAVNACLMMLPQIAGKALRTIEGIAAPDGRLHPVQQAMIDHHG
SQCGFCTPGFIVSMAAAHDRDRKDYDDLLAGNLCRCTGYAPILRAAEAAA
GEPPADWLQADAAFTLPAFLPETSDALADWYLAHPEATLIAGGTDVSLWV
TKALRDLPEVAFLSHCKDLAQIRETPDGYGIGAGVTIAALRAFAEGPHPA
LAGLLRRFASEQVRQVATIGGNIANGSPIGDGPPALIAMGASLTLRRGQE
RRRMPLEDFFLEYRKQDRRPGEFVESVTLPKSAPGLRCYKLSKRFDQDIS
AVCGCLNLTLKGSKIETARIAFGGMAGVPKRAAAFEAALIGQDFREDTIA
AALPLLAQDFTPLSDMRASAAYRMNAAQAMALRYVRELSGEAVAVLEVMP
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 chain1jrp Chain E Residue 3005 [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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PDB1jrp Crystal structures of the active and alloxanthine-inhibited forms of xanthine dehydrogenase from Rhodobacter capsulatus
Resolution3.0 Å
Binding residue
(original residue number in PDB)		G42 L201 A203 G204 G205 T206 D207 V208 F270 A271 T280 G283 N284 A286 G292 D293 R330 V336
Binding residue
(residue number reindexed from 1)		G42 L189 A191 G192 G193 T194 D195 V196 F258 A259 T268 G271 N272 A274 G280 D281 R318 V324
Annotation score2
Enzymatic activity
Enzyme Commision number 1.1.1.204: Transferred entry: 1.17.1.4.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004854 xanthine dehydrogenase activity
GO:0005506 iron ion binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
GO:0051536 iron-sulfur cluster binding
GO:0051537 2 iron, 2 sulfur cluster binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:1jrp, PDBe:1jrp, PDBj:1jrp
PDBsum1jrp
PubMed11796116
UniProtO54050

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