Structure of PDB 6uek Chain B Binding Site BS01

Receptor Information
>6uek Chain B (length=652) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKKVLTSLAVGIPSPLPPPCLDESVPHAPKRTPNLSPADRRQAIANALR
YFNTADHEVLAEEFSRELDEYGHIYMYRLRPTQYEMRAYPITDYPAKSKY
AAAMMMMIMNNLDNRVAMFPHELITYGGNGGVFNNWAQFCLTMKYLCEMT
DHQTLALYSGHPLGLFPSHPDAPRAVITNGMMVPNYSTREQYDRLYAMGC
TQYGQMTAGSFCYIGPQGIVHGTTITFRNAGRKYLGVEDLAGKVVLTSGL
GGMSGAQGKAGVICGAVVVVAEVDPNALYKRKGQGWLMEVETDVEALLRR
VRAASAAKEAVSIGFLGNVVTVWERLVKEKDEIVHLGSDQTSCHNPFNGG
YYPVQLTFEESKKMMVEDPAMFKELVQESLRRQVAAINEMSARGLRFWDY
GNSFLLEASRAGARYPSYVQDIMGDIFALGFGPFRWVCTSCLPEDLELTD
RIATETLEKLMKDASTKSQKQISDNLLWIKQAGENKLVVGSQARILYADC
EGRQTIAKNFNDAVRDGRLKGPVVLSRDHHDVSGTDSPFRETSDLYDGSS
LTADMAVQNVIGDAFRGATWVSLHNGGGTGWGEATNGGFCLVLDGSADAE
RRAKLMLLWDVLNGVTRRAWSGNACGHEAMLRAVSRVEGLHVTVPQHVHP
DV
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain6uek Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6uek Structure of Urocanate Hydratase from the protozoan Trypanosoma cruzi.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		G253 G255 G256 M257 S258 A275 E276 V277 N322 Q344 T345 S346 H348 Y356 N406 Y437
Binding residue
(residue number reindexed from 1)		G249 G251 G252 M253 S254 A271 E272 V273 N318 Q340 T341 S342 H344 Y352 N402 Y418
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.49: urocanate hydratase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016153 urocanate hydratase activity
GO:0016829 lyase activity
Biological Process
GO:0006547 L-histidine metabolic process
GO:0006548 L-histidine catabolic process
GO:0019556 L-histidine catabolic process to glutamate and formamide
GO:0019557 L-histidine catabolic process to glutamate and formate

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6uek, PDBe:6uek, PDBj:6uek
PDBsum6uek
PubMed31843618
UniProtQ4D9S6

[Back to BioLiP]