Structure of PDB 8q9u Chain A Binding Site BS01

Receptor Information
>8q9u Chain A (length=542) Species: 662548 (Variovorax sp. RA8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRNIKAARGTTLRCKGWQQETILRLLENNIENGERPEDLVIYMNAAKAAR
DWDCFDAIVRTLKTMEADETLVVQSGKPVGLFRTHAFAPRVLLANGNVAG
RWAGDANMFELEKRGLTILPGMTAACWQYIGSQGIVQGTYQSFVSAAEQY
FGGSLAGRIILTAGAGGMGGAQPLAGKMAGAATLVVDVDPVSLERRLNTG
YLDVIATSVDDALARIRTLAAEREGGSVGIVGNAADVFEALHRKELRPDI
VTDQCMVDPYRGYVPSGLSPAEAAQLVRTDPEQALALAAATLARHARAML
RFRDDGAVVFEYGNTLRARSVAAGVPEAGELPSFVTLFIRPLFCRGIGPF
RWIAASGDPKDIAAIDGIIESTFAEGHMIRQWIPMARKYIQFQGLPARIG
WLGHGERSKLALLVNEAVADGRISAPIAFTRDHLDAGSVASPYAETEKMQ
DGSDAVSDWPLLNAMLACSNGASLVALHSNGDKSASAGQTAIADGTPMAA
FKLKSVLDADTGIGVIRYADAGYEVARETRALHGLGIEIGGG
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 chain8q9u Chain A Residue 601 [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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PDB8q9u Structure and Substrate Specificity of S -Methyl Thiourocanate Hydratase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y48 M49 N50 G172 G173 M174 D193 V194 N239 A240 Q260 C261 M262 G268 Y269 V270 Y318 N320 F340
Binding residue
(residue number reindexed from 1)		Y42 M43 N44 G166 G167 M168 D187 V188 N233 A234 Q254 C255 M256 G262 Y263 V264 Y312 N314 F334
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:8q9u, PDBe:8q9u, PDBj:8q9u
PDBsum8q9u
PubMed38389448
UniProtA0A6P2DXK2

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