Structure of PDB 8q9v Chain A Binding Site BS02

Receptor Information
>8q9v Chain A (length=543) Species: 662548 (Variovorax sp. RA8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPRNIKAARGTTLRCKGWQQETILRLLENNIENGERPEDLVIYMNAAKAA
RDWDCFDAIVRTLKTMEADETLVVQSGKPVGLFRTHAFAPRVLLANGNVA
GRWAGDANMFELEKRGLTILPGMTAACWQYIGSQGIVQGTYQSFVSAAEQ
YFGGSLAGRIILTAGAGGMGGAQPLAGKMAGAATLVVDVDPVSLERRLNT
GYLDVIATSVDDALARIRTLAAEREGGSVGIVGNAADVFEALHRKELRPD
IVTDQCMVDPYRGYVPSGLSPAEAAQLVRTDPEQALALAAATLARHARAM
LRFRDDGAVVFEYGNTLRARSVAAGVPEAGELPSFVTLFIRPLFCRGIGP
FRWIAASGDPKDIAAIDGIIESTFAEGHMIRQWIPMARKYIQFQGLPARI
GWLGHGERSKLALLVNEAVADGRISAPIAFTRDHLDAGSVASPYRETEKM
QDGSDAVSDWPLLNAMLACSNGASLVALHSNGDKSASAGQTAIADGTPMA
AFKLKSVLDADTGIGVIRYADAGYEVARETRALHGLGIEIGGG
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 chain8q9v Chain A Residue 803 [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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PDB8q9v Structure and Substrate Specificity of S -Methyl Thiourocanate Hydratase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y48 M49 N50 I141 G172 G173 M174 D193 V194 S198 N239 A240 Q260 C261 M262 Y269 V270 Y318 N320
Binding residue
(residue number reindexed from 1)		Y43 M44 N45 I136 G167 G168 M169 D188 V189 S193 N234 A235 Q255 C256 M257 Y264 V265 Y313 N315
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:8q9v, PDBe:8q9v, PDBj:8q9v
PDBsum8q9v
PubMed38389448
UniProtA0A6P2DXK2

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