Structure of PDB 7wge Chain A Binding Site BS01

Receptor Information

>7wge Chain A (length=698) Species: 9606 (Homo sapiens)

QKFTQLLLLQRPHPRSQDPLVKRSWPDYVEENRGHLIEIRDLFGPGLDTQ
EPRIVILQGAAGIGKSTLARQVKEAWGRGQLYGDRFQHVFYFSCRELAQS
KVVSLAELIGKDGTATPAPIRQILSRPERLLFILDGVDEPGWVLQEPSSE
LCLHWSQPQPADALLGSLLGKTILPEASFLITARTTALQNLIPSLEQARW
VEVLGFSESSRKEYFYRYFTDERQAIRAFRLVKSNKELWALCLVPWVSWL
ACTCLMQQMKRKEKLTLTSKTTTTLCLHYLAQALQAQPLGPQLRDLCSLA
AEGIWQKKTLFSPDDLRKHGLDGAIISTFLKMGILQEHPIPLSYSFIHLC
FQEFFAAMSYVLEDEKTLEAYGIHGLFGASTTRFLLGLLSDEGEREMENI
FHCRLSQGRNLMQWVPSLQLLLQPHSLESLHCLYETRNKTFLTQVMAHFE
EMGMCVETDMELLVCTFCIKFSRHVKKLQLIEGRQHRSTWSPTMVVLFRW
VPVTDAYWQILFSVLKVTRNLKELDLSGNSLSHSAVKSLCKTLRRPRCLL
ETLRLAGCGLTAEDCKDLAFGLRANQTLTELDLSFNVLTDAGAKHLCQRL
RQPSCKLQRLQLVSCGLTSDCCQDLASVLSASPSLKELDLQQNNLDDVGV
RLLCEGLRHPACKLIRLGLDQTTLSDEMRQELRALEQEKPQLLIFSRR

Ligand information

• Ligand ID: AGS
• InChI: InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
• InChIKey: NLTUCYMLOPLUHL-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
  ACDLabs 12.01: O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C10 H16 N5 O12 P3 S
• Name: PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
  ATP-GAMMA-S;
  ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
  ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
  ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
• ChEMBL: CHEMBL131890
• DrugBank: DB02930
• ZINC: ZINC000008295128
• PDB chain: 7wge Chain A Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7wge Structural basis for thioredoxin-mediated suppression of NLRP1 inflammasome.
• Resolution: 3.4 Å
• Binding residue (original residue number in PDB): F278 T279 G337 G339 K340 S341 R459 F481 Y489 P520 W524 H623 L624
• Binding residue (residue number reindexed from 1): F3 T4 G62 G64 K65 S66 R184 F206 Y214 P245 W249 H348 L349
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.4.-.-
  3.6.4.-

External links

• PDB: RCSB:7wge, PDBe:7wge, PDBj:7wge
• PDBsum: 7wge
• PubMed: 37704723
• UniProt: Q9C000|NLRP1_HUMAN NACHT, LRR and PYD domains-containing protein 1 (Gene Name=NLRP1)