Structure of PDB 7e8q Chain C Binding Site BS01

Receptor Information

>7e8q Chain C (length=480) Species: 329 (Ralstonia pickettii)

MIRTGTQYLESLNDGRNVWVGNEKIDNVATHPKTRDYAQRHADFYDLHHR
PDLQDVMTYIDEGGQRRAMQWFGHRDKEQLRRKRKYHETVMREMAGASFP
RTPDVNNYVLTTYIDDPAPWETQSIGDDGHIKAGKIVDFIRYAREHDLNC
APQFVDPQMDRSNPDAQERSPGLRVVEKNEKGIVVNGVKAIGTGVAFADW
IHIGVFFRPGIPGDQVIFAATPVNTPGVTIVCRESLVKDDKVEHPLAAQG
DELDGMTVFENVFIPWSHVFHIGNPNHAKLYPQRVFDWLHYHALIRQMVR
AELVAGLAVLITEHIGTNKIPAVQTRVAKLIGFHQAMLAHLIASEELGFH
TPGGHYKPNILIYDFGRALYLENFSQMIYELVDLSGRSALIFASEDQWND
DKLNGWFERMNNGPVGRPHDRVKIGRVIRDLFLTDWGSRLVVFENFNGTP
LQGIRMLTMQRAEFSGSGPYGKLARQVCGI

Ligand information

• Ligand ID: FDA
• InChI: InChI=1S/C27H35N9O15P2/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/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
• InChIKey: YPZRHBJKEMOYQH-UYBVJOGSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
  CACTVS 3.341: Cc1cc2NC3=C(NC(=O)NC3=O)N(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
  CACTVS 3.341: Cc1cc2NC3=C(NC(=O)NC3=O)N(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
  ACDLabs 10.04: O=C3C=2Nc1cc(c(cc1N(C=2NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)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
• Formula: C27 H35 N9 O15 P2
• Name: DIHYDROFLAVINE-ADENINE DINUCLEOTIDE
• ZINC: ZINC000095099885
• PDB chain: 7e8q Chain C Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7e8q Structural insights into a flavin-dependent dehalogenase HadA explain catalysis and substrate inhibition via quadruple pi-stacking.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): R101 V155 Q158 R161 I191 G192 T193 F443 F446
• Binding residue (residue number reindexed from 1): R101 V155 Q158 R161 I191 G192 T193 F443 F446
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0004497 monooxygenase activity

External links

• PDB: RCSB:7e8q, PDBe:7e8q, PDBj:7e8q
• PDBsum: 7e8q
• PubMed: 34252455
• UniProt: Q53008