Structure of PDB 5mq6 Chain A Binding Site BS01

Receptor Information

>5mq6 Chain A (length=636) Species: 78579 (Thermothelomyces thermophilus)

PEDLKLHQLSQKYTAEAAKRFRPEGLGQFIRLKEVGNERFRALAEDPWVD
HAALNAKEPVKDGSRYKFIILGAGYGGLLYAVRLAEAGLASGPDDILMVD
AAGGFGGTWWWNRYPGLHCDVESYSYMPLLEETGYIPKSKYAAGPELLEH
AYRIATQWKLHDKALFRSNVKTIRWDDESRLWSLEVTEGRGPGQQSRELK
LQARYVLLASGILTNPQVPKIPGLETFTGPVFHTARWNYDVTGGSPTDEA
LNRLEGKRVGIIGTGATAIQVVPKLAKYAKELYVFQRTPSGVWWRGQRPT
DPVEWKTKIARKKGWQRERMLNLDSYLTDAAEEGQENMVADGWTEMPAFS
AVIGSPRHGIVEPTPEKIAEHLGRLYKLDLPHAEQVRARTDSIVKDPKTA
AKLKAWYPTWCKRPTFSDEYLQTFNLPNVHLVDTDGKGVDAANPSGLVVA
DKEYPLDILVLSTGYVTPSIGGGSPAVRTGVDIYGRGGKSLDDKWQTHGA
ATLHGVCSNGFPNLFFTPLSQSSQAANNAFTLDVGTEHIVQVIKTAEDRV
DGDALVEVTSEAEEAWSFEIMKHAGWFASVTGCTPGYITSEGEAPMEMAK
RARSGNLSQGMASYMKLLQEYRADGSLKGFDISSRA

Ligand information

• Ligand ID: FAD
• InChI: InChI=1S/C27H33N9O15P2/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/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
• InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
• SMILES:
  CACTVS 3.341: Cc1cc2N=C3C(=O)NC(=O)N=C3N(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
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)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
  CACTVS 3.341: Cc1cc2N=C3C(=O)NC(=O)N=C3N(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
  ACDLabs 10.04: O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
• Formula: C27 H33 N9 O15 P2
• Name: FLAVIN-ADENINE DINUCLEOTIDE
• ChEMBL: CHEMBL1232653
• DrugBank: DB03147
• ZINC: ZINC000008215434
• PDB chain: 5mq6 Chain A Residue 700

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5mq6 Polycyclic Ketone Monooxygenase from the Thermophilic Fungus Thermothelomyces thermophila: A Structurally Distinct Biocatalyst for Bulky Substrates.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): L84 G87 G89 D113 A114 G120 T121 W122 W124 C132 D133 V134 Y139 N182 V183 S223 Y478 T492 N540 N541 L545
• Binding residue (residue number reindexed from 1): L71 G74 G76 D100 A101 G107 T108 W109 W111 C119 D120 V121 Y126 N169 V170 S210 Y465 T479 N527 N528 L532
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:5mq6, PDBe:5mq6, PDBj:5mq6
• PDBsum: 5mq6
• PubMed: 28010060
• UniProt: G2QA95