Structure of PDB 7aa2 Chain A Binding Site BS01

Receptor Information
>7aa2 Chain A (length=584) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYTFIIAGGGISGLTLADRLTEDPRVTVLVIEAGPLDRGEDGILVPGAFS
PWLYFWPGLVSTPQAGLNNRTVDVITAQVVGGGSTINAMVYLRGDKDDYD
SWGALGNPGWSWNSMLPYFIKSETFTPPSPELAAAGNITWDGSIRGRSGP
VNYSYPNYFFPGSENWWNAANEVGLPPVKDPMAGSKQGVFWIPSAIDART
MTRSHARRNHYDRVSSRPNYHILPSHLVSKILFRGKQAIGVSYIPTSGGN
TTTNVYASKEITLAAGGLGTPKILQLSGIGPRKLLNELGIPVISDLPGVG
QNLQDQPTLTIPYTFTNNVFPNTDSLTTNATYNAEQRALYDSSKQGAYTI
VNSLSTNIGVMSLQRAAPKSYRQIIAAARARSASLSLPPGTDPAVIRGYQ
AQRNAILKQFENPNVGVGTVHWGTGSSALVYHLKPLSRGTVNIRSTNPLD
APEIDYRTGTDPIDAQVYTSLFRKNREIFNAPSMRVLGPSEAAPFGANLT
TDEEIYAVMRELINPSNAHQCCTAAMMPKDMGGVVSSEQKVYGVQGLRVA
DISFWPFQLSGSPMATAYAGAERLADVIKKEHRL
Ligand information
Ligand IDFDA
InChIInChI=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
InChIKeyYPZRHBJKEMOYQH-UYBVJOGSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2c(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 3.341Cc1cc2NC3=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 3.341Cc1cc2NC3=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 10.04O=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 1.5.0Cc1cc2c(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
FormulaC27 H35 N9 O15 P2
NameDIHYDROFLAVINE-ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000095099885
PDB chain7aa2 Chain A Residue 701 [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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PDB7aa2 Crystallographic fragment screening-based study of a novel FAD-dependent oxidoreductase from Chaetomium thermophilum.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		G53 G55 I56 S57 E77 A78 W101 A122 G127 G128 I131 N132 A133 V135 L272 V273 A310 A563 H564 D596 I597 S607 P608 M609
Binding residue
(residue number reindexed from 1)		G8 G10 I11 S12 E32 A33 W56 A77 G82 G83 I86 N87 A88 V90 L227 V228 A265 A518 H519 D551 I552 S562 P563 M564
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0044550 secondary metabolite biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7aa2, PDBe:7aa2, PDBj:7aa2
PDBsum7aa2
PubMed34076590
UniProtG0SAW6

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