Structure of PDB 8hk0 Chain B Binding Site BS01

Receptor Information
>8hk0 Chain B (length=379) Species: 1977088 (Streptomyces ficellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRYGFTEEQQRFRADVRQALRSAEVRAAVADATPADGVEPDMRTLYRLLG
KLGLLAVHWPAEFGGADRPLTDAAIVAEELVRAGVPDTLHVNTIQIVGQF
LLMAGSAEQKRRHLPALAQGERFASVLYTEPDAGSDLGALRTVAEPDGDG
YRLTGTKVFSLKTRFVDLGLCAARTTPGAGKYQGISLFLVDLTAPGVTVS
VIPGVSDEQFHRVDLDAVPVSGDDLIGARDQGWPLLNEALAIERTGLDYF
LKAERWLEAALEALADRDPHDAHLEHIGRFDGALAADHVLAWEVLTGLAS
GRVDPVTAAVAKYHSSELARDVAEWAAGVPDPGQRADRAPAAVVLDSAYR
EAPGLTLSAGTSEVMLQIMATAFDSLGQE
Ligand information
Ligand IDFAD
InChIInChI=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
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=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 1.5.0Cc1cc2c(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 1.5.0Cc1cc2c(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 3.341Cc1cc2N=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 10.04O=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
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain8hk0 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8hk0 Oxidase Heterotetramer Completes 1-Azabicyclo[3.1.0]hexane Formation with the Association of a Nonribosomal Peptide Synthetase.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		V126 Y128 T129 G134 S135 F159 S160 L161 G357 S361 T364 E366
Binding residue
(residue number reindexed from 1)		V126 Y128 T129 G134 S135 F159 S160 L161 G354 S358 T361 E363
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding
Cellular Component
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8hk0, PDBe:8hk0, PDBj:8hk0
PDBsum8hk0
PubMed37043819
UniProtA0A1W5T3Z2

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