Structure of PDB 8h0m Chain A Binding Site BS01

Receptor Information
>8h0m Chain A (length=392) Species: 1434727 (Duganella sp. ZLP-XI) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGLVPRGSHMASMKILVIGAGPAGLIFASQMKQAQPGWDISIVEKNTQEE
VLGWGVVLPGRPPRHPANPLSYLEQPERLNPQYLEEFKLVHHDQPNLMST
GVTLCGVERRGLVQALRAKCVAAGIAISYETPPASQAQLEAEYDLVVVAN
GVNHKTLQLPPSLAPQIDFGRNKYIWYGTTQLFDQMNLVFRSNAQGMFIG
HAYRYSDTMSTFVVECDEQAYARAELEMRSERDAAAYIAKVFEAELGGHA
LVSQPGQGWRNFMTLSRERACEGKFVLIGDALQSGHFSIGHGTTMAVVLA
LLLVKTLSADTDPVAALDNFNARALPLAHLFRDHANSSRLWFESVAERME
LSNADLTASFDARRKDLPPLQDALMASLGYALGRLEHHHHHH
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 chain8h0m Chain A Residue 401 [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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PDB8h0m Structural basis for substrate binding and catalytic mechanism of the key enzyme VioD in the violacein synthesis pathway.
Resolution1.702 Å
Binding residue
(original residue number in PDB)		I5 G6 G8 P9 A10 E31 K32 N33 V43 V44 R96 P120 N137 G138 N140 T143 Y161 W163 G266 D267 F274 G279 T280
Binding residue
(residue number reindexed from 1)		I18 G19 G21 P22 A23 E44 K45 N46 V56 V57 R109 P133 N150 G151 N153 T156 Y174 W176 G279 D280 F287 G292 T293
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:8h0m, PDBe:8h0m, PDBj:8h0m
PDBsum8h0m
PubMed36869636
UniProtA0A024AX32

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