Structure of PDB 6jdd Chain A Binding Site BS01

Receptor Information
>6jdd Chain A (length=176) Species: 1931 (Streptomyces sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NVEKFEGAELHVHVTGSISAALVPWWIHWLREFQPELVVNVSVTPAASRF
LAVRALRHLANGKVWVDSWDDPDVPPEVNSGKSGASECFLVFPATLDTVM
RLAQGRADSPALMMLQLTDAPLVIADTFPGSNEIVENNVQTLKLRPNVEF
APRVEVGFNLPGALAAANRMRKEGRS
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 chain6jdd Chain A Residue 201 [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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PDB6jdd Convergent evolution of the Cys decarboxylases involved in aminovinyl-cysteine (AviCys) biosynthesis.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		T16 G17 S18 T45 A47 F51 T96 L97 T99 D109 T128 P130
Binding residue
(residue number reindexed from 1)		T15 G16 S17 T44 A46 F50 T95 L96 T98 D108 T127 P129
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.99.36: cypemycin cysteine dehydrogenase (decarboxylating).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0016831 carboxy-lyase activity
Biological Process
GO:0030651 peptide antibiotic biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6jdd, PDBe:6jdd, PDBj:6jdd
PDBsum6jdd
PubMed30771247
UniProtE5KIB9|CYPD_STRSQ Cypemycin cysteine dehydrogenase (decarboxylating) (Gene Name=cypD)

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