Structure of PDB 6nsd Chain A Binding Site BS01

Receptor Information
>6nsd Chain A (length=503) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKRVVIVGGGTAGWMTASYLTAAFGDRVDLTVVESAQIGTIGVGEATFSD
IRHFFEFLRLEESDWMPECNATYKLAVRFENWREPGHHFYHPFEQMSSVD
GFPLSDWWLRNPTTSRFDKDSFVMTSLCDAGVSPRYLDGSLISTIAEYQG
AQFPYAYHFEAHLLAKYLTGYATRRGTRHIVDNVVDVALDERGWISHVRT
EEHGDLEADLFVDCTGFRGLLLNKALGEPFVSYQDTLPNDSAVALQVPLD
MEREPIRPCTTATAQEAGWIWTIPLISRVGTGYVYASDYTTPEQAERVLR
DFVGPAAADVPANHIKMRIGRSRRSWVNNCVGVGLSSGFVEPLESTGIFF
IHHAIEQIVKYFPSGGAGDDRLRELYNRSVGHVMDGVREFLVLHYRSAKR
ADNQYWKDTKTRTVPDSLAERIEFWKHKVPDAETVYPYYHGLPPYSYNCI
LLGMGGIDVNYSPALDWANEKAALAEFERIRVKAEKLVQELPTQNEYFAA
MRA
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 chain6nsd Chain A Residue 601 [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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PDB6nsd Biosynthesis of l-4-Chlorokynurenine, an Antidepressant Prodrug and a Non-Proteinogenic Amino Acid Found in Lipopeptide Antibiotics.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		G22 G23 G24 T25 A26 S49 I52 T54 I55 V57 G58 A60 N212 V213 C243 T244 G245 R247 I344 F368 P371 S374 G376 I377 I380
Binding residue
(residue number reindexed from 1)		G8 G9 G10 T11 A12 S35 I38 T40 I41 V43 G44 A46 N183 V184 C214 T215 G216 R218 I315 F339 P342 S345 G347 I348 I351
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004497 monooxygenase activity

View graph for
Molecular Function
External links
PDB RCSB:6nsd, PDBe:6nsd, PDBj:6nsd
PDBsum6nsd
PubMed30963655
UniProtW5VG40

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