Structure of PDB 7p18 Chain B Binding Site BS01

Receptor Information
>7p18 Chain B (length=557) Species: 157592 (Sterolibacterium denitrificans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNTYDVIVVGSGAGAMLAAARAHDLGLSVLVVEKSDKYGGTSAVSGGAVW
IPNNSQMQIKDSFDEALTYLKAATQGLVAEDRLLAYLESAPQMVEYINAN
MTLQYFPCHRYPDYYQHLPGAKPGGRTMEPMLFDAALLGDEFANLRMAYT
GTLLMGKASMTATEAHVMLAKEPGWMLQVIKSLGRYYLDLPWRLKSRHDR
KRGLGNAMAAGLRHALLERKVPLWLNTPFESLITEGAENKRVTGIVVKRN
GQTLQLTARRGVVLGAGGFERNQQMREQYLPKPTNAAWSATPPHNTGDTI
RAAMDIGARAELMDWAWWVPSIHVPGEAAQTGLFAERNLPGCIVVNGKGQ
RFINEASPYLEFGAAMYENHARSGSAVPAWLIFDGKFRYNYPMGPLMPGQ
IQPDRKAWLGKVYWRDDTLEGLAKQIGVDAAGLKQSVELNNQYAQDGKDR
EFDKGGNVFDRYYGDYNVKPNPCLAPIGKPPYYAMRVDAGDIGTKGGLLT
DKDARVLDESDRPIEGLYCIGNNSASVMGKAYPGAGGTLGPAMTFGFRAA
NHIAASK
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 chain7p18 Chain B 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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PDB7p18 Structure, Mutagenesis, and QM:MM Modeling of 3-Ketosteroid Delta 1 -Dehydrogenase from Sterolibacterium denitrificans ─The Role of a New Putative Membrane-Associated Domain and Proton-Relay System in Catalysis.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		G14 G16 E37 K38 G44 T45 S46 V48 S49 G50 A52 P232 F233 A270 G271 H298 N299 D302 F338 I496 N526 G540 T542 L543
Binding residue
(residue number reindexed from 1)		G10 G12 E33 K34 G40 T41 S42 V44 S45 G46 A48 P228 F229 A266 G267 H294 N295 D298 F334 I492 N522 G536 T538 L539
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.99.4: 3-oxosteroid 1-dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0047571 3-oxosteroid 1-dehydrogenase activity
Biological Process
GO:0008202 steroid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7p18, PDBe:7p18, PDBj:7p18
PDBsum7p18
PubMed36625854
UniProtA9XWD7

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