Structure of PDB 4rep Chain A Binding Site BS01

Receptor Information
>4rep Chain A (length=489) Species: 592029 (Nonlabens dokdonensis DSW-6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKNAIVIGAGIGGLAAALRLRHQGYSVTIFEKNDYAGGKLHAIEKDGYRF
DLGPSLFTLPHLVENLFALFPEEIIDFGYKSKAISFHYFWDDGTLFKAST
DSSQFIEDASKVFKEEKSTIKKYLAKSKSKYELTKSLFLEKSLHKATTYF
SLDTVKAIVHAPFLGLNNTLNDENSKFKNPKLTQLFNRYATYNGSSPYQT
PGIMTMIPHLELGLGTYYPDGGMHRISQSLFELAQKVGVKFRFRESVTNI
TTSKNKVTGVETKNGSYLSDLVVSNMDIVPTYRNLMKDVPAPEKTLSQER
SSSALIFYWGIDREFPELDLHNILFSEDYKTEFEHIFEHKTLAQDPTVYI
NITSKESSNDAPAGHENWFVMINAPGDYGQDWEQLVEESKKQIIAKIKKC
LHVDISKHITTEYILTPQGIEKNTSSYRGALYGAASNNKFAAFLRHPNFN
GKIKNLYHVGGSVHPGGGIPLCLLSAQITADLIQKEQLE
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 chain4rep Chain A Residue 501 [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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PDB4rep Crystal structure of 1'-OH-carotenoid 3,4-desaturase from Nonlabens dokdonensis DSW-6.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		G8 G10 G12 E31 K32 G38 K39 G53 P54 S246 V247 N275 M276 T424 L431 G468 I469 C472
Binding residue
(residue number reindexed from 1)		G8 G10 G12 E31 K32 G38 K39 G53 P54 S246 V247 N275 M276 T424 L431 G468 I469 C472
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.99.27: 1-hydroxycarotenoid 3,4-desaturase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0016117 carotenoid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4rep, PDBe:4rep, PDBj:4rep
PDBsum4rep
PubMed26138397
UniProtL7WC64|CRTDH_NONDD 1-hydroxycarotenoid 3,4-desaturase (Gene Name=crtD)

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