Structure of PDB 3fw7 Chain A Binding Site BS01

Receptor Information
>3fw7 Chain A (length=498) Species: 3467 (Eschscholzia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGNDLLSCLTFNGVRNHTVFSADSDSDFNRFLHLSIQNPLFQNSLISKPS
AIILPGSKEELSNTIRCIRKGSWTIRLRSGGASYEGLSYTSDTPFILIDL
MNLNRVSIDLESETAWVESGSTLGELYYAITESSSKLGFTAGWCPTVGTG
GHISGGGFGMMSRKYGLAADNVVDAILIDANGAILDRQAMGEDVFWAIRG
GGGGVWGAIYAWKIKLLPVPEKVTVFRVTKNVAIDEATSLLHKWQFVAEE
LEEDFTLSVLGGADEKQVWLTMLGFHFGLKTVAKSTFDLLFPELGLVEED
YLEMSWGESFAYLAGLETVSQLNNRFLKFDERAFKTKVDLTKEPLPSKAF
YGLLERLSKEPNGFIALNGFGGQMSKISSDFTPFPHRSGTRLMVEYIVAW
NQSEQKKKTEFLDWLEKVYEFMKPFVSKNPRLGYVNHIDLDLGGIDWGNK
TVVNNAIEISRSWGESYFLSNYERLIRAKTLIDPNNVFNHPQSIPPMA
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 chain3fw7 Chain A Residue 1 [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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PDB3fw7 A concerted mechanism for berberine bridge enzyme.
Resolution1.825 Å
Binding residue
(original residue number in PDB)		L99 R100 S101 G102 G103 A104 S105 Y106 S110 S141 G164 W165 C166 V169 G170 G173 H174 F180 G225 G226 A230 I231 Y456 N458
Binding residue
(residue number reindexed from 1)		L77 R78 S79 G80 G81 A82 S83 Y84 S88 S119 G142 W143 C144 V147 G148 G151 H152 F158 G203 G204 A208 I209 Y434 N436
Annotation score1
Enzymatic activity
Enzyme Commision number 1.21.3.3: reticuline oxidase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050468 reticuline oxidase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0009820 alkaloid metabolic process
Cellular Component
GO:0031410 cytoplasmic vesicle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3fw7, PDBe:3fw7, PDBj:3fw7
PDBsum3fw7
PubMed
UniProtP30986|RETO_ESCCA Reticuline oxidase (Gene Name=BBE1)

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