Structure of PDB 7cu1 Chain A Binding Site BS01

Receptor Information
>7cu1 Chain A (length=535) Species: 1887 (Streptomyces albogriseolus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGLVPRGSHMDNRIKTVVILGGGTAGWMTAAYLGKALQNTVKIVVLEAPT
IPRIGVGEATVPNLQRAFFDYLGIPEEEWMRECNASYKMAVKFINWRTPG
EGSPDPRTLDDGHTDTFHHPFGLLPSADQIPLSHYWAAKRLQGETDENFD
EACFADTAIMNAKKAPRFLDMRRATNYAWHFDASKVAAFLRNFAVTKQAV
EHVEDEMTEVLTDERGFITALRTKSGRILQGDLFVDCSGFRGLLINKAME
EPFIDMSDHLLCNSAVATAVPHDDEKNGVEPYTSSIAMEAGWTWKIPMLG
RFGSGHVYSDHFATQDEATLAFSKLWGLDPDNTEFNHVRFRVGRNRRAWV
RNCVSVGLASCFVEPLESSGIYFIYAAIHMLAKHFPDKTFDKVLVDRFNR
EIEEMFDDTRDFLQAHYYFSPRVDTPFWRANKELKLADSIKDKVETYRAG
LPVNLPVYYGNFEAEFRNFWTNGSYYCIFAGLGLMPRNPLPALAYKPQSI
AEAELLFADVKRKGDTLVESLPSTYDLLRQLHGAS
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 chain7cu1 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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PDB7cu1 Dissecting the low catalytic capability of flavin-dependent halogenases.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		G12 G13 G14 T15 A16 E38 A39 I42 R44 I45 V47 G48 A50 E197 M198 C228 S229 L234 W285 G348 L349 F353 P356 S359 G361 I362 I365
Binding residue
(residue number reindexed from 1)		G21 G22 G23 T24 A25 E47 A48 I51 R53 I54 V56 G57 A59 E206 M207 C237 S238 L243 W294 G357 L358 F362 P365 S368 G370 I371 I374
Annotation score3
Enzymatic activity
Enzyme Commision number 1.14.19.59: tryptophan 6-halogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:7cu1, PDBe:7cu1, PDBj:7cu1
PDBsum7cu1
PubMed33465708
UniProtA1E280|TRP6H_STRAO Tryptophan 6-halogenase ThaL (Gene Name=thaL)

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