Structure of PDB 7cu1 Chain B Binding Site BS01

Receptor Information
>7cu1 Chain B (length=524) Species: 1887 (Streptomyces albogriseolus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNRIKTVVILGGGTAGWMTAAYLGKALQNTVKIVVLEAPTIPRIGVGEAT
VPNLQRAFFDYLGIPEEEWMRECNASYKMAVKFINWRTPGEGSPDPRTLD
DGHTDTFHHPFGLLPSADQIPLSHYWAAKRLQGETDENFDEACFADTAIM
NAKKAPRFLDMRRATNYAWHFDASKVAAFLRNFAVTKQAVEHVEDEMTEV
LTDERGFITALRTKSGRILQGDLFVDCSGFRGLLINKAMEEPFIDMSDHL
LCNSAVATAVPHDDEKNGVEPYTSSIAMEAGWTWKIPMLGRFGSGHVYSD
HFATQDEATLAFSKLWGLDPDNTEFNHVRFRVGRNRRAWVRNCVSVGLAS
CFVEPLESSGIYFIYAAIHMLAKHFPDKTFDKVLVDRFNREIEEMFDDTR
DFLQAHYYFSPRVDTPFWRANKELKLADSIKDKVETYRAGLPVNLPVTGN
FEAEFRNFWTNGSYYCIFAGLGLMPRNPLPALAYKPQSIAEAELLFADVK
RKGDTLVESLPSTYDLLRQLHGAS
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain7cu1 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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PDB7cu1 Dissecting the low catalytic capability of flavin-dependent halogenases.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		L11 G12 G13 A39 E197 M198 C228 S229 R232 L234
Binding residue
(residue number reindexed from 1)		L10 G11 G12 A38 E196 M197 C227 S228 R231 L233
Annotation score2
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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