Structure of PDB 2wet Chain A Binding Site BS01

Receptor Information
>2wet Chain A (length=496) Species: 295838 (Streptomyces rugosporus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIRSVVIVGGGTAGWMTASYLKAAFDDRIDVTLVESGNVRRIGVGEATFS
TVRHFFDYLGLDEREWLPRCAGGYKLGIRFENWSEPGEYFYHPFERLRVV
DGFNMAEWWLAVGTSFSEACYLTHRLCEAKRAPRMLDGSLFASEQRAQFP
YAYHFDADEVARYLSEYAIARGVRHVVDDVQHVGQDERGWISGVHTKQHG
EISGDLFVDCTGFRGLLINQTLGGRFQSFSDVLPNNRAVALRVPRENDED
MRPYTTATAMSAGWMWTIPLFKRDGNGYVYSDEFISPEEAERELRSTVAP
GRDDLEANHIQMRIGRNERTWINNCVAVGLSAAFVEPLESTGIFFIQHAI
EQLVKHFPGERWDPVLISAYNERMAHMVDGVKEFLVLHYKGAQREDTPYW
KAAKTRAMPDGLARKLELSASHLLDEQTIYPYYHGFETYSWITMNLGLGI
VPERPRPALLHMDPAPALAEFERLRREGDELIAALPSCYEYLASIQ
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 chain2wet Chain A Residue 1513 [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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PDB2wet Structural Insights in the Regioselectivity in the Enzymatic Chlorination of Tryptophan.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G9 G10 G11 T12 A13 E35 S36 V39 R41 I42 V44 G45 A47 V195 C225 T226 L345 F349 P352 G357 I358 I361
Binding residue
(residue number reindexed from 1)		G9 G10 G11 T12 A13 E35 S36 V39 R41 I42 V44 G45 A47 V180 C210 T211 L330 F334 P337 G342 I343 I346
Annotation score3
Enzymatic activity
Enzyme Commision number 1.14.19.58: tryptophan 5-halogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2wet, PDBe:2wet, PDBj:2wet
PDBsum2wet
PubMed19501593
UniProtA4D0H5|TRP5H_STRRG Tryptophan 5-halogenase PyrH (Gene Name=pyrH)

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