Structure of PDB 8tti Chain A Binding Site BS01

Receptor Information
>8tti Chain A (length=521) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNRINRIVILGGGTAGWMTASYLAKALGDTVTITLLEAGVGEATVPNLQR
VFFDFLGLREEEWMPECNAAFKTAVKFINWRTPGPGEAKARTIDGRPDHF
YHPFGLLPEHGQVPLSHYWAYNRAAGTTDEPFDYACFAETAAMDAVRAPK
WLDGRPATRYAWHFDAHLVAEFLRRHATERLNVEHVQGEMQQVLRDERGF
ITALRTVEGRDLEGDLFIDCSGFRGLLINKAMEEPFIDMNDQLLCNRAVA
TAIKHDDDAHGVEPYTSAIAMRSGWSWKIPMLGRFGTGYVYSSRFAEKDE
ATLDFCRMWGLDPENTPLNQVAFRVGRNRRAWVKNCVSIGLASCFLEPLE
STGIYFITAAIYQLTQHFPDRTFALALSDAFNHEIEAMFDDTRDFIQAHF
YVSPRTDTPFWKANKDLHLPEQMREKIAMYKAGLPINAPVTDESTYYGRF
EAEFRNFWTNGSYYCIFAGLGLRPDNPLPMLRHRPEQVREAQALFAGVKD
KQRELVETLPSNLEFLRSLHG
Ligand information
Ligand IDTRP
InChIInChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
InChIKeyQIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc2c1ccccc1nc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c2ccccc12)C(O)=O
CACTVS 3.341N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
FormulaC11 H12 N2 O2
NameTRYPTOPHAN
ChEMBLCHEMBL54976
DrugBankDB00150
ZINCZINC000000083315
PDB chain8tti Chain A Residue 600 [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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PDB8tti Crystallographic and thermodynamic evidence of negative cooperativity of flavin and tryptophan binding in the flavin-dependent halogenases AbeH and BorH.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		V52 P53 H109 P110 F111 E357 Y453 Y454 E460 F464 W465
Binding residue
(residue number reindexed from 1)		V45 P46 H102 P103 F104 E350 Y446 Y447 E453 F457 W458
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004497 monooxygenase activity

View graph for
Molecular Function
External links
PDB RCSB:8tti, PDBe:8tti, PDBj:8tti
PDBsum8tti
PubMed37662313
UniProtM9QSI0

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