Structure of PDB 8ttj Chain C Binding Site BS01

Receptor Information
>8ttj Chain C (length=521) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNRINRIVILGGGTAGWMTASYLAKALGDTVTITLLEAPGVGEATVPNLQ
RVFFDFLGLREEEWMPECNAAFKTAVKFINWRTPGPGEAKARTIDGRPDH
FYHPFGLLPEHGQVPLSHYWAYNRAAGTTDEPFDYACFAETAAMDAVRAP
KWLDGRPATRYAWHFDAHLVAEFLRRHATERLNVEHVQGEMQQVLRDERG
FITALRTVEGRDLEGDLFIDCSGFRGLLINKAMEEPFIDMNDQLLCNRAV
ATAIKHDDDAHGVEPYTSAIAMRSGWSWKIPMLGRFGTGYVYSSRFAEKD
EATLDFCRMWGLDPENTPLNQVAFRVGRNRRAWVKNCVSIGLASCFLEPL
ESTGIYFITAAIYQLTQHFPDRTFALALSDAFNHEIEAMFDDTRDFIQAH
FYVSPRTDTPFWKANKDLHLPEQMREKIAMYKAGLPINAPVTDESTYYGR
FEAEFRNFWTNGSYYCIFAGLGLRPDNPLPMLRHRPEQVREAQALFAGVK
DKQRELVETLPSNLEFLRSLH
Ligand information
Ligand ID6CW
InChIInChI=1S/C11H11ClN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
InChIKeyFICLVQOYKYBXFN-VIFPVBQESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc2c1ccc(Cl)cc1nc2
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)[nH]cc2CC(C(=O)O)N
CACTVS 3.341N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(O)=O
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)[nH]cc2C[C@@H](C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c2cc(Cl)ccc12)C(O)=O
FormulaC11 H11 Cl N2 O2
Name6-CHLORO-L-TRYPTOPHAN
ChEMBL
DrugBank
ZINCZINC000002020167
PDB chain8ttj Chain C 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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PDB8ttj 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 K79 H109 F111 E357 Y453 Y454 E460 F464 W465
Binding residue
(residue number reindexed from 1)		V46 P47 K73 H103 F105 E351 Y447 Y448 E454 F458 W459
Annotation score1
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:8ttj, PDBe:8ttj, PDBj:8ttj
PDBsum8ttj
PubMed37662313
UniProtM9QSI0

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