Structure of PDB 8sl7 Chain D Binding Site BS01

Receptor Information
>8sl7 Chain D (length=544) Species: 2584625 (Butyricicoccus sp. BIOML-A1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQYPLNVPAPHHFTYAVRDLPEVTVEQRERALQATHYNEFAFPSGMLTVD
MLSDSGTTAMTNHQWASLFLGDEAYGRNTGYYVLLDTFRDIFERGGEKNW
KKIIDLVRTDCRDVEKMMDEVYLCEYEGGLFNGGAAQMERPNAFIIQQGR
AAESVLMEIVRNILAKRHPGKKFTIPSNGHFDTTEGNIKQMGSIPRNLYN
KTLLWETPEGGRYEKNPFKGNMDIEKLEQLIQGVGPENVPLIFTCITNNP
VCGQAVSMGNLKEINRVAHKYNIPLVFDTARWAENAYFIKMNEEGYADKS
IAEIATEMFSYCDAFTMSAKKDGHANMGGMLAFRDKGLFWKNFSDFNEDG
TVKTDVGVLLKVKQISCYGNDSYGGMSGRDIMALAVGLYESCDFNYMNER
VAQCNYLAEGFYDAGVKGVVLPAGGHAVYINMDEFFDGKRGHDTFAGEGF
SLELIRRYGIRVSELGDYSMEYDLKTPEQQAEVCNVVRFAIDRSRLTKEH
LDYVIAAVKALYEDRENIPNMRIVWGHNLPMRHFHAFLEPYANE
Ligand information
Ligand IDBY3
InChIInChI=1S/C19H19ClN3O8P/c1-10-16(24)12(11(7-21-10)9-31-32(28,29)30)8-22-15(17(25)26)6-19(20)13-4-2-3-5-14(13)23-18(19)27/h2-5,7-8,15,24H,6,9H2,1H3,(H,23,27)(H,25,26)(H2,28,29,30)/b22-8+/t15-,19-/m0/s1
InChIKeyBXXCZCGSFDLCHB-ABVQHWRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC2(c3ccccc3NC2=O)Cl)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C[C@@]2(Cl)C(=O)Nc3ccccc23)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(C[C@@]2(c3ccccc3NC2=O)Cl)C(=O)O)O
ACDLabs 12.01O=P(O)(O)OCc1cnc(C)c(O)c1/C=N/C(CC1(Cl)c2ccccc2NC1=O)C(=O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](C[C]2(Cl)C(=O)Nc3ccccc23)C(O)=O)c1O
FormulaC19 H19 Cl N3 O8 P
Name(E)-3-[(3S)-3-chloro-2-oxo-2,3-dihydro-1H-indol-3-yl]-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine
ChEMBL
DrugBank
ZINC
PDB chain8sl7 Chain D 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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PDB8sl7 Mechanism-based inhibition of gut microbial tryptophanases reduces serum indoxyl sulfate.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		F42 S55 S57 Q150 G151 R152 F183 D184 T185 N251 D280 R283 S320 K323 S465 L467 R490 H535 F536
Binding residue
(residue number reindexed from 1)		F40 S53 S55 Q148 G149 R150 F181 D182 T183 N249 D278 R281 S318 K321 S463 L465 R488 H533 F534
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.99.1: tryptophanase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
Biological Process
GO:0006520 amino acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8sl7, PDBe:8sl7, PDBj:8sl7
PDBsum8sl7
PubMed37633277
UniProtA0A845MXR5

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