Structure of PDB 5w19 Chain A Binding Site BS01

Receptor Information
>5w19 Chain A (length=466) Species: 585 (Proteus vulgaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTD
SGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGR
GAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVT
EKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPV
SMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIF
DMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTY
GGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTG
GHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPA
TGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEY
EPPVLRHFTARLKPIE
Ligand information
Ligand ID9TD
InChIInChI=1S/C19H20N3O8P/c1-10-17(23)14(11(7-20-10)9-30-31(27,28)29)8-21-16(19(25)26)6-13-12-4-2-3-5-15(12)22-18(13)24/h2-5,7-8,13,21,23H,6,9H2,1H3,(H,22,24)(H,25,26)(H2,27,28,29)/t13-/m1/s1
InChIKeyQWYZKAZTPCEUQJ-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C@H]2C(=O)Nc3ccccc23)C(O)=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)C=[NH+][C-](CC2c3ccccc3NC2=O)C(=O)O)O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=[NH+]/[C-](C[C@@H]2c3ccccc3NC2=O)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=[NH+][C-](C[CH]2C(=O)Nc3ccccc23)C(O)=O)c1O
ACDLabs 12.01C(c1cnc(c(c1\C=[NH+]\[C-](C(O)=O)CC2c3c(NC2=O)cccc3)O)C)OP(O)(=O)O
FormulaC19 H20 N3 O8 P
Name1-carboxy-1-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-ide
ChEMBL
DrugBank
ZINC
PDB chain5w19 Chain A Residue 502 [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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PDB5w19 The crystal structure of Proteus vulgaris tryptophan indole-lyase complexed with oxindolyl-L-alanine: implications for the reaction mechanism.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F37 T50 Q99 G100 R101 F132 D133 T134 N194 D223 R226 S263 K266 R414 F459
Binding residue
(residue number reindexed from 1)		F36 T49 Q98 G99 R100 F131 D132 T133 N193 D222 R225 S262 K265 R413 F458
Annotation score1
Binding affinityMOAD: Ki~5uM
PDBbind-CN: -logKd/Ki=5.30,Kd~5uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y72 F132 D133 D223 A225 K266 I391 H458
Catalytic site (residue number reindexed from 1) Y71 F131 D132 D222 A224 K265 I390 H457
Enzyme Commision number 4.1.99.1: tryptophanase.
Gene Ontology
Molecular Function
GO:0009034 tryptophanase activity
GO:0016829 lyase activity
GO:0016830 carbon-carbon lyase activity
Biological Process
GO:0006520 amino acid metabolic process
GO:0006568 tryptophan metabolic process
GO:0006569 tryptophan catabolic process
GO:0009072 aromatic amino acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5w19, PDBe:5w19, PDBj:5w19
PDBsum5w19
PubMed30082510
UniProtP28796|TNAA_PROVU Tryptophanase (Gene Name=tnaA)

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