Structure of PDB 8v9p Chain A Binding Site BS01

Receptor Information
>8v9p 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 IDYQK
InChIInChI=1S/C19H20N3O9P/c1-10-16(23)12(11(7-20-10)9-31-32(28,29)30)8-21-15(17(24)25)6-19(27)13-4-2-3-5-14(13)22-18(19)26/h2-5,7-8,20,23,27H,6,9H2,1H3,(H,22,26)(H,24,25)(H2,28,29,30)/b12-8-,21-15+/t19-/m0/s1
InChIKeyMNDDBLQWOZGYHE-LDSSDFKRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCC/1=CNC(C)=C(O)C\1=C\N=C(/CC1(O)c2ccccc2NC1=O)C(=O)O
CACTVS 3.385CC1=C(O)C(=C\N=C(C[C@@]2(O)C(=O)Nc3ccccc23)C(O)=O)/C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC1=C(C(=CN=C(CC2(c3ccccc3NC2=O)O)C(=O)O)C(=CN1)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7CC1=C(/C(=C\N=C(/C[C@@]2(c3ccccc3NC2=O)O)\C(=O)O)/C(=CN1)COP(=O)(O)O)O
CACTVS 3.385CC1=C(O)C(=CN=C(C[C]2(O)C(=O)Nc3ccccc23)C(O)=O)C(=CN1)CO[P](O)(O)=O
FormulaC19 H20 N3 O9 P
Name(2~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]-1~{H}-pyridin-4-ylidene]methyl]imino-3-[(3~{S})-3-oxidanyl-2-oxidanylidene-1~{H}-indol-3-yl]propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8v9p Chain A Residue 503 [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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PDB8v9p Proteus vulgaris tryptophan indole-lyase complexed with L-ethionine
Resolution1.85 Å
Binding residue
(original residue number in PDB)		T50 Q99 G100 R101 F132 D133 T134 N194 D223 R226 S263 K266 V389 R414 F459
Binding residue
(residue number reindexed from 1)		T49 Q98 G99 R100 F131 D132 T133 N193 D222 R225 S262 K265 V388 R413 F458
Annotation score1
Enzymatic activity
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:8v9p, PDBe:8v9p, PDBj:8v9p
PDBsum8v9p
PubMed
UniProtP28796|TNAA_PROVU Tryptophanase (Gene Name=tnaA)

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