Structure of PDB 1k3u Chain A Binding Site BS01

Receptor Information
>1k3u Chain A (length=268) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALEL
GVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLL
MYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAP
IFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGALPLHHLIEKL
KEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQ
MLAELRSFVSAMKAASRA
Ligand information
Ligand IDIAD
InChIInChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1
InChIKeyVAFNMNRKDDAKRM-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)C[CH](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O
ACDLabs 10.04O=C(O)CC(C(=O)O)NC(=O)Cc2c1ccccc1nc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(=O)NC(CC(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(=O)N[C@@H](CC(=O)O)C(=O)O
CACTVS 3.341OC(=O)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O
FormulaC14 H14 N2 O5
NameN-[1H-INDOL-3-YL-ACETYL]ASPARTIC ACID
ChEMBL
DrugBankDB07951
ZINCZINC000000056756
PDB chain1k3u Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1k3u Crystal structures of a new class of allosteric effectors complexed to tryptophan synthase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F22 D60 I64 L100 Y175 T183 G184 F212 G213 I214 I232 S233 G234 S235
Binding residue
(residue number reindexed from 1)		F22 D60 I64 L100 Y175 T183 G184 F212 G213 I214 I232 S233 G234 S235
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) E49 D60 Y175
Catalytic site (residue number reindexed from 1) E49 D60 Y175
Enzyme Commision number 4.2.1.20: tryptophan synthase.
Gene Ontology
Molecular Function
GO:0004834 tryptophan synthase activity
GO:0005515 protein binding
GO:0016829 lyase activity
Biological Process
GO:0000162 tryptophan biosynthetic process
GO:0006568 tryptophan metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1k3u, PDBe:1k3u, PDBj:1k3u
PDBsum1k3u
PubMed11756456
UniProtP00929|TRPA_SALTY Tryptophan synthase alpha chain (Gene Name=trpA)

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