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Structure of PDB 1k7f Chain A Binding Site BS01

Receptor Information
>1k7f Chain A (length=253) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALEL
GVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLL
MYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAP
IFICPPNADDDLLRQVASYGRGYTYLLSLHHLIEKLKEYHAAPALQGFGI
SSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKA
ASR
Ligand information
Ligand IDIAV
InChIInChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyAZEGJHGXTSUPPG-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)O)NC(=O)Cc1c[nH]c2c1cccc2
CACTVS 3.341CC(C)[CH](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O
CACTVS 3.341CC(C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)Cc2c1ccccc1nc2)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)O)NC(=O)Cc1c[nH]c2c1cccc2
FormulaC15 H18 N2 O3
NameN-[1H-INDOL-3-YL-ACETYL]VALINE ACID
ChEMBL
DrugBankDB07953
ZINCZINC000000056772
PDB chain1k7f Chain A Residue 401 [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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PDB1k7f Crystal structures of a new class of allosteric effectors complexed to tryptophan synthase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A59 D60 L100 A129 Y175 F212 G234 S235
Binding residue
(residue number reindexed from 1)		A59 D60 L100 A129 Y175 F198 G220 S221
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:1k7f, PDBe:1k7f, PDBj:1k7f
PDBsum1k7f
PubMed11756456
UniProtP00929|TRPA_SALTY Tryptophan synthase alpha chain (Gene Name=trpA)

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