Structure of PDB 4pgn Chain A Binding Site BS01

Receptor Information
>4pgn Chain A (length=308) Species: 207559 (Oleidesulfovibrio alaskensis G20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVTLNYANFPPASTFPCIQMEQWAHEVRTRTRGKVDVLTYPGGTLLGARN
MLRGVMSGQADIGCISLAYHPGVFPVMSVFELPLGFTSAEAASSVLWELY
SGLRPAELERVKVLTMFTSAPSHFMTVTPVRSLRDLQGMEIRGAGTLSAI
LEKLGATPVSMPMPEVPEAVQKGIIKGLFTSLDVMKDMNFAEMTGHVTRA
DQAVYPFAVIMNREAWERLSPDVQQVLDGLAAEHAAWTGRYLDAHVQDSM
RWAEEKHGVQVHTLPEEDIAAMRRSVQPLFDAWAQRAADKGADPDAVMRT
VDALKAQY
Ligand information
Ligand ID3IO
InChIInChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
InChIKeyRSTKLPZEZYGQPY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(=O)Cc2c1ccccc1nc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
CACTVS 3.341OC(=O)C(=O)Cc1c[nH]c2ccccc12
FormulaC11 H9 N O3
Name3-(1H-INDOL-3-YL)-2-OXOPROPANOIC ACID
ChEMBLCHEMBL485012
DrugBank
ZINCZINC000001532617
PDB chain4pgn Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pgn Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		P41 T45 F46 P47 S97 Y100 R173 M194 T211 V215 Y236 F238
Binding residue
(residue number reindexed from 1)		P10 T14 F15 P16 S66 Y69 R142 M163 T180 V184 Y205 F207
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0042597 periplasmic space

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Biological Process
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Cellular Component
External links
PDB RCSB:4pgn, PDBe:4pgn, PDBj:4pgn
PDBsum4pgn
PubMed25540822
UniProtQ315G1|DCTP2_OLEA2 Solute-binding protein Dde_0634 (Gene Name=Dde_0634)

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