Structure of PDB 4pgp Chain B Binding Site BS01

Receptor Information
>4pgp Chain B (length=309) 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
VDALKAQYG
Ligand information
Ligand IDIAC
InChIInChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
InChIKeySEOVTRFCIGRIMH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)CC(=O)O
ACDLabs 12.01O=C(O)Cc2c1ccccc1nc2
CACTVS 3.370OC(=O)Cc1c[nH]c2ccccc12
FormulaC10 H9 N O2
Name1H-INDOL-3-YLACETIC ACID;
INDOLE ACETIC ACID
ChEMBLCHEMBL82411
DrugBankDB07950
ZINCZINC000000083860
PDB chain4pgp Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pgp Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		T45 F46 P47 Y100 R173 M194 T211 Y236
Binding residue
(residue number reindexed from 1)		T14 F15 P16 Y69 R142 M163 T180 Y205
Annotation score4
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:4pgp, PDBe:4pgp, PDBj:4pgp
PDBsum4pgp
PubMed25540822
UniProtQ315G1|DCTP2_OLEA2 Solute-binding protein Dde_0634 (Gene Name=Dde_0634)

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