Structure of PDB 4mni Chain A Binding Site BS01

Receptor Information
>4mni Chain A (length=304) Species: 296591 (Polaromonas sp. JS666) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEVTLRLVSAFPENGIYVQRLLPWIAKVNAEGKGVLQINFLGGPKAIPTF
EAGNAVKTGVVDMAMNTGAFYTNVMPEADFLKLTQIPVAEQRKNGAFDAI
NKVWNEKGNTQYLARMVENQPFHIYTNKKIDKPDLSGQKIRISPVYRDFF
QALNANVVTTPPGEVYTALERGVVDGYGWPIGGIFDLNWQEKTKFRVDPG
FYDAEVSLTMNLPAYKKLTDAQRNYLQKQLLVLEAENTFWTRYGNVETAR
QETAGIQTIKFDAATSKAFREKAYEVGWAGAMKQSPEVAARFKTLFSKAE
NLYF
Ligand information
Ligand ID173
InChIInChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
InChIKeyFAQJJMHZNSSFSM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)C(=O)O
CACTVS 3.341OC(=O)C(=O)c1ccccc1
ACDLabs 10.04O=C(C(=O)O)c1ccccc1
FormulaC8 H6 O3
NameBENZOYL-FORMIC ACID;
OXO(PHENYL)ACETIC ACID
ChEMBLCHEMBL950
DrugBankDB02279
ZINCZINC000001529359
PDB chain4mni 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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PDB4mni Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y44 T94 F97 R168 S170 Y173 W206 P207
Binding residue
(residue number reindexed from 1)		Y17 T67 F70 R141 S143 Y146 W179 P180
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0055085 transmembrane transport

View graph for
Biological Process
External links
PDB RCSB:4mni, PDBe:4mni, PDBj:4mni
PDBsum4mni
PubMed25540822
UniProtQ122C7|DCTP2_POLSJ Solute-binding protein Bpro_4736 (Gene Name=Bpro_4736)

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