Structure of PDB 9b1i Chain A Binding Site BS01

Receptor Information
>9b1i Chain A (length=515) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSELLDLVGGLGRFQVLQTMALMVSIMWLCTQSMLENFSAAVPSHRCWAP
LLDNSTAVSTSLSPEALLAISIPPGPNQRPHQCRRFRQPQWQLLDPNATA
TSWSEADTEPCVDGWVYDRSIFTSTIVAKWNLVCDSHALKPMAQSIYLAG
ILVGAAACGPASDRFGRRLVLTWSYLQMAVMGTAAAFAPAFPVYCLFRFL
LAFAVAGVMMNTGTLLMEWTAARARPLVMTLNSLGFSFGHGLTAAVAYGV
RDWTLLQLVVSVPFFLCFLYSWWLPESARWLIIKGKPDQALQELRKVARI
NGHKEAKNLTIEVLMSSVKEEVASAKEPRSVLDLFCVPGLRFRTCISTLC
WFAFGFTFFGLALDLQALGSNIFLLQMFIGVVDIPAKMGALLLLSHLGRR
PTLAASLLLAGLCILANTLVPHEMGALRSALAVLGLGGVGAAFTCITIYS
SELFPTVLRMTAVGLGQMAARGGAILGPLVRLLGVHGPWLPLLVYGTVPV
LSGLAALLLPETQSL
Ligand information
Ligand IDA1AIJ
InChIInChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24)
InChIKeyYYBOLPLTQDKXPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(C)(C)Sc1ccncc1c1ccc(C#N)c2ccccc12
OpenEye OEToolkits 2.0.7CC(C)(C(=O)O)Sc1ccncc1c2ccc(c3c2cccc3)C#N
CACTVS 3.385CC(C)(Sc1ccncc1c2ccc(C#N)c3ccccc23)C(O)=O
FormulaC20 H16 N2 O2 S
Nameverinurad;
2-{[(3P)-3-(4-cyanonaphthalen-1-yl)pyridin-4-yl]sulfanyl}-2-methylpropanoic acid
ChEMBL
DrugBank
ZINC
PDB chain9b1i Chain A Residue 602 [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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PDB9b1i Transport mechanism and structural pharmacology of human urate transporter URAT1.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		I153 M211 F238 F356 F360 F361 K389 F445 R473
Binding residue
(residue number reindexed from 1)		I151 M209 F236 F354 F358 F359 K387 F443 R471
Annotation score1
External links
PDB RCSB:9b1i, PDBe:9b1i, PDBj:9b1i
PDBsum9b1i
PubMed39245778
UniProtQ96S37|S22AC_HUMAN Solute carrier family 22 member 12 (Gene Name=SLC22A12)

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