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Structure of PDB 1xls Chain A Binding Site BS02

Receptor Information >1xls Chain A (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] NEDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQL FTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILL ATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLF NPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALR SIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP

Ligand information Ligand ID 9CR InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+ InChIKey SHGAZHPCJJPHSC-ZVCIMWCZSA-N SMILES Software SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C CACTVS 3.370 CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1 ACDLabs 12.01 O=C(O)\C=C(\C=C\C=C(/C=C/C1=C(C)CCCC1(C)C)C)C CACTVS 3.370 CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1 OpenEye OEToolkits 1.7.6 CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C(=O)O)\C)/C Formula C20 H28 O2 Name (9cis)-retinoic acid ChEMBL CHEMBL705 DrugBank DB00523 ZINC ZINC000012661824 PDB chain 1xls Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 1xls The nuclear xenobiotic receptor CAR: structural determinants of constitutive activation and heterodimerization. Resolution 2.96 Å Binding residue (original residue number in PDB) I268 A272 Q275 W305 F313 R316 L326 A327 V342 C432 Binding residue (residue number reindexed from 1) I42 A46 Q49 W79 F87 R90 L100 A101 V116 C206 Annotation score 1 Binding affinity BindingDB: EC50=100nM,Ki=583nM,IC50=32nM,Kd=240nM

Enzymatic activity Enzyme Commision number ?

Gene Ontology Molecular Function GO:0003677 DNA binding GO:0003707 nuclear steroid receptor activity GO:0008270 zinc ion binding

	Biological Process
GO:0006355	regulation of DNA-templated transcription

	Cellular Component
GO:0005634	nucleus

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