Structure of PDB 5l7i Chain A Binding Site BS01

Receptor Information
>5l7i Chain A (length=564) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPPPLSHCGRAAPCEPLRYNVCLGSVLPYGATSTLLAGDSDSQEEAHGKL
VLWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAI
VERERGWPDFLRCTPDRFPEGCTNEVQNIKFNSSGQCEVPLVRTDNPKSW
YEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADW
RNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRLGEP
TSNETLSCVIIFVIVYYALMAGFVWFVVLTYAWHTSFLSGKTSYFHLLTW
SLPFVLTVAILAVAQVDGDSVSGICFVGYKNYRYRAGFVLAPIGLVLIVG
GYFLIRGVMTLFSARRQLADLEDNWETLNDNLKVIEKADNAAQVKDALTK
MRAAALDAQKKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTR
NAYIQKYLERARSTLSKINETMLRLGIFGFLAFGFVLITFSCHFYDFFNQ
AEWERSFRDYVLCQANVTDCEIKNRPSLLVEKINLFAMFGTGIAMSTWVW
TKATLLIWRRTWCR
Ligand information
Ligand IDVIS
InChIInChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
InChIKeyBPQMGSKTAYIVFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)Nc2ccc(Cl)c(c2)c3ccccn3
OpenEye OEToolkits 2.0.5CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)Nc2ccc(c(c2)c3ccccn3)Cl
FormulaC19 H14 Cl2 N2 O3 S
Name2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide
ChEMBLCHEMBL473417
DrugBankDB08828
ZINCZINC000040899447
PDB chain5l7i Chain A Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5l7i Structural basis of Smoothened regulation by its extracellular domains.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		W281 D384 S387 Y394 Q477 E518
Binding residue
(residue number reindexed from 1)		W225 D319 S322 Y329 Q500 E531
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0007166 cell surface receptor signaling pathway
GO:0022900 electron transport chain
Cellular Component
GO:0016020 membrane
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5l7i, PDBe:5l7i, PDBj:5l7i
PDBsum5l7i
PubMed27437577
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
Q99835|SMO_HUMAN Protein smoothened (Gene Name=SMO)

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