Structure of PDB 4qin Chain A Binding Site BS01

Receptor Information
>4qin Chain A (length=447) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QCEVPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVT
GLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARR
EIVCRADGTMRLGEPTSNETLSCVIIFVIVYYALMAGVVWFVVLTYAWHT
SFKALGTTYQPLSGKTSYFHLLTWSLPFVLTVAILAVAQVDGDSVSGICF
VGYKNYRYRAGFVLAPIGLVLIVGGYFLIRGVMTLFSIKSNHADLEDNWE
TLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEM
KDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLAA
SKINETMLRLGIFGFLAFGFVLITFSCHFYDFFNQAEWERSFRDYVLCQA
NDCEIKNRPSLLVEKINLFAMFGTGIAMSTWVWTKATLLIWRRTWCR
Ligand information
Ligand IDSG8
InChIInChI=1S/C28H26ClF2N3OS/c1-32-20-5-7-21(8-6-20)34(16-17-3-2-4-19(15-17)18-11-13-33-14-12-18)28(35)27-25(29)24-22(30)9-10-23(31)26(24)36-27/h2-4,9-15,20-21,32H,5-8,16H2,1H3/t20-,21-
InChIKeyRXZDWPYJFCAZCW-MEMLXQNLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN[C@H]1CC[C@@H](CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl
OpenEye OEToolkits 1.7.6CNC1CCC(CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4c(c5c(ccc(c5s4)F)F)Cl
CACTVS 3.385CN[CH]1CC[CH](CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl
ACDLabs 12.01Fc1ccc(F)c2sc(c(Cl)c12)C(=O)N(C3CCC(NC)CC3)Cc5cccc(c4ccncc4)c5
FormulaC28 H26 Cl F2 N3 O S
Name3-chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain4qin Chain A Residue 1201 [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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PDB4qin Structural basis for Smoothened receptor modulation and chemoresistance to anticancer drugs.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N219 L221 M301 L303 D384 Y394 K395 H470 D473 W480 E481 F484 P513 E518
Binding residue
(residue number reindexed from 1)		N28 L30 M110 L112 D193 Y203 K204 H378 D381 W388 E389 F392 P409 E414
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:4qin, PDBe:4qin, PDBj:4qin
PDBsum4qin
PubMed25008467
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
Q99835|SMO_HUMAN Protein smoothened (Gene Name=SMO)

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