Structure of PDB 4n4w Chain A Binding Site BS01

Receptor Information
>4n4w Chain A (length=457) Species: 9606,373384 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGTADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPK
LEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTT
RNAYIQKYLSGQCEVPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDM
HSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIG
WLAQFMDGARREIVCRADGTMRLGEPTSNETLSCVIIFVIVYYALMAGVV
WFVVLTYAWHTSFKALGTTYQPLSGKTSYFHLLTWSLPFVLTVAILAVAQ
VDGDSVSGICFVGYKNYRYRAGFVLAPIGLVLIVGGYFLIRGVMTLFSIK
SNHPGLLSESKINETMLRLGIFGFLAFGFVLITFSCHFYDFFNQAEWERS
FRDYVLCQADCEIKNRPSLLVEKINLFAMFGTGIAMSTWVWTKATLLIWR
RTWCRLT
Ligand information
Ligand IDSNT
InChIInChI=1S/C23H27N5/c1-19-23(20(2)28(25-19)22-11-7-4-8-12-22)17-24-27-15-13-26(14-16-27)18-21-9-5-3-6-10-21/h3-12,17H,13-16,18H2,1-2H3/b24-17+
InChIKeyFOORCIAZMIWALX-JJIBRWJFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(n(n1)c2ccccc2)C)C=NN3CCN(CC3)Cc4ccccc4
ACDLabs 12.01N(=C/c1c(n(nc1C)c2ccccc2)C)\N3CCN(CC3)Cc4ccccc4
CACTVS 3.385Cc1nn(c2ccccc2)c(C)c1C=NN3CCN(CC3)Cc4ccccc4
OpenEye OEToolkits 1.7.6Cc1c(c(n(n1)c2ccccc2)C)/C=N/N3CCN(CC3)Cc4ccccc4
CACTVS 3.385Cc1nn(c2ccccc2)c(C)c1\C=N\N3CCN(CC3)Cc4ccccc4
FormulaC23 H27 N5
Name(E)-N-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanimine;
SANT-1
ChEMBLCHEMBL515916
DrugBank
ZINCZINC000019893370
PDB chain4n4w Chain A Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4n4w Structural basis for Smoothened receptor modulation and chemoresistance to anticancer drugs.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		M230 F274 W281 M326 V329 S387 F391 Y394 V463 T466 H470 E518 N521 L522 M525 T528
Binding residue
(residue number reindexed from 1)		M150 F194 W201 M246 V249 S307 F311 Y314 V380 T383 H387 E422 N425 L426 M429 T432
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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Biological Process
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Cellular Component
External links
PDB RCSB:4n4w, PDBe:4n4w, PDBj:4n4w
PDBsum4n4w
PubMed25008467
UniProtQ0SXH8;
Q99835|SMO_HUMAN Protein smoothened (Gene Name=SMO)

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