Structure of PDB 4qim Chain A Binding Site BS01

Receptor Information
>4qim Chain A (length=457) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGQCEVPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGA
VTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGA
RREIVCRADGTMRLGEPTSNETLSCVIIFVIVYYALMAGVVWFVVLTYAW
HTSFKALLSGKTSYFHLLTWSLPFVLTVAILAVAQVDGDSVSGICFVGYK
NYRYRAGFVLAPIGLVLIVGGYFLIRGVMTLFSIKSNHADLEDNWETLND
NLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFR
HGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLAASKIN
ETMLRLGIFGFLAFGFVLITFSCHFYDFFNQAEWERSFRDYVLCQANVTI
GLPTKQPIPDCEIKNRPSLLVEKINLFAMFGTGIAMSTWVWTKATLLIWR
RTWCRLT
Ligand information
Ligand IDA8T
InChIInChI=1S/C27H29N5O/c1-27(2,33)21-12-13-25(28-19-21)31-14-16-32(17-15-31)26-23-11-7-6-10-22(23)24(29-30-26)18-20-8-4-3-5-9-20/h3-13,19,33H,14-18H2,1-2H3
InChIKeyKSWYJUIFHPSZOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(O)c1ccc(nc1)N2CCN(CC2)c3nnc(Cc4ccccc4)c5ccccc35
OpenEye OEToolkits 1.7.6CC(C)(c1ccc(nc1)N2CCN(CC2)c3c4ccccc4c(nn3)Cc5ccccc5)O
ACDLabs 12.01n1cc(ccc1N5CCN(c3nnc(c2c3cccc2)Cc4ccccc4)CC5)C(O)(C)C
FormulaC27 H29 N5 O
Name2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol
ChEMBLCHEMBL485870
DrugBank
ZINCZINC000043197966
PDB chain4qim 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

[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]
PDB4qim Structural basis for Smoothened receptor modulation and chemoresistance to anticancer drugs.
Resolution2.61 Å
Binding residue
(original residue number in PDB)		N219 L221 W281 D384 V386 S387 F391 Y394 K395 R400 H470 D473 Q477 E518 N521
Binding residue
(residue number reindexed from 1)		N30 L32 W92 D189 V191 S192 F196 Y199 K200 R205 H374 D377 Q381 E422 N425
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4qim, PDBe:4qim, PDBj:4qim
PDBsum4qim
PubMed25008467
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
Q99835|SMO_HUMAN Protein smoothened (Gene Name=SMO)

[Back to BioLiP]