Structure of PDB 4jkv Chain A Binding Site BS01

Receptor Information
>4jkv Chain A (length=454) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKL
EDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTR
NAYIQKYLSGQCEVPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMH
SYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGW
LAQFMDGARREIVCRADGTMRLGEPTSNETLSCVIIFVIVYYALMAGVVW
FVVLTYAWHTSFKALGTTYQPGKTSYFHLLTWSLPFVLTVAILAVAQVDG
DSVSGICFVGYKNYRYRAGFVLAPIGLVLIVGGYFLIRGVMTLFSIKSNH
PGLLSEKAASKINETMLRLGIFGFLAFGFVLITFSCHFYDFFNQAEWERS
FRDYVLCQANCEIKNRPSLLVEKINLFAMFGTGIAMSTWVWTKATLLIWR
RTWC
Ligand information
Ligand ID1KS
InChIInChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
InChIKeySZBGQDXLNMELTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc(F)ccc1C(=O)N(C)C5CCN(c4nnc(c2ccnn2C)c3ccccc34)CC5
CACTVS 3.370Cn1nccc1c2nnc(N3CCC(CC3)N(C)C(=O)c4ccc(F)cc4C(F)(F)F)c5ccccc25
OpenEye OEToolkits 1.7.6Cn1c(ccn1)c2c3ccccc3c(nn2)N4CCC(CC4)N(C)C(=O)c5ccc(cc5C(F)(F)F)F
FormulaC26 H24 F4 N6 O
Name4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide
ChEMBLCHEMBL2142592
DrugBankDB12550
ZINCZINC000068247898
PDB chain4jkv Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jkv Structure of the human smoothened receptor bound to an antitumour agent.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		N219 M230 W281 D384 V386 S387 F391 Y394 R400 Q477 W480 E481 P513 E518 N521 L522
Binding residue
(residue number reindexed from 1)		N138 M149 W200 D301 V303 S304 F308 Y311 R317 Q394 W397 E398 P417 E422 N425 L426
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:4jkv, PDBe:4jkv, PDBj:4jkv
PDBsum4jkv
PubMed23636324
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
Q99835|SMO_HUMAN Protein smoothened (Gene Name=SMO)

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