Structure of PDB 5v57 Chain A Binding Site BS01

Receptor Information
>5v57 Chain A (length=645) Species: 882,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPPLSHCGRAAPCEPLRYNVCLGSVLPYGATSTLLAGDSDSQEEAHGKLV
LWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIV
ERERGWPDFLRCTPDRFPEGCTNEVQNIKFNSSGQCEVPLVRTDNPKSWY
EDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWR
NSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRLGEPT
SNETLSCVIIFVIVYYALMAGVVWFVVLTYAWHTSFKALGTTYQPLSGKT
SYFHLLTWSLPFVLTVAILAVAQVDGDSVSGICFVGYKNYRYRAGFVLAP
IGLVLIVGGYFLIRGVMTLFSIKSNHAKALIVYGSTTGNTEYTAETIARE
LADAGYEVDSRDAASVEAGGLFEGFDLVLLGCSTWGDDSIELQDDFIPLF
DSLEETGAQGRKVACFGCGDSSWEYFCGAVDAIEEKLKNLGAEIVQDGLR
IDGDPRAARDDIVGWAHDVRGAIKINETMLRLGIFGFLAFGFVLITFSCH
FYDFFNQAEWERSFRDYVLCQANVTIGLPTKQPIPDCEIKNRPSLLVEKI
NLFAMFGTGIAMSTWVWTKATLLIWRRTWCRLTGQSDDHHHHHHH
Ligand information
Ligand ID836
InChIInChI=1S/C26H24F3N7O3/c1-33(25(37)20-8-7-17(36(38)39)15-21(20)26(27,28)29)16-10-13-35(14-11-16)24-19-6-4-3-5-18(19)23(31-32-24)22-9-12-30-34(22)2/h3-9,12,15-16H,10-11,13-14H2,1-2H3
InChIKeyZDEZQXNVPSUJHK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1c(ccn1)c2c3ccccc3c(nn2)N4CCC(CC4)N(C)C(=O)c5ccc(cc5C(F)(F)F)[N+](=O)[O-]
CACTVS 3.385Cn1nccc1c2nnc(N3CCC(CC3)N(C)C(=O)c4ccc(cc4C(F)(F)F)[N+]([O-])=O)c5ccccc25
FormulaC26 H24 F3 N7 O3
NameN-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain5v57 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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PDB5v57 Crystal structure of a multi-domain human smoothened receptor in complex with a super stabilizing ligand.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		N219 M230 W281 D384 S387 F391 Y394 R400 Q477 W480 E481 P513 E518 N521
Binding residue
(residue number reindexed from 1)		N162 M173 W224 D327 S330 F334 Y337 R343 Q557 W560 E561 P593 E598 N601
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
GO:0009055 electron transfer activity
GO:0010181 FMN binding
Biological Process
GO:0007166 cell surface receptor signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5v57, PDBe:5v57, PDBj:5v57
PDBsum5v57
PubMed28513578
UniProtP00323|FLAV_NITV2 Flavodoxin (Gene Name=DVU_2680);
Q99835|SMO_HUMAN Protein smoothened (Gene Name=SMO)

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