Structure of PDB 5v56 Chain B Binding Site BS01

Receptor Information
>5v56 Chain B (length=634) Species: 882,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPLSHCGRAAPCEPLRYNVCLGSVLPYGATSTLLAGDSDSQEEAHGKLVL
WSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVE
RERGWPDFLRCTPDRFPEGCTNEVQNIKFNSSGQCMVPLVRTDNPKSWYE
DVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRN
SNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRLGEPTS
NETLSCVIIFVIVYYALMAGVVWFVVLTYAWHTSFKALGTTYQPLSGKTS
YFHLLTWSLPFVLTVAILAVAQVDGDSVSGICFVGYKNYRYRAGFVLAPI
GLVLIVGGYFLIRGVMTLFSIKSNHAKALIVYGSTTGNTEYTAETIAREL
ADAGYEVDSRDAASVEAGGLFEGFDLVLLGCSTWGDDSIELQDDFIPLFD
SLEETGAQGRKVACFGCGDSSWEYFCGAVDAIEEKLKNLGAEIVQDGLRI
DGDPRAARDDIVGWAHDVRGAIKINETMLRLGIFGFLAFGFVLITFSCHF
YDFFNQAEWERSFRDYVLCQANVTIGLPDCEIKNRPSLLVEKINLFAMFG
TGIAMSTWVWTKATLLIWRRTWCRLTGQSDDHHH
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 chain5v56 Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5v56 Crystal structure of a multi-domain human smoothened receptor in complex with a super stabilizing ligand.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		N219 M230 W281 M301 D384 S387 F391 Y394 K395 R400 Q477 W480 E481 F484 P513 E518 N521
Binding residue
(residue number reindexed from 1)		N161 M172 W223 M243 D326 S329 F333 Y336 K337 R342 Q556 W559 E560 F563 P586 E591 N594
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:5v56, PDBe:5v56, PDBj:5v56
PDBsum5v56
PubMed28513578
UniProtP00323|FLAV_NITV2 Flavodoxin (Gene Name=DVU_2680);
Q99835|SMO_HUMAN Protein smoothened (Gene Name=SMO)

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