Structure of PDB 7rpk Chain A Binding Site BS22

Receptor Information
>7rpk Chain A (length=953) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FKFPRSYAALLADWPVVVLGMCTLLIVVCALVGVLVPELPDFSDPLLGFE
PRGTTIGQRLVTWNNMMRNTGYKATLANYPYKYAEEQARSHRDDRWSDDH
HEREVDWNFQKDSFFCDVPSDGYSRVVFASAGGETLWNLPAIKSMCDVDN
SRIRSHPQFSDLCQRTTAVSCCPSWTLGNYIAILNNRSSCQKIVERDVSH
TLKLLRTCAKHYQNGTLGPDCWDKAARRKDQLKCTNVPRKCTKYNAVYQI
LHYLVDKDFMTPKTADYAVPALKYSMLFSPTEKGESMMNIYLDNFENWNS
SDGITTVTGIEFGIKHSLFQDYLLMDTVYPAIAIAIVLLIMCVYTKSMFI
TLMTMFAIISSLIVSYFLYRVVFNFEFFPFMNLTALIILVGIGADDAFVL
CDVWNYTKFDKPRAETSEAVSVTLQHAALSMFVTSFTTAAAFYANYVSNI
TAIRCFGVYAGTAILVNYVLMVTWLPAVIVLHERYLLNIFCWAVLCQKCR
RVLFAVSEASRIFFEKVLPCIVIKFRYLWLIWFLALTVGGAYIVCVNPKM
KLPSLELSEFQVFRSSHPFERYDAEFKKLFMFERVHHGEELHMPITVIWG
VSPEDSGDPLNPKSKGELTLDSTFNIASPASQAWILHFCQKLRNQTFFHQ
TEQQDFTSCFIETFKQWMENQDCDEPALYPCCSHCSFPYKQEVFELCIKK
AIMELDRSTGYHLNNKTPGPRFDINDTIRAVVLEFQSTFLFTLAYEKMQQ
FYKEVDSWISHELSSAPEGLSRGWFVSNLEFYDLQDSLSDGTLIAMGLSV
AVAFSVMLLTTWNIIISLYAIVSIAGTIFVTVGSLVLLGWELNVLESVTI
SVAVGLSVDFAVHYGVAYRLAPDPDREGKVIFSLSRMGSAIAMAALTTFV
AGAMMMPSTVLAYTQLGTFMMLVMCVSWAFATFFFQCLCRCLGPQGTCGQ
IPF
Ligand information
Ligand IDAV0
InChIInChI=1S/C47H88O22/c1-3-5-7-9-11-13-15-17-19-47(20-18-16-14-12-10-8-6-4-2,25-62-43-39(60)35(56)41(29(23-50)66-43)68-45-37(58)33(54)31(52)27(21-48)64-45)26-63-44-40(61)36(57)42(30(24-51)67-44)69-46-38(59)34(55)32(53)28(22-49)65-46/h27-46,48-61H,3-26H2,1-2H3/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m1/s1
InChIKeyMADJBYLAYPCCOO-VWHTXWAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCC(CCCCCCCCCC)(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
ACDLabs 12.01C2(C(C(O)C(OC1OC(CO)C(O)C(O)C1O)C(CO)O2)O)OCC(CCCCCCCCCC)(CCCCCCCCCC)COC4OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O
CACTVS 3.385CCCCCCCCCCC(CCCCCCCCCC)(CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
CACTVS 3.385CCCCCCCCCCC(CCCCCCCCCC)(CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O)CO[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6CCCCCCCCCCC(CCCCCCCCCC)(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)COC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O
FormulaC47 H88 O22
NameLauryl Maltose Neopentyl Glycol;
2,2-didecylpropane-1,3-bis-b-D-maltopyranoside;
2-decyl-2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}dodecyl4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
ChEMBL
DrugBank
ZINC
PDB chain7rpk Chain A Residue 2127 [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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PDB7rpk Dispatched uses Na + flux to power release of lipid-modified Hedgehog.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Q843 F846 T853 Q856 E859 N860 I892 L895 Y901
Binding residue
(residue number reindexed from 1)		Q653 F656 T663 Q666 E669 N670 I702 L705 Y711
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:7rpk, PDBe:7rpk, PDBj:7rpk
PDBsum7rpk
PubMed34707294
UniProtQ3TDN0|DISP1_MOUSE Protein dispatched homolog 1 (Gene Name=Disp1)

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