Structure of PDB 6xe6 Chain A Binding Site BS03

Receptor Information
>6xe6 Chain A (length=826) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSYAALIADWPVVVLGMCTMFIVVCALVGVLVPELPDFSDPLLGFEPRGT
AIGQRLVTWNNMVKNTGYKATLANVPSDRYSRVVFLWNLPAIKSMCNVDN
SRIRSHPQFGDCCPSWTLGNYIAILNNRSSCQKIVERDVSHTLKLLRTCA
KHYPRKCTKYNAVYQILHYLVDKDFMTPKTPALKYSMLFSPTEKGESMMN
IYLDNFENWNTGIEFGIKHSLFQDYLLMDTVYPAIAIVIVLLVMCVYTKS
MFITLMTMFAIISSLIVSYFLYRVVFHFEFFPFMNLTALIILVGIGADDA
FVLCDVWNYTKFDKPHAETSETVSITLQHAALSMFVTSFTTAAAFYANYV
SNITAIRCFGVYAGTAILVNYVLMVTWLPAVVVLHERYCQKCHKVLFAIS
EASRIFFEKVLPCIVIKFRYLWLFWFLALTVGGAYIVCINPKMKLPSLEL
SEFQVFRSSHPFERYDAEYKKHHGEELHMPITVIWGVSPEDNGNPLNPKS
KGKLTLDSSFNIASPASQAWILHFCQKLRNQTFFYQTDEQDFTSCFIETF
KQWMENQDCPCCSHWSFPYKQEIFELCIKRAIMEYHLDSKTPGPRFDIND
TIRAVVLEFQSTYLFTLAYEKMHQFYKEVDSWISSELSSAPEGLSNGWFV
SNLEFYDLQDSLSDGTLIAMGLSVAVAFSVMLLTTWNIIISLYAIISIAG
TIFVTVGSLVLLGWELNVLESVTISVAVGLSVDFAVHYGVAYRLAPDPDR
EGKVIFSLSRVGSAMAMAALTTFVAGAMMMPSTVLAYTQLGTFMMLIMCI
SWAFATFFFQCMCRCLGPQGTCGQIP
Ligand information
Ligand IDY01
InChIInChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyWLNARFZDISHUGS-MIXBDBMTSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O
OpenEye OEToolkits 1.6.1CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
OpenEye OEToolkits 1.6.1CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C
CACTVS 3.352CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O
FormulaC31 H50 O4
NameCHOLESTEROL HEMISUCCINATE
ChEMBL
DrugBank
ZINCZINC000058638837
PDB chain6xe6 Chain A Residue 1303 [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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PDB6xe6 Structure of human Dispatched-1 provides insights into Hedgehog ligand biogenesis.
Resolution4.53 Å
Binding residue
(original residue number in PDB)		D579 H603 H1055 R1078 A1082
Binding residue
(residue number reindexed from 1)		D305 H329 H737 R760 A764
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:6xe6, PDBe:6xe6, PDBj:6xe6
PDBsum6xe6
PubMed32646883
UniProtQ96F81|DISP1_HUMAN Protein dispatched homolog 1 (Gene Name=DISP1)

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