Structure of PDB 6i8b Chain B Binding Site BS02

Receptor Information
>6i8b Chain B (length=194) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRNIVGCRIQHGWKEGNGPVTQWKGTVLDQVPVNPSLYLIKYDGFDCVYG
LELNKDERVSALEVLPDRVATHLADTMIGKAVEHMFETDGSKDEWRGMVL
ARAPVMNTWFYITYEKDPVLYMYQLLDDYKEGDLRIMPDSLVGKQVEYAG
SKRTGMVIHQVEAKPSVYFIKFDDDFHIYVYDLVKTSAENLYFQ
Ligand information
Ligand IDH7T
InChIInChI=1S/C42H58N8O4/c1-42(2)36-23-38(54-29-31-6-7-31)39(24-37(36)44-41(42)43)53-20-5-16-48-25-32-8-9-35(22-33(32)26-48)52-21-13-34-27-50(46-45-34)28-40(51)49-18-11-30(12-19-49)10-17-47-14-3-4-15-47/h8-9,22-24,27,30-31H,3-7,10-21,25-26,28-29H2,1-2H3,(H2,43,44)
InChIKeyXPEJZXWPKDAYFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(c2cc(c(cc2N=C1N)OCCCN3Cc4ccc(cc4C3)OCCc5cn(nn5)CC(=O)N6CCC(CC6)CCN7CCCC7)OCC8CC8)C
CACTVS 3.385CC1(C)C(=Nc2cc(OCCCN3Cc4ccc(OCCc5cn(CC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC8CC8)cc12)N
FormulaC42 H58 N8 O4
Name2-[4-[2-[[2-[3-[2-azanyl-5-(cyclopropylmethoxy)-3,3-dimethyl-indol-6-yl]oxypropyl]-1,3-dihydroisoindol-5-yl]oxy]ethyl]-1,2,3-triazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
ChEMBLCHEMBL4451634
DrugBank
ZINC
PDB chain6i8b Chain E Residue 302 [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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PDB6i8b A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		R51 A119
Binding residue
(residue number reindexed from 1)		R2 A70
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.00,Kd=9.9nM
BindingDB: Kd=111nM,EC50=270nM,IC50=33nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0007276 gamete generation

View graph for
Biological Process
External links
PDB RCSB:6i8b, PDBe:6i8b, PDBj:6i8b
PDBsum6i8b
PubMed31550156
UniProtQ9Y657|SPIN1_HUMAN Spindlin-1 (Gene Name=SPIN1)

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