Structure of PDB 5jsj Chain A Binding Site BS01

Receptor Information
>5jsj Chain A (length=195) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRNIVGCRIQHGWKEGNGPVTQWKGTVLDQVPVNPSLYLIKYDGFDCVY
GLELNKDERVSALEVLPDRVATSRISDAHLADTMIGKAVEHMFETEDGSK
DEWRGMVLARAPVMNTWFYITYEKDPVLYMYQLLDDYKEGDLRIMPDSLV
GKQVEYAKEDGSKRTGMVIHQVEAKPSVYFIKFDDDFHIYVYDLV
Ligand information
Ligand ID6PD
InChIInChI=1S/C41H60N6O3/c48-40(46-27-15-33(16-28-46)13-25-43-19-1-2-20-43)35-7-12-38(41(49)47-29-17-34(18-30-47)14-26-44-21-3-4-22-44)39(31-35)42-36-8-10-37(11-9-36)50-32-45-23-5-6-24-45/h7-12,31,33-34,42H,1-6,13-30,32H2
InChIKeyLPCWQWNRCGWRFC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(N1CC[C@H](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[C@@H](CCN5CCCC5)CC4)c(Nc6ccc(OCN7CCCC7)cc6)c3
CACTVS 3.385O=C(N1CC[CH](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[CH](CCN5CCCC5)CC4)c(Nc6ccc(OCN7CCCC7)cc6)c3
OpenEye OEToolkits 2.0.6c1cc(ccc1Nc2cc(ccc2C(=O)N3CCC(CC3)CCN4CCCC4)C(=O)N5CCC(CC5)CCN6CCCC6)OCN7CCCC7
FormulaC41 H60 N6 O3
Name[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-[4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]carbonyl-3-[[4-(pyrrolidin-1-ylmethoxy)phenyl]amino]phenyl]methanone
ChEMBLCHEMBL4476514
DrugBank
ZINC
PDB chain5jsj Chain A Residue 301 [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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PDB5jsj Developing Spindlin1 small-molecule inhibitors by using protein microarrays
Resolution2.348 Å
Binding residue
(original residue number in PDB)		W62 W72 Y91 F94 C96 Y98 F141 W151 D173 Y177 Y179 H252
Binding residue
(residue number reindexed from 1)		W14 W24 Y43 F46 C48 Y50 F93 W103 D125 Y129 Y131 H188
Annotation score1
Binding affinityMOAD: Kd=4uM
PDBbind-CN: -logKd/Ki=5.40,Kd=4uM
BindingDB: Kd=4000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0007276 gamete generation

View graph for
Biological Process
External links
PDB RCSB:5jsj, PDBe:5jsj, PDBj:5jsj
PDBsum5jsj
PubMed28504676
UniProtQ9Y657|SPIN1_HUMAN Spindlin-1 (Gene Name=SPIN1)

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