Structure of PDB 9c61 Chain A Binding Site BS01

Receptor Information
>9c61 Chain A (length=319) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRILLPKNVIVECMVATNASIWLGCGHTDRGQLSFLDLNTEGYTSEEVA
DSRILCLALVHLPVEKESWIVSGTQSGTLLVINTEDGKKRHTLEKMTDSV
TCLYCNSFSQKNFLLVGTADGKLAIFEDKTVKLKGAAPLKILNIGNVSTP
LMCLSESNVMWGGCGTKIFSFSNDFTIQKLIETRTSQLFSYAAFSDSNII
TVVVDTALYIAKQNSPVVEVWDKKTEKLCGLIDCVHFLREKMSYSGRVKT
LCLQKNTALWIGTGGGHILLLDLSTRRLIRVIYNFCNSVRVMMTAQLNVM
LVLGYNRKEIQSCLTVWDI
Ligand information
Ligand IDA1AUU
InChIInChI=1S/C19H22FN3O2/c20-14-1-2-17-15(10-14)16(11-22-17)12-4-7-23(8-5-12)19(25)13-3-6-21-18(24)9-13/h1-2,10-13,22H,3-9H2,(H,21,24)/t13-/m1/s1
InChIKeyQDBIALQKWZMDJW-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1ccc2[nH]cc(C3CCN(CC3)C(=O)[CH]4CCNC(=O)C4)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)c(c[nH]2)C3CCN(CC3)C(=O)C4CCNC(=O)C4
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)c(c[nH]2)C3CCN(CC3)C(=O)[C@@H]4CCNC(=O)C4
ACDLabs 12.01O=C(C1CC(=O)NCC1)N1CCC(CC1)c1c[NH]c2ccc(F)cc12
CACTVS 3.385Fc1ccc2[nH]cc(C3CCN(CC3)C(=O)[C@@H]4CCNC(=O)C4)c2c1
FormulaC19 H22 F N3 O2
Name(4R)-4-[4-(5-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]piperidin-2-one
ChEMBL
DrugBank
ZINC
PDB chain9c61 Chain A Residue 2601 [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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PDB9c61 Crystal structure of the human LRRK2 WDR domain in complex with CACHE1193-26
Resolution2.6 Å
Binding residue
(original residue number in PDB)		V2375 D2377 C2384 I2387 R2442
Binding residue
(residue number reindexed from 1)		V220 D222 C229 I232 R276
Annotation score1
External links