Structure of PDB 8p0i Chain A Binding Site BS01

Receptor Information
>8p0i Chain A (length=857) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LFPWAQIRLPTAVVPLRYELSLHPNLTSMTFRGSVTISVQALQVTWNIIL
HSTGHNISRVTFMSAVSSQEKQAEILEYAYHGQIAIVAPEALLAGHNYTL
KIEYSANISSSYYGFYGFSYTDESNEKKYFAATQFEPLAARSAFPCFDEP
AFKATFIIKIIRDEQYTALSNMPKKSSVVLDDGLVQDEFSESVKMSTYLV
AFIVGEMKNLSQDVNGTLVSIYAVPEKIGQVHYALETTVKLLEFFQNYFE
IQYPLKKLDLVAIPDFEAGAMENWGLLTFREETLLYDSNTSSMADRKLVT
KIIAHELAHQWFGNLVTMKWWNDLWLNEGFATFMEYFSLEKIFKELSSYE
DFLDARFKTMKKDSLNSSHPISSSVQSSEQIEEMFDSLSYFKGSSLLLML
KTYLSEDVFQHAVVLYLHNHSYASIQSDDLWDSFNEVTNQTLDVKRMMKT
WTLQKGFPLVTVQKKGKELFIQQERFFLNTSYLWHIPLSYVTEGRNYSKY
QSVSLLDKKSGVINLTEEVLWVKVNINMNGYYIVHYADDDWEALIHQLKI
NPYVLSDKDRANLINNIFELAGLGKVPLKRAFDLINYLGNENHTAPITEA
LFQTDLIYNLLEKLGYMDLASRLVTRVFKLLQNQIQQQTWTDEGTPSMRE
LRSALLEFACTHNLGNCSTTAMKLFDDWMASNGTQSLPTDVMTTVFKVGA
KTDKGWSFLLGKYISIGSEAEKNKILEALASSEDVRKLYWLMKSSLNGDN
FRTQKLSFIIRTVGRHFPGHLLAWDFVKENWNKLVQKFPLGSYTIQNIVA
GSTYLFSTKTHLSEVQAFFENQSEATFRLRCVQEALEVIQLNIQWMEKNL
KSLTWWL
Ligand information
Ligand IDWC3
InChIInChI=1S/C26H28N6O3/c1-17-13-18(2)32(30-17)26-28-23(20-8-10-22(34-5)11-9-20)14-24(29-26)35-16-25(33)31(4)15-21-7-6-12-27-19(21)3/h6-14H,15-16H2,1-5H3
InChIKeyVJEOBRGFUNEYOH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(n(n1)c2nc(cc(n2)OCC(=O)N(C)Cc3cccnc3C)c4ccc(cc4)OC)C
CACTVS 3.385COc1ccc(cc1)c2cc(OCC(=O)N(C)Cc3cccnc3C)nc(n2)n4nc(C)cc4C
FormulaC26 H28 N6 O3
Name2-[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-methyl-N-[(2-methylpyridin-3-yl)methyl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain8p0i Chain A Residue 1107 [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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PDB8p0i Stabilization of the open conformation omicron f insulin-regulated aminopeptidase by a novel substrate-selective small-molecule inhibitor.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		Y272 E295 P296 A429 E431 H464 E465 H468 E487 E541 F544
Binding residue
(residue number reindexed from 1)		Y113 E136 P137 A270 E272 H305 E306 H309 E328 E382 F385
Annotation score1
External links
PDB RCSB:8p0i, PDBe:8p0i, PDBj:8p0i
PDBsum8p0i
PubMed39167040
UniProtQ9UIQ6|LCAP_HUMAN Leucyl-cystinyl aminopeptidase (Gene Name=LNPEP)

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