Structure of PDB 8p0i Chain B Binding Site BS01

Receptor Information
>8p0i Chain B (length=851) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPWAQIRLPTAVVPLRYELSLHPNLTSMTFRGSVTISVQALQVTWNIILH
STGHNISRVTFSEKQAEILEYAYHGQIAIVAPEALLAGHNYTLKIEYSAN
ISSSYYGFYGFSYTDESNEKKYFAATQFEPLAARSAFPCFDEPAFKATFI
IKIIRDEQYTALSNMPKKSSVVLDDGLVQDEFSESVKMSTYLVAFIVGEM
KNLSQDVNGTLVSIYAVPEKIGQVHYALETTVKLLEFFQNYFEIQYPLKK
LDLVAIPDFEAGAMENWGLLTFREETLLYDSNTSSMADRKLVTKIIAHEL
AHQWFGNLVTMKWWNDLWLNEGFATFMEYFSLEKIFKELSSYEDFLDARF
KTMKKDSLNSSHPISSSVQSSEQIEEMFDSLSYFKGSSLLLMLKTYLSED
VFQHAVVLYLHNHSYASIQSDDLWDSFNEVTNQTLDVKRMMKTWTLQKGF
PLVTVQKKGKELFIQQERFFLNDTSYLWHIPLSYVTEGRNYSKYQSVSLL
DKKSGVINLTEEVLWVKVNINMNGYYIVHYADDDWEALIHQLKINPYVLS
DKDRANLINNIFELAGLGKVPLKRAFDLINYLGNENHTAPITEALFQTDL
IYNLLEKLGYMDLASRLVTRVFKLLQNQIQQQTWTDEGTPSMRELRSALL
EFACTHNLGNCSTTAMKLFDDWMASNGTQSLPTDVMTTVFKVGAKTDKGW
SFLLGKYISIGSEAEKNKILEALASSEDVRKLYWLMKSSLNGDNFRTQKL
SFIIRTVGRHFPGHLLAWDFVKENWNKLVQKFPLGSYTIQNIVAGSTYLF
STKTHLSEVQAFFENQSEATFRLRCVQEALEVIQLNIQWMEKNLKSLTWW
L
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 B 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 Q293 E295 P296 A429 M430 E431 H468 N486 E487 E541 F544
Binding residue
(residue number reindexed from 1)		Y106 Q127 E129 P130 A263 M264 E265 H302 N320 E321 E375 F378
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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