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Receptor Information

>7b12 Chain w (length=220) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TTIAGLVFQDGVILGADTRATNDSVVADKSCEKIHFIAPKIYCCGAGVAA
DAEMTTRMVASKMELHALSTGREPRVATVTRILRQTLFRYQGHVGASLIV
GGVDLTGPQLYGVHPHGSYSRLPFTALGSGQDAALAVLEDRFQPNMTLEA
AQGLLVEAVTAGILGDLGSGGNVDACVITKTGAKLLRTLSSPTEPVKRSG
RYHFVPGTTAVLTQTVKPLT

Ligand ID

SKN

InChI

InChI=1S/C24H27BN4O4/c1-2-17-9-6-10-19(13-17)15-22(25(32)33)29-23(30)20(14-18-7-4-3-5-8-18)28-24(31)21-16-26-11-12-27-21/h3-13,16,20,22,32-33H,2,14-15H2,1H3,(H,28,31)(H,29,30)/t20-,22-/m0/s1

InChIKey

RQXXOBNVVACHIB-UNMCSNQZSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCc1cccc(C[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)c3cnccn3)B(O)O)c1
OpenEye OEToolkits 2.0.7	B(C(Cc1cccc(c1)CC)NC(=O)C(Cc2ccccc2)NC(=O)c3cnccn3)(O)O
OpenEye OEToolkits 2.0.7	B([C@H](Cc1cccc(c1)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3)(O)O
CACTVS 3.385	CCc1cccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3)B(O)O)c1

Formula

C24 H27 B N4 O4

Name

((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid;
[(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid;
[2-(3-ethylphenyl)-1-[(2S)-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamido]ethyl]boronic acid

PDB chain

7b12 Chain w Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7b12 Structure-Based Optimization and Discovery of M3258, a Specific Inhibitor of the Immunoproteasome Subunit LMP7 ( beta 5i).
Resolution	2.43 Å
Binding residue (original residue number in PDB)	T1 R19 A20 T21 C31 K33 H35 G47 A49 E53
Binding residue (residue number reindexed from 1)	T1 R19 A20 T21 C31 K33 H35 G47 A49 E53
Annotation score	1

Enzyme Commision number

3.4.25.1: proteasome endopeptidase complex.

	Molecular Function
GO:0004298	threonine-type endopeptidase activity

	Biological Process
GO:0051603	proteolysis involved in protein catabolic process

	Cellular Component
GO:0005839	proteasome core complex

PDB	RCSB:7b12, PDBe:7b12, PDBj:7b12
PDBsum	7b12
PubMed	34228444
UniProt	P40306\|PSB10_HUMAN Proteasome subunit beta type-10 (Gene Name=PSMB10)

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Structure of PDB 7b12 Chain w Binding Site BS01