Structure of PDB 6huq Chain H Binding Site BS01

Receptor Information
>6huq Chain H (length=219) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTIAGVVYKDGIVLGADTRATEGMVVADKNCSKIHFISPNIYCCGAGTAA
DTDMTTQLISSNLELHSLSTGRLPRVVTANRMLKQMLFRYQGYIGAALVL
GGVDVTGPHLYSIYPHGSTDKLPYVTMGSGSLAAMAVFEDKFRPDMEEEE
AKNLVSEAIAAGIFNDLGSGGNIDLCVISKNKLDFLRPYTVPNKKGTRLG
RYRCEKGTTAVLTEKITPL
Ligand information
Ligand IDGT5
InChIInChI=1S/C27H41N5O6S2/c1-17(2)12-22(31-27(35)24-15-29-18(3)39-24)25(33)32-23(16-38-4)26(34)30-21(10-11-40(5,36)37)13-19-6-8-20(14-28)9-7-19/h6-9,15,17,21-23H,10-14,16,28H2,1-5H3,(H,30,34)(H,31,35)(H,32,33)/t21-,22+,23+/m1/s1
InChIKeyFURWAZMEXWNXHC-VJBWXMMDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC[CH](NC(=O)[CH](CC(C)C)NC(=O)c1sc(C)nc1)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
OpenEye OEToolkits 2.0.6Cc1ncc(s1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](COC)C(=O)N[C@H](CCS(=O)(=O)C)Cc2ccc(cc2)CN
OpenEye OEToolkits 2.0.6Cc1ncc(s1)C(=O)NC(CC(C)C)C(=O)NC(COC)C(=O)NC(CCS(=O)(=O)C)Cc2ccc(cc2)CN
CACTVS 3.385COC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1sc(C)nc1)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
FormulaC27 H41 N5 O6 S2
Name
ChEMBL
DrugBank
ZINC
PDB chain6huq Chain H Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6huq Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		T1 T21 E22 G47 A49 D53 G128 S129
Binding residue
(residue number reindexed from 1)		T1 T21 E22 G47 A49 D53 G128 S129
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.14,IC50=72nM
Enzymatic activity
Catalytic site (original residue number in PDB) T1 D17 R19 K33 G47 S129 D166 S169
Catalytic site (residue number reindexed from 1) T1 D17 R19 K33 G47 S129 D166 S169
Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.
Gene Ontology
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6huq, PDBe:6huq, PDBj:6huq
PDBsum6huq
PubMed30657666
UniProtQ99436|PSB7_HUMAN Proteasome subunit beta type-7 (Gene Name=PSMB7)

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