Structure of PDB 5a0q Chain I Binding Site BS01

Receptor Information
>5a0q Chain I (length=198) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTIAGVVYKDGIVLGADTRATEGMVVADKNCSKIHFISPNIYCCGAGTAA
DTDMTTQLISSNLELHSLSTGRLPRVVTANRMLKQMLFRYQGYIGAALVL
GGVDVTGPHLYSIYPHGSTDKLPYVTMGSGSLAAMAVFEDKFRPDMEEEE
AKNLVSEAIAAGIFNDLGSGSNIDLCVISKNKLDFLRPYTVPYRCEKG
Ligand information
Ligand IDKNM
InChIInChI=1S/C51H92N6O8S/c1-36(2)26-42(21-25-66(7,64)65)55-49(62)44(28-38(5)6)57-50(63)43(27-37(3)4)56-47(60)20-12-8-9-15-22-52-45(58)18-13-10-16-23-53-46(59)19-14-11-17-24-54-48(61)35-51-32-39-29-40(33-51)31-41(30-39)34-51/h36-44H,8-35H2,1-7H3,(H,52,58)(H,53,59)(H,54,61)(H,55,62)(H,56,60)(H,57,63)/t39?,40?,41?,42-,43+,44+,51?/m1/s1
InChIKeyBVBBFBDIMMETKA-GNKIUVBNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[C@@H](CC[S](C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(CC(C3)C1)C2
OpenEye OEToolkits 1.7.6CC(C)CC(CCS(=O)(=O)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CCCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(C1)CC(C3)C2
CACTVS 3.385CC(C)C[CH](CC[S](C)(=O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)CCCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(CC(C3)C1)C2
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](CCS(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(C1)CC(C3)C2
FormulaC51 H92 N6 O8 S
NameADA-(AHX)3-(LEU)3-VINYL SULFONE
ChEMBL
DrugBank
ZINCZINC000263620290
PDB chain5a0q Chain I Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5a0q Cryo-Em Reveals the Conformation of a Substrate Analogue in the Human 20S Proteasome Core.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		T1 T21 E22 A46 G47 A49 G128 S129
Binding residue
(residue number reindexed from 1)		T1 T21 E22 A46 G47 A49 G128 S129
Annotation score1
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:5a0q, PDBe:5a0q, PDBj:5a0q
PDBsum5a0q
PubMed26133119
UniProtQ99436|PSB7_HUMAN Proteasome subunit beta type-7 (Gene Name=PSMB7)

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