Structure of PDB 5a0q Chain Z Binding Site BS01

Receptor Information
>5a0q Chain Z (length=192) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTLAFKFRHGVIVAADSRATAGAYIASQTVKKVIEINPYLLGTMAGGAA
DCSFWERLLARQCRIYELRNKERISVAAASKLLANMVYQYKGMGLSMGTM
ICGWDGPGLYYVDSEGNRISGATFSVGSGSVYAYGVMDRGYSYDLEVEQA
YDLARRAIYQATYRDAYSGGAVNLYHVREDGWIRVSSDNVAD
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 Z 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 A20 T21 A22 K33 M45 G47 A49
Binding residue
(residue number reindexed from 1)		T1 A20 T21 A22 K33 M45 G47 A49
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T1 D17 R19 K33 G47 S130 D167 S170
Catalytic site (residue number reindexed from 1) T1 D17 R19 K33 G47 S128 D165 S168
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
UniProtP28074|PSB5_HUMAN Proteasome subunit beta type-5 (Gene Name=PSMB5)

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