Structure of PDB 6htr Chain H Binding Site BS01

Receptor Information

>6htr Chain H (length=219) Species: 9606 (Homo sapiens)

TTIAGVVYKDGIVLGADTRATEGMVVADKNCSKIHFISPNIYCCGAGTAA
DTDMTTQLISSNLELHSLSTGRLPRVVTANRMLKQMLFRYQGYIGAALVL
GGVDVTGPHLYSIYPHGSTDKLPYVTMGSGSLAAMAVFEDKFRPDMEEEE
AKNLVSEAIAAGIFNDLGSGGNIDLCVISKNKLDFLRPYTVPNKKGTRLG
RYRCEKGTTAVLTEKITPL

Ligand information

• Ligand ID: GQT
• InChI: InChI=1S/C30H43N7O6S/c1-20(2)15-25(34-29(40)26(36-37-32)17-21-7-5-4-6-8-21)28(39)35-27(19-38)30(41)33-24(13-14-44(3,42)43)16-22-9-11-23(18-31)12-10-22/h4-12,20,24-27,38H,13-19,31H2,1-3H3,(H,33,41)(H,34,40)(H,35,39)/t24-,25+,26+,27+/m1/s1
• InChIKey: NOFMETNXDOBCGZ-WKAQUBQDSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(C)CC(C(=O)NC(CO)C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccccc2)N=[N+]=[N-]
  CACTVS 3.385: CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)N=[N+]=[N-])C(=O)N[CH](CO)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
  CACTVS 3.385: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CO)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
  OpenEye OEToolkits 2.0.6: CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-]
• Formula: C30 H43 N7 O6 S
• Name: (2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide
• PDB chain: 6htr Chain H Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6htr Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): T1 T21 C31 K33 G45 G47 A49 D53 S129
• Binding residue (residue number reindexed from 1): T1 T21 C31 K33 G45 G47 A49 D53 S129
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=7.96,IC50=11nM

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

External links

• PDB: RCSB:6htr, PDBe:6htr, PDBj:6htr
• PDBsum: 6htr
• PubMed: 30657666
• UniProt: Q99436|PSB7_HUMAN Proteasome subunit beta type-7 (Gene Name=PSMB7)