Structure of PDB 8k97 Chain E Binding Site BS01

Receptor Information
>8k97 Chain E (length=719) Species: 172827 (Meiothermus taiwanensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRLSYEALEWRTPIENSTEPVSLPPPPPFFGQERAREALELAIRGGFHAY
LVGPPSLGKHEALLAYLSTQSVETPPDLLYVPLSERKVAVLTLPSGQEIH
LAEAVEGLLLEVNRLDELFRQGSFLREKTQLEARFKEAREQQLEALRREA
QEAGFALSTNGERLELTGPGPVPAELSARLEEVTLGSLAASAELEVALRR
LRRDWALHYLNNRFEPLFQRFPQARAYLEALRARLARYAETGEPLDPAQW
RPNLLTSSSSGTPPPIVYEPYATAPRLFGRLDYLVDRGVWSTNVSLIRPG
AVHRAQGGYLILDALSLKREGTWEAFKRALRNGQVEPVTEPQAPAGLEVE
PFPIQMQVILVGTPEAFEGLEEDPAFSELFRIRAEFSPTLPASPENCTAL
GGWLLAQGFQLTQGGLTRLYDEARRMAEQRDRMDARLVEIRALAEEAAVL
GGGLLTAESVEQAIAAREHRSFLSEEEFLRAVQEGVIRLRTTGRAVGEVN
SLVVVEAAPYWGRPARLTARAAPGRDHLISIDREAGLGGQIFHKAVLTLA
GYLRSRYIEHGSLPVTISLAFEQNYVSIEGDSAGLAELVAALSAIGNLPL
RQDLAVTGAVDQTGKVLAVGAINAKVEGFFRVCKALGLSGTQGVILPEAN
LANLTLRAEVLEAVRAGQFHIYAVETAEQALEILAGARMEGFRGLQEKIR
AGLEAFARLEEGHDKEDRE
Ligand information
Ligand IDBO2
InChIInChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
InChIKeyGXJABQQUPOEUTA-RDJZCZTQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O
OpenEye OEToolkits 1.5.0B(C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c2cnccn2)(O)O
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O
ACDLabs 10.04O=C(NC(C(=O)NC(B(O)O)CC(C)C)Cc1ccccc1)c2nccnc2
OpenEye OEToolkits 1.5.0B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)(O)O
FormulaC19 H25 B N4 O4
NameN-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE;
BORTEZOMIB
ChEMBLCHEMBL325041
DrugBankDB00188
ZINCZINC000169746649
PDB chain8k97 Chain E Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8k97 Bifurcated assembly pathway and dual function of a Lon-like protease revealed by cryo-EM Analysis
Resolution2.73 Å
Binding residue
(original residue number in PDB)		V503 V504 V505 E506 F542 F571 V576 I578 E579 G580 D581 S582 K625
Binding residue
(residue number reindexed from 1)		V503 V504 V505 E506 F542 F571 V576 I578 E579 G580 D581 S582 K625
Annotation score1
External links