Structure of PDB 4ypl Chain A Binding Site BS01

Receptor Information
>4ypl Chain A (length=537) Species: 172827 (Meiothermus taiwanensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDLEALRKKIEEVGMPEAVKTKALKELDRLERMQQGSPEATVARTYLDWL
TEVPWSKADPEVLDINHTRQVLDEDHYGLKDVKERILEYLAVRQLTQGLD
VRNKAPILVLVGPPGVGKTSLGRSIARSMNRKFHRISLGGVRDEAEIRGH
RRTYIGAMPGKLIHAMKQVGVINPVILLDQIDKMSSDWRGDPASAMLEVL
DPEQNNTFTDHYLDVPYDLSKVFFITTANTLQTIPRPLLDRMEVIEIPGY
TNMEKQAIARQYLWPKQVRESGMEGRIEVTDAAILRVISEYTREAGVRGL
ERELGKIARKGAKFWLEGAWEGLRTIDASDIPTYLGIPRYRPDKAETEPQ
VGTAQGLAWTPVGGTLLTIEVAAVPGSGKLSLTGQLGEVMKESAQAALTY
LRAHTQDYGLPEDFYNKVDLHVHVPDGATPKDGPSAGITMATAIASALSR
RPARMDIAMTGEVSLRGKVMPIGGVKEKLLAAHQAGIHKIVLPKDNEAQL
EELPKEVLEGLEIKLVEDVGEVLEYLLLPEPTMPPVV
Ligand information
Ligand ID4KZ
InChIInChI=1S/C22H23BN4O4/c28-21(27-20(23(30)31)14-17-9-5-2-6-10-17)18(13-16-7-3-1-4-8-16)26-22(29)19-15-24-11-12-25-19/h1-12,15,18,20,30-31H,13-14H2,(H,26,29)(H,27,28)/t18-,20-/m0/s1
InChIKeyILENEQWIGPQYCQ-ICSRJNTNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2B(C(Cc1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)c3cnccn3)(O)O
OpenEye OEToolkits 1.9.2B([C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3)(O)O
CACTVS 3.385OB(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3
CACTVS 3.385OB(O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)c3cnccn3
ACDLabs 12.01c3(C(=O)NC(C(=O)NC(Cc1ccccc1)B(O)O)Cc2ccccc2)cnccn3
FormulaC22 H23 B N4 O4
NameN-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide
ChEMBL
DrugBank
ZINCZINC000584904899
PDB chain4ypl Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ypl Structural Insights into the Allosteric Operation of the Lon AAA+ Protease
Resolution3.45 Å
Binding residue
(original residue number in PDB)		A601 W602 L610 M633 K674 D675 G676 P677 S678 K721
Binding residue
(residue number reindexed from 1)		A358 W359 L367 M390 K431 D432 G433 P434 S435 K478
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.21.53: endopeptidase La.
Gene Ontology
Molecular Function
GO:0004176 ATP-dependent peptidase activity
GO:0004252 serine-type endopeptidase activity
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0006508 proteolysis
GO:0030163 protein catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4ypl, PDBe:4ypl, PDBj:4ypl
PDBsum4ypl
PubMed27041592
UniProtA0A059VAZ3

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