Structure of PDB 4ypl Chain C Binding Site BS01

Receptor Information
>4ypl Chain C (length=538) Species: 172827 (Meiothermus taiwanensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSDLEALRKKIEEVGMPEAVKTKALKELDRLERMQQGSPEATVARTYLDW
LTEVPWSKADPEVLDINHTRQVLDEDHYGLKDVKERILEYLAVRQLTQGL
DVRNKAPILVLVGPPGVGKTSLGRSIARSMNRKFHRISLGGVRDEAEIRG
HRRTYIGAMPGKLIHAMKQVGVINPVILLDQIDKMSSDWRGDPASAMLEV
LDPEQNNTFTDHYLDVPYDLSKVFFITTANTLQTIPRPLLDRMEVIEIPG
YTNMEKQAIARQYLWPKQVRESGMEGRIEVTDAAILRVISEYTREAGVRG
LERELGKIARKGAKFWLEGAWEGLRTIDASDIPTYLGIPRYRPDKAETEP
QVGTAQGLAWTPVGGTLLTIEVAAVPGSGKLSLTGQLGEVMKESAQAALT
YLRAHTQDYGLPEDFYNKVDLHVHVPDGATPKDGPSAGITMATAIASALS
RRPARMDIAMTGEVSLRGKVMPIGGVKEKLLAAHQAGIHKIVLPKDNEAQ
LEELPKEVLEGLEIKLVEDVGEVLEYLLLPEPTMPPVV
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 C 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)		L600 A601 W602 T603 L610 M633 K674 D675 G676 P677 S678
Binding residue
(residue number reindexed from 1)		L358 A359 W360 T361 L368 M391 K432 D433 G434 P435 S436
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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