Structure of PDB 7uaf Chain B Binding Site BS02

Receptor Information
>7uaf Chain B (length=535) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGLRDPNTRWTFPIPYILADNLGLNAKGAILYAFEMFRLKSCVDFKPYEG
ESSYIIFQQFDGCWSEVGDQHVGQNISIGQGCAYKAIIEHEILHALGFYH
EQSRTDRDDYVNIWWDQILSGYQHNFDTYDDSLITDLNTPYDYESLMHYQ
PFSFNKNASVPTITAKIPEFNSIIGQRLDFSAIDLERLNRMYNCTTTHTL
LDHCTFEKANICGMIQGTRDDTDWAHQDSAQAGEVDHTLLGQCTGAGYFM
QFSTSSGSAEEAALLESRILYPKRKQQCLQFFYKMTGSPSDRLVVWVRRD
DSTGNVRKLVKVQTFQGDDDHNWKIAHVVLKEEQKFRYLFQGTKGDPQNS
TGGIYLDDITLTETPCPTGVWTVRNFSQVLENTSKGDKLQSPRFYNSEGY
GFGVTLYPNSRESSGYLRLAFHVCSGENDAILEWPVENRQVIITILDQEP
DVRNRMSSSMVFTTSKSHTSPAINDTVIWDRPSRVGTYHTDCNCFRSIDL
GWSGFISHQMLKRRSFLKNDDLIIFVDFEDITHLS
Ligand information
Ligand IDM6X
InChIInChI=1S/C19H20N2O6/c22-19(20-23)5-6-21(9-13-1-3-15-17(7-13)26-11-24-15)10-14-2-4-16-18(8-14)27-12-25-16/h1-4,7-8,23H,5-6,9-12H2,(H,20,22)
InChIKeyBSWWAZYKBXDQTA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ONC(=O)CCN(Cc1ccc2OCOc2c1)Cc3ccc4OCOc4c3
OpenEye OEToolkits 2.0.7c1cc2c(cc1CN(CCC(=O)NO)Cc3ccc4c(c3)OCO4)OCO2
ACDLabs 12.01ONC(=O)CCN(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1
FormulaC19 H20 N2 O6
NameN~3~,N~3~-bis[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-beta-alaninamide
ChEMBL
DrugBank
ZINC
PDB chain7uaf Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7uaf Helical ultrastructure of the metalloprotease meprin alpha in complex with a small molecule inhibitor.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		C128 C147 I152 H155 E156 L211 H213 Y214 Q241 R242
Binding residue
(residue number reindexed from 1)		C63 C82 I87 H90 E91 L146 H148 Y149 Q176 R177
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.24.18: meprin A.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7uaf, PDBe:7uaf, PDBj:7uaf
PDBsum7uaf
PubMed36261433
UniProtQ16819|MEP1A_HUMAN Meprin A subunit alpha (Gene Name=MEP1A)

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