Structure of PDB 7aq1 Chain B Binding Site BS04

Receptor Information
>7aq1 Chain B (length=533) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSIIGEKYRWPHTIPYVLEDSLEMNAKGVILNAFERYRLKTCIDFKPWAG
ETNYISVFKGSGCWSSVGNRRVGKQELSIGANCDRIATVQHEFLHALGFW
HEQSRSDRDDYVRIMWDRILSGREHNFNTYSDDISDSLNVPYDYTSVMHY
SKTAFQNGTEPTIVTRISDFEDVIGQRMDFSDSDLLKLNQLYNCSSSLSF
MDSCSFELENVCGMIQSSGDNADWQRVSQVPRGPESDHSNMGQCQGSGFF
MHFDSSSVNVGATAVLESRTLYPKRGFQCLQFYLYNSGSESDQLNIYIRE
YSADNVDGNLTLVEEIKEIPTGSWQLYHVTLKVTKKFRVVFEGRKGSGAS
LGGLSIDDINLSETRCPHHIWHIRNFTQFIGSPNGTLYSPPFYSSKGYAF
QIYLNLAHVTNAGIYFHLISGANDDQLQWPCPWQQATMTLLDQNPDIRQR
MSNQRSITTDPFMTTDNGNYFWDRPSKVGTVALFSNGTQFRRGGGYGTSA
FITHERLKSRDFIKGDDVYILLTVEDISHLNST
Ligand information
Ligand IDRUE
InChIInChI=1S/C18H18N2O6/c21-16(19-26)11-20(9-12-3-1-5-14(7-12)17(22)23)10-13-4-2-6-15(8-13)18(24)25/h1-8,26H,9-11H2,(H,19,21)(H,22,23)(H,24,25)
InChIKeyKHSBLMDTVROJFV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)O)CN(Cc2cccc(c2)C(=O)O)CC(=O)NO
CACTVS 3.385ONC(=O)CN(Cc1cccc(c1)C(O)=O)Cc2cccc(c2)C(O)=O
FormulaC18 H18 N2 O6
Name3-[[(3-Carboxyphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;
3-[[(3-carboxyphenyl)methyl-[2-(oxidanylamino)-2-oxidanylidene-ethyl]amino]methyl]benzoic acid;
MWT-S-270;
CHEMBL4216076
ChEMBLCHEMBL4216076
DrugBank
ZINC
PDB chain7aq1 Chain B Residue 604 [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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PDB7aq1 Structure and Dynamics of Meprin beta in Complex with a Hydroxamate-Based Inhibitor.
Resolution2.413 Å
Binding residue
(original residue number in PDB)		G123 C124 W125 E153 H156 H162 N187 Y211 S212 F216
Binding residue
(residue number reindexed from 1)		G62 C63 W64 E92 H95 H101 N126 Y150 S151 F155
Annotation score1
Binding affinityBindingDB: IC50=49nM
Enzymatic activity
Enzyme Commision number 3.4.24.63: meprin B.
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
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Cellular Component
External links
PDB RCSB:7aq1, PDBe:7aq1, PDBj:7aq1
PDBsum7aq1
PubMed34073350
UniProtQ16820|MEP1B_HUMAN Meprin A subunit beta (Gene Name=MEP1B)

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