Structure of PDB 3aig Chain A Binding Site BS03

Receptor Information
>3aig Chain A (length=201) Species: 8729 (Crotalus adamanteus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLPQRYIELVVVADRRVFMKYNSDLNIIRTRVHEIVNIINEFYRSLNIRV
SLTDLEIWSGQDFITIQSSSSNTLNSFGEWRERVLLTRKRHDNAQLLTAI
NFEGKIIGKAYTSSMCNPRSSVGIVKDHSPINLLVAVTMAHELGHNLGME
HDGKDCLRGASLCIMRPGLTPGRSYEFSDDSMGYYQKFLNQYKPQCILNK
P
Ligand information
Ligand ID0ZC
InChIInChI=1S/C23H25N3O5/c1-13(2)10-17(25-21(27)20-8-5-9-31-20)22(28)26-12-18-15(11-19(26)23(29)30)14-6-3-4-7-16(14)24-18/h3-9,13,17,19,24H,10-12H2,1-2H3,(H,25,27)(H,29,30)/t17-,19-/m0/s1
InChIKeyDNEGAJMITFSILM-HKUYNNGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C[C@H](NC(=O)c1occc1)C(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(O)=O
ACDLabs 10.04O=C(NC(C(=O)N3C(C(=O)O)Cc2c1ccccc1nc2C3)CC(C)C)c4occc4
CACTVS 3.341CC(C)C[CH](NC(=O)c1occc1)C(=O)N2Cc3[nH]c4ccccc4c3C[CH]2C(O)=O
FormulaC23 H25 N3 O5
Name(3R)-2-[N-(furan-2-ylcarbonyl)-L-leucyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid;
Furoyl-LeusycloTrp;
Po1656
ChEMBL
DrugBank
ZINC
PDB chain3aig Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3aig Structures of adamalysin II with peptidic inhibitors. Implications for the design of tumor necrosis factor alpha convertase inhibitors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		K106 I107 I108 T139 H142 E143 I165 P168 G169 L170
Binding residue
(residue number reindexed from 1)		K105 I106 I107 T138 H141 E142 I164 P167 G168 L169
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.00,IC50=1uM
Enzymatic activity
Enzyme Commision number 3.4.24.46: adamalysin.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005576 extracellular region
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3aig, PDBe:3aig, PDBj:3aig
PDBsum3aig
PubMed9521103
UniProtP34179|VM12_CROAD Snake venom metalloproteinase adamalysin-2

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