Structure of PDB 2aig Chain P Binding Site BS01

Receptor Information
>2aig Chain P (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 ID0GR
InChIInChI=1S/C22H25N3O5/c1-13(2)10-17(24-21(27)19-8-5-9-30-19)20(26)25-18(22(28)29)11-14-12-23-16-7-4-3-6-15(14)16/h3-9,12-13,17-18,23H,10-11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t17-,18-/m0/s1
InChIKeyULCATSBNAQXWKO-ROUUACIJSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)C[C@H](NC(=O)c1occc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O
ACDLabs 12.01O=C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2)CC(C)C)c3occc3
OpenEye OEToolkits 1.7.0CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O)NC(=O)c3ccco3
OpenEye OEToolkits 1.7.0CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)NC(=O)c3ccco3
CACTVS 3.370CC(C)C[CH](NC(=O)c1occc1)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
FormulaC22 H25 N3 O5
NameN-(furan-2-ylcarbonyl)-L-leucyl-L-tryptophan
ChEMBL
DrugBank
ZINC
PDB chain2aig Chain P Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2aig Structures of adamalysin II with peptidic inhibitors. Implications for the design of tumor necrosis factor alpha convertase inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G105 K106 I107 I108 T139 H142 E143 I165 R167 P168 G169 L170
Binding residue
(residue number reindexed from 1)		G104 K105 I106 I107 T138 H141 E142 I164 R166 P167 G168 L169
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.00,IC50=10uM
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:2aig, PDBe:2aig, PDBj:2aig
PDBsum2aig
PubMed9521103
UniProtP34179|VM12_CROAD Snake venom metalloproteinase adamalysin-2

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