Structure of PDB 4aig Chain A Binding Site BS03

Receptor Information
>4aig 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 IDFLX
InChIInChI=1S/C21H26N3O6P/c1-13(2)10-17(23-21(26)18-8-5-9-30-18)20(25)24-19(31(27,28)29)11-14-12-22-16-7-4-3-6-15(14)16/h3-9,12-13,17,19,22H,10-11H2,1-2H3,(H,23,26)(H,24,25)(H2,27,28,29)/t17-,19+/m0/s1
InChIKeyWHPKSASOSKNDPY-PKOBYXMFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)P(=O)(O)O)NC(=O)c3ccco3
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)P(=O)(O)O)NC(=O)c3ccco3
CACTVS 3.341CC(C)C[CH](NC(=O)c1occc1)C(=O)N[CH](Cc2c[nH]c3ccccc23)[P](O)(O)=O
CACTVS 3.341CC(C)C[C@H](NC(=O)c1occc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)[P](O)(O)=O
ACDLabs 10.04O=C(NC(C(=O)NC(Cc2c1ccccc1nc2)P(=O)(O)O)CC(C)C)c3occc3
FormulaC21 H26 N3 O6 P
NameN-[(FURAN-2-YL)CARBONYL]-(S)-LEUCYL-(R)-[1-AMINO-2(1H-INDOL-3-YL)ETHYL]-PHOSPHONIC ACID
ChEMBL
DrugBankDB02046
ZINCZINC000024985889
PDB chain4aig Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4aig 2 angstrom X-ray structure of adamalysin II complexed with a peptide phosphonate inhibitor adopting a retro-binding mode.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K106 I107 I108 T139 H142 E143 H146 H152 I165 R167 P168 G169 L170
Binding residue
(residue number reindexed from 1)		K105 I106 I107 T138 H141 E142 H145 H151 I164 R166 P167 G168 L169
Annotation score1
Binding affinityMOAD: ic50=0.3uM
PDBbind-CN: -logKd/Ki=6.52,IC50=0.3uM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4aig, PDBe:4aig, PDBj:4aig
PDBsum4aig
PubMed9428736
UniProtP34179|VM12_CROAD Snake venom metalloproteinase adamalysin-2

[Back to BioLiP]