Structure of PDB 1atl Chain B Binding Site BS03

Receptor Information
>1atl Chain B (length=200) Species: 8730 (Crotalus atrox) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPQRYIELVVVADHRVFMKYNSDLNTIRTRVHEIVNFINGFYRSLNIHVS
LTDLEIWSNEDQINIQSASSDTLNAFAEWRETDLLNRKSHDNAQLLTAIE
LDEETLGLAPLGTMCDPKLSIGIVQDHSPINLLMGVTMAHELGHNLGMEH
DGKDCLRGASLCIMRPGLTKGRSYEFSDDSMHYYERFLKQYKPQCILNKP
Ligand information
Ligand ID0QI
InChIInChI=1S/C17H25NO4S/c1-11(2)8-13(10-23)16(19)18-15(17(20)21)9-12-4-6-14(22-3)7-5-12/h4-7,11,13,15,23H,8-10H2,1-3H3,(H,18,19)(H,20,21)/t13-,15+/m1/s1
InChIKeyPRPWYZNFKBFGFI-HIFRSBDPSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc(C[C@H](NC(=O)[C@@H](CS)CC(C)C)C(O)=O)cc1
ACDLabs 12.01O=C(O)C(NC(=O)C(CC(C)C)CS)Cc1ccc(OC)cc1
OpenEye OEToolkits 1.7.0CC(C)CC(CS)C(=O)NC(Cc1ccc(cc1)OC)C(=O)O
CACTVS 3.370COc1ccc(C[CH](NC(=O)[CH](CS)CC(C)C)C(O)=O)cc1
OpenEye OEToolkits 1.7.0CC(C)C[C@H](CS)C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)O
FormulaC17 H25 N O4 S
NameO-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine
ChEMBL
DrugBank
ZINCZINC000098207849
PDB chain1atl Chain B Residue 311 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1atl Structural interaction of natural and synthetic inhibitors with the venom metalloproteinase, atrolysin C (form d).
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T107 L108 G109 H142 E143 H152 I165 R167 P168 G169 L170
Binding residue
(residue number reindexed from 1)		T105 L106 G107 H140 E141 H150 I163 R165 P166 G167 L168
Annotation score1
Binding affinityMOAD: Ki=0.52uM
Enzymatic activity
Enzyme Commision number 3.4.24.42: atrolysin C.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1atl, PDBe:1atl, PDBj:1atl
PDBsum1atl
PubMed8078901
UniProtP15167|VM1AD_CROAT Snake venom metalloproteinase atrolysin-D

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