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Structure of PDB 1ela Chain A Binding Site BS01

Receptor Information >1ela Chain A (length=240) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRE LTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLA QSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYL PTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQY AVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN

Ligand information Ligand ID 0Z1 InChI InChI=1S/C22H31F3N4O3/c1-14(2)15-8-10-16(11-9-15)27-19(30)18-7-5-13-29(18)20(31)17(6-3-4-12-26)28-21(32)22(23,24)25/h8-11,14,17-18H,3-7,12-13,26H2,1-2H3,(H,27,30)(H,28,32)/p+1/t17-,18-/m0/s1 InChIKey BEGRGCCTDSKILY-ROUUACIJSA-O SMILES Software SMILES CACTVS 3.341 CC(C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1 OpenEye OEToolkits 1.5.0 CC(C)c1ccc(cc1)NC(=O)C2CCCN2C(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F CACTVS 3.341 CC(C)c1ccc(NC(=O)[CH]2CCCN2C(=O)[CH](CCCC[NH3+])NC(=O)C(F)(F)F)cc1 ACDLabs 10.04 O=C(Nc1ccc(cc1)C(C)C)C2N(C(=O)C(NC(=O)C(F)(F)F)CCCC[NH3+])CCC2 OpenEye OEToolkits 1.5.0 CC(C)c1ccc(cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F Formula C22 H32 F3 N4 O3 Name 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-prolinamide ChEMBL DrugBank ZINC PDB chain 1ela Chain A Residue 256 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 1ela Analogous inhibitors of elastase do not always bind analogously. Resolution 2.0 Å Binding residue (original residue number in PDB) H60 V103 A104 C199 Q200 S203 S222 F223 V224 Binding residue (residue number reindexed from 1) H45 V88 A89 C184 Q185 S188 S207 F208 V209 Annotation score 1 Binding affinity MOAD: Ki=0.44uM PDBbind-CN: -logKd/Ki=6.36,Ki=0.44uM

Enzymatic activity Catalytic site (original residue number in PDB) H60 D108 Q200 G201 D202 S203 G204 Catalytic site (residue number reindexed from 1) H45 D93 Q185 G186 D187 S188 G189 Enzyme Commision number 3.4.21.36: pancreatic elastase.

Gene Ontology Molecular Function GO:0004252 serine-type endopeptidase activity GO:0005515 protein binding GO:0008236 serine-type peptidase activity GO:0046872 metal ion binding

	Biological Process
GO:0006508	proteolysis

	Cellular Component
GO:0005576	extracellular region
GO:0005615	extracellular space

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