Structure of PDB 1bma Chain A Binding Site BS02

Receptor Information
>1bma 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 ID0QH
InChIInChI=1S/C27H35F3N4O3/c1-18(2)15-23(32-26(37)27(28,29)30)25(36)33-34(5,16-20-9-7-6-8-10-20)17-24(35)31-22-13-11-21(12-14-22)19(3)4/h6-14,18-19,23H,15-17H2,1-5H3,(H2-,31,32,33,35,36,37)/p+1/t23-,34+/m0/s1
InChIKeyHTEHUHSQPIQBEG-OHWKKVTOSA-O
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)C[CH](NC(=O)C(F)(F)F)C(=O)N[N+](C)(CC(=O)Nc1ccc(cc1)C(C)C)Cc2ccccc2
CACTVS 3.352CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N[N@@+](C)(CC(=O)Nc1ccc(cc1)C(C)C)Cc2ccccc2
ACDLabs 10.04O=C(Nc1ccc(cc1)C(C)C)C[N+](NC(=O)C(NC(=O)C(F)(F)F)CC(C)C)(Cc2ccccc2)C
FormulaC27 H36 F3 N4 O3
Name(1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]amino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)amino]pentanoyl}diazanium
ChEMBL
DrugBank
ZINC
PDB chain1bma Chain A Residue 256 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1bma Interaction of a peptidomimetic aminimide inhibitor with elastase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H60 V103 C199 Q200 S203 S222 F223 V224 S225 R226 G228 C229
Binding residue
(residue number reindexed from 1)		H45 V88 C184 Q185 S188 S207 F208 V209 S210 R211 G213 C214
Annotation score1
Binding affinityMOAD: Ki=26uM
PDBbind-CN: -logKd/Ki=4.59,Ki=26uM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1bma, PDBe:1bma, PDBj:1bma
PDBsum1bma
PubMed7604279
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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