Structure of PDB 1u4g Chain A Binding Site BS03

Receptor Information
>1u4g Chain A (length=298) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNSSTDDSK
TTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFKLYRDWFGTSPLTHKL
YMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQN
SGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYM
DQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEV
FVDANRYYWTATSNYNSGACGVIRSAQNRNYSAADVTRAFSTVGVTCP
Ligand information
Ligand IDHPI
InChIInChI=1S/C23H27N3O6/c24-21(29)18(14-20(27)28)26-22(30)19(13-16-9-5-2-6-10-16)25-17(23(31)32)12-11-15-7-3-1-4-8-15/h1-10,17-19,25H,11-14H2,(H2,24,29)(H,26,30)(H,27,28)(H,31,32)/t17-,18-,19-/m0/s1
InChIKeyFOJUHLDAXGNCIP-FHWLQOOXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)N
CACTVS 3.341NC(=O)[CH](CC(O)=O)NC(=O)[CH](Cc1ccccc1)N[CH](CCc2ccccc2)C(O)=O
CACTVS 3.341NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)N[C@@H](CCc2ccccc2)C(O)=O
ACDLabs 10.04O=C(O)CC(C(=O)N)NC(=O)C(NC(C(=O)O)CCc1ccccc1)Cc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC(C(=O)O)NC(Cc2ccccc2)C(=O)NC(CC(=O)O)C(=O)N
FormulaC23 H27 N3 O6
NameN-(1-CARBOXY-3-PHENYLPROPYL)PHENYLALANYL-ALPHA-ASPARAGINE
ChEMBL
DrugBankDB02307
ZINCZINC000012501888
PDB chain1u4g Chain A Residue 800 [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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PDB1u4g Structural comparison suggests that thermolysin and related neutral proteases undergo hinge-bending motion during catalysis
Resolution1.4 Å
Binding residue
(original residue number in PDB)		N112 A113 Y114 V137 H140 E141 H144 E164 I186 L197 R198 H223
Binding residue
(residue number reindexed from 1)		N112 A113 Y114 V137 H140 E141 H144 E164 I186 L197 R198 H223
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H140 E141 H144 Y155 E164 D221 H223
Catalytic site (residue number reindexed from 1) H140 E141 H144 Y155 E164 D221 H223
Enzyme Commision number 3.4.24.26: pseudolysin.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1u4g, PDBe:1u4g, PDBj:1u4g
PDBsum1u4g
PubMed
UniProtP14756|ELAS_PSEAE Elastase (Gene Name=lasB)

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