Structure of PDB 4az3 Chain A Binding Site BS01

Receptor Information
>4az3 Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAPDQDEIQRLPGLAKQPSFRQYSGYLKGSGSKHLHYWFVESQKDPENSP
VVLWLNGGPGCSSLDGLLTEHGPFLVQPDGVTLEYNPYSWNLIANVLYLE
SPAGVGFSYSDDKFYATNDTEVAQSNFEALQDFFRLFPEYKNNKLFLTGE
SYAGIYIPTLAVLVMQDPSMNLQGLAVGNGLSSYEQNDNSLVYFAYYHGL
LGNRLWSSLQTHCCSQNKCNFYDNKDLECVTNLQEVARIVGNSGLNIYNL
YAPCAGGVP
Ligand information
Ligand IDS35
InChIInChI=1S/C26H30FN3O5/c1-16-9-5-6-10-17(16)19(14-24(32)33)28-25(34)20-13-23(35-15-22(31)26(2,3)4)30(29-20)21-12-8-7-11-18(21)27/h5-13,19,22,31H,14-15H2,1-4H3,(H,28,34)(H,32,33)/t19-,22-/m0/s1
InChIKeyPUJVTKSRQZHCAT-UGKGYDQZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccccc1[C@H](CC(=O)O)NC(=O)c2cc(n(n2)c3ccccc3F)OC[C@@H](C(C)(C)C)O
OpenEye OEToolkits 1.9.2Cc1ccccc1C(CC(=O)O)NC(=O)c2cc(n(n2)c3ccccc3F)OCC(C(C)(C)C)O
CACTVS 3.385Cc1ccccc1[C@H](CC(O)=O)NC(=O)c2cc(OC[C@H](O)C(C)(C)C)n(n2)c3ccccc3F
CACTVS 3.385Cc1ccccc1[CH](CC(O)=O)NC(=O)c2cc(OC[CH](O)C(C)(C)C)n(n2)c3ccccc3F
ACDLabs 12.01O=C(O)CC(c1ccccc1C)NC(=O)c3nn(c2c(F)cccc2)c(OCC(O)C(C)(C)C)c3
FormulaC26 H30 F N3 O5
Name(3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid
ChEMBLCHEMBL2171392
DrugBank
ZINCZINC000095554844
PDB chain4az3 Chain A Residue 1259 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4az3 Novel Beta-Amino Acid Derivatives as Inhibitors of Cathepsin A.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		N55 G56 G57 C60 D64 E149 S150 Y247
Binding residue
(residue number reindexed from 1)		N56 G57 G58 C61 D65 E150 S151 Y248
Annotation score1
Binding affinityMOAD: ic50=0.005uM
PDBbind-CN: -logKd/Ki=8.30,IC50=0.005uM
BindingDB: IC50=5nM
Enzymatic activity
Catalytic site (original residue number in PDB) G57 S150 Y151
Catalytic site (residue number reindexed from 1) G58 S151 Y152
Enzyme Commision number 3.4.16.5: carboxypeptidase C.
Gene Ontology
Molecular Function
GO:0004185 serine-type carboxypeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:4az3, PDBe:4az3, PDBj:4az3
PDBsum4az3
PubMed22861813
UniProtP10619|PPGB_HUMAN Lysosomal protective protein (Gene Name=CTSA)

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