Structure of PDB 4az3 Chain B Binding Site BS01

Receptor Information
>4az3 Chain B (length=155) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDPPCTNTTAASTYLNNPYVRKALNIPEQLPQWDMCNFLVNLQYRRLYRS
MNSQYLKLLSSQKYQILLYNGDVDMACNFMGDEWFVDSLNQKMEVQRRPW
LVKYGDSGEQIAGFVKEFSHIAFLTIKGAGHMVPTDKPLAAFTMFSRFLN
KQPYE
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)		P301 C334 N335 N339 R344 H429
Binding residue
(residue number reindexed from 1)		P3 C36 N37 N41 R46 H131
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,IC50=0.005uM
BindingDB: IC50=5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D372 H429
Catalytic site (residue number reindexed from 1) D74 H131
Enzyme Commision number 3.4.16.5: carboxypeptidase C.
Gene Ontology
Molecular Function
GO:0004185 serine-type carboxypeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
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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