Structure of PDB 4cib Chain A Binding Site BS01

Receptor Information
>4cib Chain A (length=413) 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
YAPCAGGVPSDPPCTNTTAASTYLNNPYVRKALNIPEQLPQWDMCNFLVN
LQYRRLYRSMNSQYLKLLSSQKYQILLYNGDVDMACNFMGDEWFVDSLNQ
KMEVQRRPWLVKYGSGEQIAGFVKEFSHIAFLTIKGAGHMVPTDKPLAAF
TMFSRFLNKQPYE
Ligand information
Ligand ID7UZ
InChIInChI=1S/C10H16O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h7-8H,1-6H2,(H,11,12)(H,13,14)
InChIKeyPYKSXWASTAWCSS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1CCC(CC1)CC(C(=O)O)C(=O)O
CACTVS 3.385OC(=O)C(CC1CCCCC1)C(O)=O
ACDLabs 12.01O=C(O)C(C(=O)O)CC1CCCCC1
FormulaC10 H16 O4
Name2-(cyclohexylmethyl)propanedioic acid
ChEMBL
DrugBank
ZINCZINC000000156783
PDB chain4cib Chain A Residue 1454 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cib Crystal structure of cathepsin A, a novel target for the treatment of cardiovascular diseases.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		N55 G56 G57 C60 D64 E149 S150 Y151 M333 H429
Binding residue
(residue number reindexed from 1)		N56 G57 G58 C61 D65 E150 S151 Y152 M294 H389
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G57 S150 Y151 D372 W398 H429
Catalytic site (residue number reindexed from 1) G58 S151 Y152 D333 W359 H389
Enzyme Commision number 3.4.16.5: carboxypeptidase C.
Gene Ontology
Molecular Function
GO:0004180 carboxypeptidase activity
GO:0004185 serine-type carboxypeptidase activity
GO:0008047 enzyme activator activity
Biological Process
GO:0006508 proteolysis
GO:0006886 intracellular protein transport
GO:0031647 regulation of protein stability
GO:1904714 regulation of chaperone-mediated autophagy
GO:1904715 negative regulation of chaperone-mediated autophagy
Cellular Component
GO:0005576 extracellular region
GO:0005764 lysosome
GO:0005783 endoplasmic reticulum
GO:0016020 membrane
GO:0035578 azurophil granule lumen
GO:0043202 lysosomal lumen
GO:0043231 intracellular membrane-bounded organelle
GO:0070062 extracellular exosome
GO:0098575 lumenal side of lysosomal membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4cib, PDBe:4cib, PDBj:4cib
PDBsum4cib
PubMed24530914
UniProtP10619|PPGB_HUMAN Lysosomal protective protein (Gene Name=CTSA)

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