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Structure of PDB 4uee Chain A Binding Site BS01

Receptor Information
>4uee Chain A (length=307) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSTDTFNYATYHTLEEIYDFLDLLVAENPHLVSKIQIGNTYEGRPIYVLK
FSTGGSKRPAIWIDTGIHSREWVTQASGVWFAKKITQDYGQDAAFTAILD
TLDIFLEIVTNPDGFAFTHSTNRMWRKTRSHTAGSLCIGVDPNRNWDAGF
GLSGASSNPCSETYHGKFANSEVEVKSIVDFVKDHGNIKAFISIHSYSQL
LMYPYGYKTEPVPDQDELDQLSKAAVTALASLYGTKFNYGSIIKAIYQAS
GSTIDWTYSQGIKYSFTFELRDTGRYGFLLPASQIIPTAKETWLALLTIM
EHTLNHP
Ligand information
Ligand IDLA9
InChIInChI=1S/C21H33N2O6P/c1-14(2)12-19(22-15(3)24)20(25)23-16(4)30(28,29)13-18(21(26)27)11-10-17-8-6-5-7-9-17/h5-9,14,16,18-19H,10-13H2,1-4H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/t16-,18-,19+/m1/s1
InChIKeyPRXYUEILDUCTTM-QRQLOZEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NC(C)P(=O)(CC(CCc1ccccc1)C(=O)O)O)NC(=O)C
ACDLabs 12.01O=C(NC(C(=O)NC(C)P(=O)(O)CC(C(=O)O)CCc1ccccc1)CC(C)C)C
OpenEye OEToolkits 1.7.6C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C)P(=O)(C[C@@H](CCc1ccccc1)C(=O)O)O
CACTVS 3.385CC(C)C[CH](NC(C)=O)C(=O)N[CH](C)[P](O)(=O)C[CH](CCc1ccccc1)C(O)=O
CACTVS 3.385CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](C)[P](O)(=O)C[C@@H](CCc1ccccc1)C(O)=O
FormulaC21 H33 N2 O6 P
Name(2S)-2-{[(R)-{(1R)-1-[(N-acetyl-L-leucyl)amino]ethyl}(hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid;
Acetyl-Leu-Ala-y(PO2CH2)-homoPhe-OH
ChEMBLCHEMBL4528407
DrugBank
ZINCZINC000263620905
PDB chain4uee Chain A Residue 1309 [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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PDB4uee Crystal Structure of the Human Carboxypeptidase A1 in Complex with Phosphinic Inhibitors
Resolution2.27 Å
Binding residue
(original residue number in PDB)		H69 E72 R127 N144 R145 H196 Y198 I243 Y248 T268 E270
Binding residue
(residue number reindexed from 1)		H68 E71 R126 N143 R144 H195 Y197 I242 Y247 T267 E269
Annotation score1
Binding affinityBindingDB: Ki=0.140000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H69 E72 R127 H196 E270
Catalytic site (residue number reindexed from 1) H68 E71 R126 H195 E269
Enzyme Commision number 3.4.17.1: carboxypeptidase A.
Gene Ontology
Molecular Function
GO:0004181 metallocarboxypeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4uee, PDBe:4uee, PDBj:4uee
PDBsum4uee
PubMed
UniProtP15085|CBPA1_HUMAN Carboxypeptidase A1 (Gene Name=CPA1)

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