Structure of PDB 4uee Chain B Binding Site BS01

Receptor Information

>4uee Chain B (length=306) Species: 9606 (Homo sapiens)

STDTFNYATYHTLEEIYDFLDLLVAENPHLVSKIQIGNTYEGRPIYVLKF
STGGSKRPAIWIDTGIHSREWVTQASGVWFAKKITQDYGQDAAFTAILDT
LDIFLEIVTNPDGFAFTHSTNRMWRKTRSHTAGSLCIGVDPNRNWDAGFG
LSGASSNPCSETYHGKFANSEVEVKSIVDFVKDHGNIKAFISIHSYSQLL
MYPYGYKTEPVPDQDELDQLSKAAVTALASLYGTKFNYGSIIKAIYQASG
STIDWTYSQGIKYSFTFELRDTGRYGFLLPASQIIPTAKETWLALLTIME
HTLNHP

Ligand information

• Ligand ID: LA9
• InChI: InChI=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
• InChIKey: PRXYUEILDUCTTM-QRQLOZEOSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC(C)CC(C(=O)NC(C)P(=O)(CC(CCc1ccccc1)C(=O)O)O)NC(=O)C
  ACDLabs 12.01: O=C(NC(C(=O)NC(C)P(=O)(O)CC(C(=O)O)CCc1ccccc1)CC(C)C)C
  OpenEye OEToolkits 1.7.6: C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C)P(=O)(C[C@@H](CCc1ccccc1)C(=O)O)O
  CACTVS 3.385: CC(C)C[CH](NC(C)=O)C(=O)N[CH](C)[P](O)(=O)C[CH](CCc1ccccc1)C(O)=O
  CACTVS 3.385: CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](C)[P](O)(=O)C[C@@H](CCc1ccccc1)C(O)=O
• Formula: C21 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
• ChEMBL: CHEMBL4528407
• ZINC: ZINC000263620905
• PDB chain: 4uee Chain B Residue 1309

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4uee Crystal Structure of the Human Carboxypeptidase A1 in Complex with Phosphinic Inhibitors
• Resolution: 2.27 Å
• Binding residue (original residue number in PDB): H69 E72 R127 N144 R145 H196 S197 Y198 I243 Y248 S253 T268 E270 F279
• Binding residue (residue number reindexed from 1): H67 E70 R125 N142 R143 H194 S195 Y196 I241 Y246 S251 T266 E268 F277
• Annotation score: 1
• Binding affinity: BindingDB: Ki=0.140000nM

Enzymatic activity

• Catalytic site (original residue number in PDB): H69 E72 R127 H196 E270
• Catalytic site (residue number reindexed from 1): H67 E70 R125 H194 E268
• 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

External links

• PDB: RCSB:4uee, PDBe:4uee, PDBj:4uee
• PDBsum: 4uee
• UniProt: P15085|CBPA1_HUMAN Carboxypeptidase A1 (Gene Name=CPA1)