Structure of PDB 2pcu Chain A Binding Site BS03

Receptor Information

>2pcu Chain A (length=305) Species: 9606 (Homo sapiens)

NNFNYGAYHSLEAIYHEMDNIAADFPDLARRVKIGHSFENRPMYVLKFST
GKGVRRPAVWLNAGIHSREWISQATAIWTARKIVSDYQRDPAITSILEKM
DIFLLPVANPDGYVYTQTQNRLWRKTRSRNPGSSCIGADPNRNWNASFAG
KGASDNPCSEVYHGPHANSEVEVKSVVDFIQKHGNFKGFIDLHSYSQLLM
YPYGYSVKKAPDAEELDKVARLAAKALASVSGTEYQVGPTCTTVYPASGS
SIDWAYDNGIKFAFTFELRDTGTYGFLLPANQIIPTAEETWLGLKTIMEH
VRDNL

Ligand information

• Ligand ID: ASP
• InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
• InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: C(C(C(=O)O)N)C(=O)O
  OpenEye OEToolkits 1.7.0: C([C@@H](C(=O)O)N)C(=O)O
  CACTVS 3.370: N[CH](CC(O)=O)C(O)=O
  CACTVS 3.370: N[C@@H](CC(O)=O)C(O)=O
  ACDLabs 12.01: O=C(O)CC(N)C(=O)O
• Formula: C4 H7 N O4
• Name: ASPARTIC ACID
• ChEMBL: CHEMBL274323
• DrugBank: DB00128
• ZINC: ZINC000000895032
• PDB chain: 2pcu Chain B Residue 6

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2pcu Caught after the Act: a human A-type metallocarboxypeptidase in a product complex with a cleaved hexapeptide.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): H69 R127 N144 R145 H196 Y248 T268 E270
• Binding residue (residue number reindexed from 1): H66 R124 N141 R142 H193 Y245 T265 E267
• Annotation score: 2

Enzymatic activity

• Catalytic site (original residue number in PDB): H69 E72 R127 H196 E270
• Catalytic site (residue number reindexed from 1): H66 E69 R124 H193 E267
• Enzyme Commision number: 3.4.17.-

Gene Ontology

Molecular Function

• GO:0004181 metallocarboxypeptidase activity
• GO:0008270 zinc ion binding

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:2pcu, PDBe:2pcu, PDBj:2pcu
• PDBsum: 2pcu
• PubMed: 17506531
• UniProt: Q9UI42|CBPA4_HUMAN Carboxypeptidase A4 (Gene Name=CPA4)