Structure of PDB 4a39 Chain A Binding Site BS02

Receptor Information

>4a39 Chain A (length=375) Species: 287 (Pseudomonas aeruginosa)

MQIRADFDSGNIQVIDASDPRRIRLAIRPDLASQHFQWFHFKVEGMAPAT
EHCFTLVNAGQSAYSHAWSGYQAVASYDGERWFRVPSQYDADGLHFQLEP
EESEVRFAYFEPYSRERHARLVERALGIEGVERLAVGTSVQGRDIELLRV
RRHPDSHLKLWVIAQQHPGEHMAEWFMEGLIERLQRPDDTEMQRLLEKAD
LYLVPNMNPDGAFHGNLRTNAAGQDLNRAWLEPSAERSPEVWFVQQEMKR
HGVDLFLDIHGDEEIPHVFAAGCEGNPGYTPRLERLEQRFREELMARGEF
QIRHGYPRSAPGQANLALACNFVGQTYDCLAFTIEMPFKDHDDNPEPGTG
WSGARSKRLGQDVLSTLAVLVDELR

Ligand information

• Ligand ID: GEM
• InChI: InChI=1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1
• InChIKey: VKVCLXDFOQQABP-BYPYZUCNSA-N
• SMILES:
  CACTVS 3.341: NC(=N)NCCS[CH](CC(O)=O)C(O)=O
  CACTVS 3.341: NC(=N)NCCS[C@@H](CC(O)=O)C(O)=O
  ACDLabs 10.04: O=C(O)C(SCCNC(=[N@H])N)CC(=O)O
  OpenEye OEToolkits 1.5.0: C(CS[C@@H](CC(=O)O)C(=O)O)NC(=N)N
  OpenEye OEToolkits 1.5.0: C(CSC(CC(=O)O)C(=O)O)NC(=N)N
• Formula: C7 H13 N3 O4 S
• Name: (2-GUANIDINOETHYLMERCAPTO)SUCCINIC ACID;
  2-GUANIDINOETHYLTHIO)SUCCINIC ACID;
  GUANIDINOETHYL MERCAPTOSUCCINIC ACID;
  GEMSA
• DrugBank: DB04489
• ZINC: ZINC000002384679
• PDB chain: 4a39 Chain A Residue 1377

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4a39 The Novel Structure of a Cytosolic M14 Metallocarboxypeptidase (Ccp) from Pseudomonas Aeruginosa: A Model for Mammalian Ccps.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): H167 R218 N227 R228 H260 Y306 L318 T333 E335
• Binding residue (residue number reindexed from 1): H167 R218 N227 R228 H260 Y306 L318 T333 E335
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0004181 metallocarboxypeptidase activity
• GO:0008270 zinc ion binding
• GO:0046872 metal ion binding

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:4a39, PDBe:4a39, PDBj:4a39
• PDBsum: 4a39
• PubMed: 22645247
• UniProt: Q9I012