Structure of PDB 2igv Chain A Binding Site BS01

Receptor Information

>2igv Chain A (length=172) Species: 6239 (Caenorhabditis elegans)

MSRSKVFFDITIGGKASGRIVMELYDDVVPKTAGNFRALCTGENGIGKSG
KPLHFKGSKFHRIIPNFMIQGGDFTRGNGTGGESIYGEKFPDENFKEKHT
GPGVLSMANAGPNTNGSQFFLCTVKTEWLDGKHVVFGRVVEGLDVVKAVE
SNGSQSGKPVKDCMIADCGQLK

Ligand information

• Ligand ID: SER
• InChI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
• InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
• SMILES:
  CACTVS 3.341: N[CH](CO)C(O)=O
  OpenEye OEToolkits 1.5.0: C(C(C(=O)O)N)O
  CACTVS 3.341: N[C@@H](CO)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)CO
  OpenEye OEToolkits 1.5.0: C([C@@H](C(=O)O)N)O
• Formula: C3 H7 N O3
• Name: SERINE
• ChEMBL: CHEMBL11298
• DrugBank: DB00133
• ZINC: ZINC000000895034
• PDB chain: 2igv Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2igv Experimental Determination of van der Waals Energies in a Biological System.
• Resolution: 1.67 Å
• Binding residue (original residue number in PDB): A108 N109 H133
• Binding residue (residue number reindexed from 1): A108 N109 H133
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=2.23,Kd=5.9mM

Enzymatic activity

• Catalytic site (original residue number in PDB): R62 F67 Q70 N109 F120 L129 H133
• Catalytic site (residue number reindexed from 1): R62 F67 Q70 N109 F120 L129 H133
• Enzyme Commision number: 5.2.1.8: peptidylprolyl isomerase.

Gene Ontology

Molecular Function

• GO:0003755 peptidyl-prolyl cis-trans isomerase activity
• GO:0005515 protein binding
• GO:0016018 cyclosporin A binding

Biological Process

• GO:0000413 protein peptidyl-prolyl isomerization
• GO:0006457 protein folding

Cellular Component

• GO:0005634 nucleus
• GO:0005737 cytoplasm
• GO:0005739 mitochondrion

External links

• PDB: RCSB:2igv, PDBe:2igv, PDBj:2igv
• PDBsum: 2igv
• PubMed: 17654646
• UniProt: P52011|CYP3_CAEEL Peptidyl-prolyl cis-trans isomerase 3 (Gene Name=cyn-3)