Structure of PDB 4zn5 Chain A Binding Site BS01

Receptor Information

>4zn5 Chain A (length=282) Species: 630 (Yersinia enterocolitica)

SPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCRR
QTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLA
SSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTI
REAGQKTISVPVVHVGNYPDQTAVSSEVTKALASLVDQTAETKRNMYESK
GSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQM
RVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS

Ligand information

• Ligand ID: DVG
• InChI: InChI=1S/C3H6O3.4H2O.O.2V/c4-1-3(6)2-5;;;;;;;/h3-4H,1-2H2;4*1H2;;;/q;;;;;;+2;+3/p-4/t3-;;;;;;;/m1......./s1
• InChIKey: NROZHPLEEURAFR-ALWRQVICSA-J
• SMILES:
  CACTVS 3.385: OC[C@@H]1CO[V]2(O)(O)O[V](O)(O)[O+]12
  OpenEye OEToolkits 1.9.2: C1[C@H]([O+]2[V](O[V]2(O1)(O)O)(O)O)CO
  CACTVS 3.385: OC[CH]1CO[V]2(O)(O)O[V](O)(O)[O+]12
  OpenEye OEToolkits 1.9.2: C1C([O+]2[V](O[V]2(O1)(O)O)(O)O)CO
• Formula: C3 H10 O8 V2
• Name: Divanadate Glycerol ester
• PDB chain: 4zn5 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4zn5 Conservative Tryptophan Mutants of the Protein Tyrosine Phosphatase YopH Exhibit Impaired WPD-Loop Function and Crystallize with Divanadate Esters in Their Active Sites.
• Resolution: 1.12 Å
• Binding residue (original residue number in PDB): C403 R404 A405 V407 G408 R409 Q446 K447 Q450
• Binding residue (residue number reindexed from 1): C217 R218 A219 V221 G222 R223 Q260 K261 Q264
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): E290 Y354 D356 H402 C403 R409 T410
• Catalytic site (residue number reindexed from 1): E104 Y168 D170 H216 C217 R223 T224
• Enzyme Commision number: 3.1.3.48: protein-tyrosine-phosphatase.

Gene Ontology

Molecular Function

• GO:0004725 protein tyrosine phosphatase activity

Biological Process

• GO:0006470 protein dephosphorylation
• GO:0016311 dephosphorylation

External links

• PDB: RCSB:4zn5, PDBe:4zn5, PDBj:4zn5
• PDBsum: 4zn5
• PubMed: 26445170
• UniProt: P15273|YOPH_YEREN Tyrosine-protein phosphatase YopH (Gene Name=yopH)