Structure of PDB 3s3k Chain B Binding Site BS01

Receptor Information

>3s3k Chain B (length=285) Species: 7227 (Drosophila melanogaster)

MASRPILIKNFAEHYRLMSADSDFRFSEEFEELKHVGRDQPCTFADLPCN
RPKNRFTNILPYDHSRFKLQPVDDDEGSDYINANYVPGHNSPREFIVTQG
PLHSTRDDFWRMCWESNSRAIVMLTRCFEKGREKCDQYWPNDTVPVFYGD
IKVQILNDSHYADWVMTEFMLCRGSEQRILRHFHFTTWPDFGVPNPPQTL
VRFVRAFRDRIGAEQRPIVVHCSAGVGRSGTFITLDRILQQINTSDYVDI
FGIVYAMRKERVWMVQTEQQYICIHQCLLAVLEGK

Ligand information

• Ligand ID: CSN
• InChI: InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)
• InChIKey: XMCCOOONGGUOLA-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(c(cc1[N+](=O)[O-])OS(=O)(=O)O)O
  CACTVS 3.341: Oc1ccc(cc1O[S](O)(=O)=O)[N+]([O-])=O
  ACDLabs 10.04: O=S(=O)(Oc1cc(ccc1O)[N+]([O-])=O)O
• Formula: C6 H5 N O7 S
• Name: N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM
• DrugBank: DB01800
• ZINC: ZINC000002046903
• PDB chain: 3s3k Chain B Residue 308

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3s3k Conformational basis for substrate recruitment in protein tyrosine phosphatase 10D
• Resolution: 3.2 Å
• Binding residue (original residue number in PDB): K154 C242 A244 V246 Q286
• Binding residue (residue number reindexed from 1): K134 C222 A224 V226 Q266
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.01,Kd=97.69uM

Enzymatic activity

• Catalytic site (original residue number in PDB): D210 C242 R248 S249 Q286
• Catalytic site (residue number reindexed from 1): D190 C222 R228 S229 Q266
• 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:3s3k, PDBe:3s3k, PDBj:3s3k
• PDBsum: 3s3k
• PubMed: 22007620
• UniProt: P35992|PTP10_DROME Tyrosine-protein phosphatase 10D (Gene Name=Ptp10D)