Structure of PDB 4gox Chain A Binding Site BS01

Receptor Information

>4gox Chain A (length=275) Species: 32049 (Picosynechococcus sp. PCC 7002)

KQWQKPDHKNPNPIAFILSSPRSGSTLLRVMLAGHPGLYSPPELHLLPFE
TMGDRHQELGLSHLGEGLQRALMDLENLTPEASQAKVNQWVKANTPIADI
YAYLQRQAEQRLLIDKSPSYGSDRHILDHSEILFDQAKYIHLVRHPYAVI
ESFTRLRMDNPYALAESIWRTSNRNILDLGRTVGADRYLQVIYEDLVRDP
RKVLTNICDFLGVDFDEALLNPYSGDRLTDVGDPNFLQHKTIDPALADKW
RSITLPAALQLDTIQLAETFAYDLP

Ligand information

• Ligand ID: A3P
• InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
• InChIKey: WHTCPDAXWFLDIH-KQYNXXCUSA-N
• SMILES:
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
  ACDLabs 10.04: O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
• Formula: C10 H15 N5 O10 P2
• Name: ADENOSINE-3'-5'-DIPHOSPHATE
• ChEMBL: CHEMBL574817
• DrugBank: DB01812
• ZINC: ZINC000004228234
• PDB chain: 4gox Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4gox Structural basis of functional group activation by sulfotransferases in complex metabolic pathways.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): R39 S40 G41 S42 T43 L44 R161 S169 R172 Y218 Y248 D266 H272 T274 D276 L279
• Binding residue (residue number reindexed from 1): R22 S23 G24 S25 T26 L27 R144 S152 R155 Y193 Y223 D233 H239 T241 D243 L246
• Annotation score: 5

Gene Ontology

Molecular Function

• GO:0008476 protein-tyrosine sulfotransferase activity

Biological Process

• GO:0006478 peptidyl-tyrosine sulfation

External links

• PDB: RCSB:4gox, PDBe:4gox, PDBj:4gox
• PDBsum: 4gox
• PubMed: 22991895
• UniProt: B1XKC6