Structure of PDB 7k6w Chain A Binding Site BS01

Receptor Information

>7k6w Chain A (length=278) Species: 184917 (Solidesulfovibrio magneticus)

DVGVLTLDAPAASALPHRFRTCFFPLTASAAVPSREGLNGLRVSGSSQFS
LAGLALMREQFPPRAVIVDLRRESHGFLGGNAVSWRLPDNQGNPGRDAAF
VAEAEAALLAAIDERPDIVVAREARRGGPTPLTLGPLPAVSEAQAAASLG
LGYLRLAVSDHTRPDDAVVERFVRFSRSLPPDVWLHFHSRGGAGRTTTFM
TLVDMLRNAPSVAFEDIIARQKALGGSDLAKTSDGSAPGRDALARQRLEF
LRRFYEYARANPGGAPLGWTAWLAGGAK

Ligand information

• Ligand ID: IHP
• InChI: InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
• InChIKey: IMQLKJBTEOYOSI-GPIVLXJGSA-N
• SMILES:
  CACTVS 3.385: O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
  ACDLabs 12.01
  OpenEye OEToolkits 2.0.7: C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
  CACTVS 3.385: O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
• Formula: C6 H18 O24 P6
• Name: INOSITOL HEXAKISPHOSPHATE;
  MYO-INOSITOL HEXAKISPHOSPHATE;
  INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE
• ChEMBL: CHEMBL1233511
• DrugBank: DB14981
• ZINC: ZINC000169289809
• PDB chain: 7k6w Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7k6w Structure of the PTP-like myo-inositol phosphatase from Desulfovibrio magneticus in complex with myo-inositol hexakisphosphate
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): R177 R178 D212 H213 S241 R242 G243 A245 G246 R247 S279 R299
• Binding residue (residue number reindexed from 1): R125 R126 D160 H161 S189 R190 G191 A193 G194 R195 S227 R247
• Annotation score: 4

External links

• PDB: RCSB:7k6w, PDBe:7k6w, PDBj:7k6w
• PDBsum: 7k6w
• UniProt: C4XPJ9