Structure of PDB 7rg7 Chain A Binding Site BS01

Receptor Information

>7rg7 Chain A (length=264) Species: 32630 (synthetic construct)

NPSLIRSESWSVASGNEANLLDGDDNTGVWYKNHHHWESLAGEFIGLDLG
KEIKLDGIRFVIGKNGGGSSDKWNKFKLEYSLDNESWTTIKEYDKTGAPA
GKDVIEESFETPISAKYIRLTNLEAAPAHLTFSEFAIVSDQVQLVESGGG
LVQAGGSLRLSCAASRRSSRSWAMAWFRQAPGKEREFVAKISGDGRLTTY
GDSVKGRFTISRDNAEYLVYLQMDSLKPEDTAVYYCAADDNYVTASWRSG
PDYWGQGTQVTVSS

Ligand information

• Ligand ID: MTX
• InChI: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
• InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
• SMILES:
  CACTVS 3.341: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
  CACTVS 3.341: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
  OpenEye OEToolkits 1.5.0: CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
  ACDLabs 10.04: O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
  OpenEye OEToolkits 1.5.0: CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• Formula: C20 H22 N8 O5
• Name: METHOTREXATE
• ChEMBL: CHEMBL34259
• DrugBank: DB00563
• ZINC: ZINC000001529323
• PDB chain: 7rg7 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7rg7 Design of a methotrexate-controlled chemical dimerization system and its use in bio-electronic devices.
• Resolution: 1.83 Å
• Binding residue (original residue number in PDB): V176 A198 R200 R201 S202 S203 R204 W206 R246 N248 Y251 L252 V253
• Binding residue (residue number reindexed from 1): V142 A164 R166 R167 S168 S169 R170 W172 R212 N214 Y217 L218 V219
• Annotation score: 1

External links

• PDB: RCSB:7rg7, PDBe:7rg7, PDBj:7rg7
• PDBsum: 7rg7
• PubMed: 34880210