Structure of PDB 7rga Chain E Binding Site BS01

Receptor Information

>7rga Chain E (length=270) Species: 32630 (synthetic construct)

HHHHSNPSLIRSESWHVYDGNEANLLDGDDNTGVWYKRSNGEASLAGEFI
GLDLGKEIKLDGIRFVIGKNGGGSSDKWNKFKLEYSLDNESWTTIKEYDK
TGAPAGKDVIEESFETPISAKYIRLTNLEPRHVQLTFSEFAIVSDSQVQL
VESGGGLVQAGGSLRLSCAASRRSSRSWAMAWFRQAPGKEREFVAKISGD
GRLTTYGDSVKGRFTISRDNAEYLVYLQMDSLKPEDTAVYYCAADDNYVT
ASWRSGPDYWGQGTQVTVSS

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: 7rga Chain E Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7rga Design of a methotrexate-controlled chemical dimerization system and its use in bio-electronic devices.
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): L178 S202 M208 R246 D247 Y251 L252 V253 Y287
• Binding residue (residue number reindexed from 1): L150 S174 M180 R218 D219 Y223 L224 V225 Y259
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.2.1.35: hyaluronoglucosaminidase.

External links

• PDB: RCSB:7rga, PDBe:7rga, PDBj:7rga
• PDBsum: 7rga
• PubMed: 34880210
• UniProt: P26831|NAGH_CLOPE Hyaluronoglucosaminidase (Gene Name=nagH)