Structure of PDB 7rga Chain G Binding Site BS01

Receptor Information
>7rga Chain G (length=265) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPSLIRSESWHVYDGNEANLLDGDDNTGVWYKRSNGEASLAGEFIGLDLG
KEIKLDGIRFVIGKNGGGSSDKWNKFKLEYSLDNESWTTIKEYDKTGAPA
GKDVIEESFETPISAKYIRLTNLEPRHVQLTFSEFAIVSDSQVQLVESGG
GLVQAGGSLRLSCAASRRSSRSWAMAWFRQAPGKEREFVAKISGDGRLTT
YGDSVKGRFTISRDNAEYLVYLQMDSLKPEDTAVYYCAADDNYVTASWRS
GPDYWGQGTQVTVSS
Ligand information
Ligand IDMTX
InChIInChI=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
InChIKeyFBOZXECLQNJBKD-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
FormulaC20 H22 N8 O5
NameMETHOTREXATE
ChEMBLCHEMBL34259
DrugBankDB00563
ZINCZINC000001529323
PDB chain7rga Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7rga Design of a methotrexate-controlled chemical dimerization system and its use in bio-electronic devices.
Resolution2.9 Å
Binding residue
(original residue number in PDB)
G97 A98 P99
Binding residue
(residue number reindexed from 1)
G97 A98 P99
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.35: hyaluronoglucosaminidase.
External links
PDB RCSB:7rga, PDBe:7rga, PDBj:7rga
PDBsum7rga
PubMed34880210
UniProtP26831|NAGH_CLOPE Hyaluronoglucosaminidase (Gene Name=nagH)

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