Structure of PDB 7rga Chain G Binding Site BS01
Receptor Information
>7rga Chain G (length=265) Species:
32630
(synthetic construct) [
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NPSLIRSESWHVYDGNEANLLDGDDNTGVWYKRSNGEASLAGEFIGLDLG
KEIKLDGIRFVIGKNGGGSSDKWNKFKLEYSLDNESWTTIKEYDKTGAPA
GKDVIEESFETPISAKYIRLTNLEPRHVQLTFSEFAIVSDSQVQLVESGG
GLVQAGGSLRLSCAASRRSSRSWAMAWFRQAPGKEREFVAKISGDGRLTT
YGDSVKGRFTISRDNAEYLVYLQMDSLKPEDTAVYYCAADDNYVTASWRS
GPDYWGQGTQVTVSS
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
Software
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 [
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Receptor-Ligand Complex Structure
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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)
G97 A98 P99
Binding residue
(residue number reindexed from 1)
G97 A98 P99
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)
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