Structure of PDB 6nxz Chain A Binding Site BS01

Receptor Information
>6nxz Chain A (length=56) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVQIYPV
AALERI
Ligand information
Ligand IDD49
InChIInChI=1S/C32H26N4O7/c37-22(17-43-24-9-3-19(4-10-24)30-34-26-12-6-21(32(40)41)16-28(26)36-30)13-14-42-23-7-1-18(2-8-23)29-33-25-11-5-20(31(38)39)15-27(25)35-29/h1-12,15-16,22,37H,13-14,17H2,(H,33,35)(H,34,36)(H,38,39)(H,40,41)/t22-/m1/s1
InChIKeyQQYJHKTWHJAQJJ-JOCHJYFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)O)OCC[C@H](COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(=O)O)O
CACTVS 3.385O[C@H](CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)C(O)=O)COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)O)OCCC(COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(=O)O)O
CACTVS 3.385O[CH](CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)C(O)=O)COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(O)=O
FormulaC32 H26 N4 O7
Name2-[4-[(2~{R})-4-[4-(6-carboxy-1~{H}-benzimidazol-2-yl)phenoxy]-2-oxidanyl-butoxy]phenyl]-1~{H}-benzimidazole-5-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6nxz Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nxz Structure-Based Design of Dimeric Bisbenzimidazole Inhibitors to an Emergent Trimethoprim-Resistant Type II Dihydrofolate Reductase Guides the Design of Monomeric Analogues.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Q67 I68
Binding residue
(residue number reindexed from 1)		Q46 I47
Annotation score1
Binding affinityMOAD: Ki=3.5uM
PDBbind-CN: -logKd/Ki=5.46,Ki=3.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) K32 Q67 I68 Y69
Catalytic site (residue number reindexed from 1) K11 Q46 I47 Y48
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0004146 dihydrofolate reductase activity
Biological Process
GO:0009410 response to xenobiotic stimulus

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6nxz, PDBe:6nxz, PDBj:6nxz
PDBsum6nxz
PubMed31460098
UniProtP00383|DYR21_ECOLX Dihydrofolate reductase type 2

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