Structure of PDB 5ecx Chain A Binding Site BS02

Receptor Information
>5ecx Chain A (length=157) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLSLMVAISKNGVIGNGPDIPWSAKGEQLLFKAITYNQWLLVGRKTFES
MGALPNRKYAVVTRSSFTSDNENVLIFPSIKDALTNLKKITDHVIVSGGG
EIYKSLIDQVDTLHISTIDIEPEGDVYFPEIPSNFRPVFTQDFASNINYS
YQIWQKG
Ligand information
Ligand ID5N1
InChIInChI=1S/C22H21N5O2/c1-3-18-16(21(23)27-22(24)26-18)5-4-13(2)17-10-15(14-6-8-25-9-7-14)11-19-20(17)29-12-28-19/h6-11,13H,3,12H2,1-2H3,(H4,23,24,26,27)/t13-/m0/s1
InChIKeyNRVDPWMGAWNSHR-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc3c2OCO3)c4ccncc4
OpenEye OEToolkits 2.0.4CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc3c2OCO3)c4ccncc4
CACTVS 3.385CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(cc3OCOc23)c4ccncc4
CACTVS 3.385CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(cc3OCOc23)c4ccncc4
FormulaC22 H21 N5 O2
Name6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine
ChEMBL
DrugBank
ZINCZINC000584904821
PDB chain5ecx Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ecx Crystal Structures of Trimethoprim-Resistant DfrA1 Rationalize Potent Inhibition by Propargyl-Linked Antifolates.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		M5 V6 A7 E27 Q28 F31 M50 L53
Binding residue
(residue number reindexed from 1)		M6 V7 A8 E28 Q29 F32 M51 L54
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) M5 I20 W22 E27 Q28 F31 L53 V93 S115
Catalytic site (residue number reindexed from 1) M6 I21 W23 E28 Q29 F32 L54 V94 S116
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004146 dihydrofolate reductase activity
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
Biological Process
GO:0046452 dihydrofolate metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046655 folic acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ecx, PDBe:5ecx, PDBj:5ecx
PDBsum5ecx
PubMed27624966
UniProtA4GRC7

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