Structure of PDB 3r33 Chain A Binding Site BS01

Receptor Information
>3r33 Chain A (length=159) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLDKPVIMGRHTWESI
GRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVY
EQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHS
YCFEILERR
Ligand information
Ligand ID6ME
InChIInChI=1S/C9H14N4/c1-5-2-3-7-6(4-5)8(10)13-9(11)12-7/h5H,2-4H2,1H3,(H4,10,11,12,13)/t5-/m0/s1
InChIKeyNQHPYDRZSXDOSD-YFKPBYRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1CCc2c(c(nc(n2)N)N)C1
CACTVS 3.370C[CH]1CCc2nc(N)nc(N)c2C1
OpenEye OEToolkits 1.7.0C[C@H]1CCc2c(c(nc(n2)N)N)C1
CACTVS 3.370C[C@H]1CCc2nc(N)nc(N)c2C1
ACDLabs 12.01n1c2c(c(nc1N)N)CC(CC2)C
FormulaC9 H14 N4
Name(6S)-6-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
ChEMBL
DrugBank
ZINC
PDB chain3r33 Chain A Residue 161 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r33 Evidence for dynamics in proteins as a mechanism for ligand dissociation.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		I5 A6 D27 F31 I94
Binding residue
(residue number reindexed from 1)		I5 A6 D27 F31 I94
Annotation score1
Binding affinityMOAD: Ki=0.8uM
BindingDB: Ki=1100nM
Enzymatic activity
Catalytic site (original residue number in PDB) I5 M20 W22 D27 L28 F31 L54 I91 T113
Catalytic site (residue number reindexed from 1) I5 M20 W22 D27 L28 F31 L54 I91 T113
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0004146 dihydrofolate reductase activity
GO:0005515 protein binding
GO:0005542 folic acid binding
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
GO:0051870 methotrexate binding
GO:0051871 dihydrofolic acid binding
GO:0070401 NADP+ binding
GO:0070402 NADPH binding
Biological Process
GO:0006730 one-carbon metabolic process
GO:0009257 10-formyltetrahydrofolate biosynthetic process
GO:0009410 response to xenobiotic stimulus
GO:0031427 response to methotrexate
GO:0046452 dihydrofolate metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046655 folic acid metabolic process
GO:0046656 folic acid biosynthetic process
GO:0046677 response to antibiotic
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3r33, PDBe:3r33, PDBj:3r33
PDBsum3r33
PubMed22246400
UniProtP0ABQ4|DYR_ECOLI Dihydrofolate reductase (Gene Name=folA)

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