Structure of PDB 5sdb Chain A Binding Site BS02

Receptor Information
>5sdb Chain A (length=186) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLV
IMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLT
EQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPE
IDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
Ligand information
Ligand IDG3V
InChIInChI=1S/C20H22N8O6/c21-16-15-17(27-20(22)26-16)23-7-11(24-15)8-28(9-29)12-3-1-10(2-4-12)18(32)25-13(19(33)34)5-6-14(30)31/h1-4,7,13,29H,5-6,8-9H2,(H,25,32)(H,30,31)(H,33,34)(H4,21,22,23,26,27)/t13-/m0/s1
InChIKeyKWWKVKGHDTULAH-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(Cc2cnc3c(n2)c(nc(n3)N)N)CO
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(Cc2cnc3c(n2)c(nc(n3)N)N)CO
CACTVS 3.385Nc1nc(N)c2nc(CN(CO)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2n1
CACTVS 3.385Nc1nc(N)c2nc(CN(CO)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
ACDLabs 12.01c1(N)nc(c2c(n1)ncc(n2)CN(CO)c3ccc(cc3)C(NC(CCC(O)=O)C(O)=O)=O)N
FormulaC20 H22 N8 O6
NameN-(4-{[(2,4-diaminopteridin-6-yl)methyl](hydroxymethyl)amino}benzene-1-carbonyl)-L-glutamic acid
ChEMBL
DrugBank
ZINC
PDB chain5sdb Chain A Residue 202 [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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PDB5sdb Crystal Structure of Human DHFR complexed with NADP and N10-formyl-tetrahydrofolate
Resolution1.55 Å
Binding residue
(original residue number in PDB)		V9 A10 L23 E31 F32 F35 Q36 S60 I61 L68 R71
Binding residue
(residue number reindexed from 1)		V8 A9 L22 E30 F31 F34 Q35 S59 I60 L67 R70
Annotation score2
Enzymatic activity
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0000900 mRNA regulatory element binding translation repressor activity
GO:0003723 RNA binding
GO:0003729 mRNA binding
GO:0004146 dihydrofolate reductase activity
GO:0005542 folic acid binding
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
GO:0070402 NADPH binding
GO:1990825 sequence-specific mRNA binding
Biological Process
GO:0006729 tetrahydrobiopterin biosynthetic process
GO:0006730 one-carbon metabolic process
GO:0017148 negative regulation of translation
GO:0031103 axon regeneration
GO:0031427 response to methotrexate
GO:0046452 dihydrofolate metabolic process
GO:0046653 tetrahydrofolate metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046655 folic acid metabolic process
GO:0051000 positive regulation of nitric-oxide synthase activity
GO:2000121 regulation of removal of superoxide radicals
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
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:5sdb, PDBe:5sdb, PDBj:5sdb
PDBsum5sdb
PubMed
UniProtP00374|DYR_HUMAN Dihydrofolate reductase (Gene Name=DHFR)

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