Structure of PDB 1vj3 Chain A Binding Site BS02

Receptor Information
>1vj3 Chain A (length=205) Species: 4754 (Pneumocystis carinii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFES
MNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHA
LELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIH
CDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEM
WTRDL
Ligand information
Ligand IDTAB
InChIInChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)/b30-29+
InChIKeyQKBISNUGIKKCIM-QVIHXGFCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc(c(c2)N=NN(CCOC(=O)C)Cc3ccccc3)Cl
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc(Cl)c(c2)N=NN(CCOC(C)=O)Cc3ccccc3
ACDLabs 10.04Clc3ccc(c1c(nc(nc1CC)N)N)cc3/N=N/N(Cc2ccccc2)CCOC(=O)C
FormulaC23 H26 Cl N7 O2
NameACETIC ACID N-[2-CHLORO-5-[6-ETHYL-2,4-DIAMINO-PYRIMID-5-YL]-PHENYL]-[BENZYL-TRIAZEN-3-YL]ETHYL ESTER
ChEMBLCHEMBL55764
DrugBank
ZINCZINC000018068911
PDB chain1vj3 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1vj3 Structural studies on bioactive compounds. 30. Crystal structure and molecular modeling studies on the Pneumocystis carinii dihydrofolate reductase cofactor complex with TAB, a highly selective antifolate.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I10 L25 E32 I33 F36 K37 P66 F69 L72
Binding residue
(residue number reindexed from 1)		I9 L24 E31 I32 F35 K36 P65 F68 L71
Annotation score1
Binding affinityMOAD: ic50=0.17uM
BindingDB: IC50=170nM
Enzymatic activity
Catalytic site (original residue number in PDB) L25 E32
Catalytic site (residue number reindexed from 1) L24 E31
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0004146 dihydrofolate reductase activity
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
Biological Process
GO:0006730 one-carbon metabolic process
GO:0046452 dihydrofolate metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046655 folic acid metabolic process
Cellular Component
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1vj3, PDBe:1vj3, PDBj:1vj3
PDBsum1vj3
PubMed10736154
UniProtP16184|DYR_PNECA Dihydrofolate reductase

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