Structure of PDB 4g8z Chain X Binding Site BS01

Receptor Information
>4g8z Chain X (length=204) Species: 42068 (Pneumocystis jirovecii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFSRVTSFVPTFDSFESM
NVVLMGRKTWESIPLQNRPLKGRINVVITRNAAAAAAAAIHSAKSLDHAL
ELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHC
DVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMW
TRDL
Ligand information
Ligand IDTOP
InChIInChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
InChIKeyIEDVJHCEMCRBQM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N
ACDLabs 10.04n1c(N)c(cnc1N)Cc2cc(OC)c(OC)c(OC)c2
FormulaC14 H18 N4 O3
NameTRIMETHOPRIM
ChEMBLCHEMBL22
DrugBankDB00440
ZINCZINC000006627681
PDB chain4g8z Chain X Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4g8z Kinetic and Structural Analysis for Potent Antifolate Inhibition of Pneumocystis jirovecii, Pneumocystis carinii, and Human Dihydrofolate Reductases and Their Active-Site Variants.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		I10 V11 A12 L25 E32 F36 S64 I123
Binding residue
(residue number reindexed from 1)		I8 V9 A10 L23 E30 F34 S62 I121
Annotation score1
Binding affinityMOAD: Ki=227nM
BindingDB: IC50=12000nM,Ki=280000nM
Enzymatic activity
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:4g8z, PDBe:4g8z, PDBj:4g8z
PDBsum4g8z
PubMed23545530
UniProtP16184|DYR_PNECA Dihydrofolate reductase

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