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Structure of PDB 1e26 Chain A Binding Site BS02

Receptor Information
>1e26 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 IDGPB
InChIInChI=1S/C21H23N5O5/c1-11-17-14(10-23-18(17)26-21(22)24-11)7-4-12-2-5-13(6-3-12)19(29)25-15(20(30)31)8-9-16(27)28/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,29)(H,27,28)(H,30,31)(H3,22,23,24,26)/t15-/m0/s1
InChIKeyFICRNCFTTZHHPO-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c2c(c[nH]c2nc(n1)N)CCc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.341Cc1nc(N)nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12
CACTVS 3.341Cc1nc(N)nc2[nH]cc(CCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c12
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)CCc3c2c(nc(nc2nc3)N)C)CCC(=O)O
OpenEye OEToolkits 1.5.0Cc1c2c(c[nH]c2nc(n1)N)CCc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
FormulaC21 H23 N5 O5
NameN-[4-[2-(2-AMINO-4-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]GLUTAMIC ACID
ChEMBLCHEMBL439973
DrugBank
ZINCZINC000003874328
PDB chain1e26 Chain A Residue 208 [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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PDB1e26 Ligand-Induced Conformational Changes in the Crystal Structures of Pneumocystis Carinii Dihydrofolate Reductase Complexes with Folate and Nadp+
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I10 V11 A12 E32 I33 F36 K37 F69 R75 I123
Binding residue
(residue number reindexed from 1)		I9 V10 A11 E31 I32 F35 K36 F68 R74 I122
Annotation score1
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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Cellular Component
External links
PDB RCSB:1e26, PDBe:1e26, PDBj:1e26
PDBsum1e26
PubMed10194348
UniProtP16184|DYR_PNECA Dihydrofolate reductase

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