Structure of PDB 1klk Chain A Binding Site BS01

Receptor Information
>1klk Chain A (length=203) Species: 4754 (Pneumocystis carinii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMN
VVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALE
LLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCD
VFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWT
RDL
Ligand information
Ligand IDPMD
InChIInChI=1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)
InChIKeyNXCCIJQEAKMFGW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1cc(nc2c1nc(nc2N)N)CN5c3ccccc3C=Cc4c5cccc4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C=Cc3ccccc3N2Cc4cnc5c(n4)c(nc(n5)N)N
CACTVS 3.341Nc1nc(N)c2nc(CN3c4ccccc4C=Cc5ccccc35)cnc2n1
FormulaC21 H17 N7
Name[N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPINE
ChEMBLCHEMBL301769
DrugBankDB08406
ZINCZINC000002043425
PDB chain1klk Chain A Residue 653 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1klk Structure-based enzyme inhibitor design: modeling studies and crystal structure analysis of Pneumocystis carinii dihydrofolate reductase ternary complex with PT653 and NADPH.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I10 V11 S24 L25 E32 I33 F36 S64 F69 I123
Binding residue
(residue number reindexed from 1)		I7 V8 S21 L22 E29 I30 F33 S61 F66 I120
Annotation score1
Binding affinityMOAD: ic50=0.21uM
BindingDB: IC50=210nM
Enzymatic activity
Catalytic site (original residue number in PDB) L25 E32
Catalytic site (residue number reindexed from 1) L22 E29
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:1klk, PDBe:1klk, PDBj:1klk
PDBsum1klk
PubMed12037296
UniProtP16184|DYR_PNECA Dihydrofolate reductase

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