Structure of PDB 1s3y Chain A Binding Site BS02

Receptor Information
>1s3y Chain A (length=206) Species: 4754 (Pneumocystis carinii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFE
SMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDH
ALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDI
HCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFE
MWTRDL
Ligand information
Ligand IDTQT
InChIInChI=1S/C17H33N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h11-17,20-21H,1-10,18-19H2/t11-,12+,13+,14-,15-,16+,17+/m0/s1
InChIKeyHDQIGGQUKAQTGU-SZTTVXCBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CCC2C(C1)CCN2CC3CCC4C(C3)C(NC(N4)N)N
CACTVS 3.341N[C@H]1N[C@@H](N)[C@@H]2C[C@H](CC[C@@H]2N1)CN3CC[C@H]4CCCC[C@H]34
OpenEye OEToolkits 1.5.0C1CCC2C(C1)CCN2C[C@H]3CCC4C(C3)C(NC(N4)N)N
CACTVS 3.341N[CH]1N[CH](N)[CH]2C[CH](CC[CH]2N1)CN3CC[CH]4CCCC[CH]34
ACDLabs 10.04NC2NC1CCC(CC1C(N)N2)CN4C3CCCCC3CC4
FormulaC17 H33 N5
Name6-(OCTAHYDRO-1H-INDOL-1-YLMETHYL)DECAHYDROQUINAZOLINE-2,4-DIAMINE
ChEMBL
DrugBankDB02559
ZINCZINC000053683846
PDB chain1s3y Chain A Residue 208 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1s3y Structure determination of tetrahydroquinazoline antifolates in complex with human and Pneumocystis carinii dihydrofolate reductase: correlations between enzyme selectivity and stereochemistry.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		I10 V11 E32 I33 F36 P66 I123
Binding residue
(residue number reindexed from 1)		I10 V11 E32 I33 F36 P66 I123
Annotation score1
Binding affinityMOAD: ic50=210nM
Enzymatic activity
Catalytic site (original residue number in PDB) L25 E32
Catalytic site (residue number reindexed from 1) L25 E32
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:1s3y, PDBe:1s3y, PDBj:1s3y
PDBsum1s3y
PubMed15039552
UniProtP16184|DYR_PNECA Dihydrofolate reductase

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