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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 ID TQT InChI InChI=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 InChIKey HDQIGGQUKAQTGU-SZTTVXCBSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 C1CCC2C(C1)CCN2CC3CCC4C(C3)C(NC(N4)N)N CACTVS 3.341 N[C@H]1N[C@@H](N)[C@@H]2C[C@H](CC[C@@H]2N1)CN3CC[C@H]4CCCC[C@H]34 OpenEye OEToolkits 1.5.0 C1CCC2C(C1)CCN2C[C@H]3CCC4C(C3)C(NC(N4)N)N CACTVS 3.341 N[CH]1N[CH](N)[CH]2C[CH](CC[CH]2N1)CN3CC[CH]4CCCC[CH]34 ACDLabs 10.04 NC2NC1CCC(CC1C(N)N2)CN4C3CCCCC3CC4 Formula C17 H33 N5 Name 6-(OCTAHYDRO-1H-INDOL-1-YLMETHYL)DECAHYDROQUINAZOLINE-2,4-DIAMINE ChEMBL DrugBank DB02559 ZINC ZINC000053683846 PDB chain 1s3y Chain A Residue 208 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 1s3y Structure determination of tetrahydroquinazoline antifolates in complex with human and Pneumocystis carinii dihydrofolate reductase: correlations between enzyme selectivity and stereochemistry. Resolution 2.25 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 score 1 Binding affinity MOAD: 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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