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Structure of PDB 4kne Chain A Binding Site BS02

Receptor Information >4kne Chain A (length=159) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSL PAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVY ALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLR YRLYSYHRS

Ligand information Ligand ID ATR InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 InChIKey YPTPYQSAVGGMFN-KQYNXXCUSA-N SMILES Software SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O)=O OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O Formula C10 H16 N5 O13 P3 Name 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE ChEMBL DrugBank DB02363 ZINC ZINC000013523101 PDB chain 4kne Chain A Residue 202 [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 4kne Mycobacterium tuberculosis Dihydrofolate Reductase Reveals Two Conformational States and a Possible Low Affinity Mechanism to Antifolate Drugs. Resolution 2.0 Å Binding residue (original residue number in PDB) G43 R44 R45 T46 L65 S66 R67 Q68 G96 G97 Q98 V99 Binding residue (residue number reindexed from 1) G43 R44 R45 T46 L65 S66 R67 Q68 G96 G97 Q98 V99 Annotation score 3

Enzymatic activity Catalytic site (original residue number in PDB) I5 I20 W22 D27 Q28 F31 L57 T91 T113 Catalytic site (residue number reindexed from 1) I5 I20 W22 D27 Q28 F31 L57 T91 T113 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 GO:0070401 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:0005829	cytosol

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