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Structure of PDB 6vv7 Chain B Binding Site BS02

Receptor Information >6vv7 Chain B (length=159) Species: 419947 (Mycobacterium tuberculosis H37Ra) [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 RPM InChI InChI=1S/C22H21N3O3/c1-15-9-10-20-18(12-15)16(13-23-20)6-5-11-28-21-19(22(26)27)14-24-25(21)17-7-3-2-4-8-17/h2-4,7-10,12-14,23H,5-6,11H2,1H3,(H,26,27) InChIKey MVRSNUITEJHBIY-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)c(c[nH]2)CCCOc3c(cnn3c4ccccc4)C(=O)O CACTVS 3.385 Cc1ccc2[nH]cc(CCCOc3n(ncc3C(O)=O)c4ccccc4)c2c1 ACDLabs 12.01 C(COc2n(c1ccccc1)ncc2C(O)=O)Cc4cnc3ccc(cc34)C Formula C22 H21 N3 O3 Name 5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid ChEMBL DrugBank ZINC PDB chain 6vv7 Chain B Residue 203 [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 6vv7 Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis. Resolution 1.999 Å Binding residue (original residue number in PDB) F31 L50 P51 L57 R60 I94 Binding residue (residue number reindexed from 1) F31 L50 P51 L57 R60 I94 Annotation score 1 Binding affinity MOAD: Kd=34uM

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:0000166 nucleotide binding 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:0005829	cytosol

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