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Structure of PDB 1c3e Chain A Binding Site BS01

Receptor Information >1c3e Chain A (length=209) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] MNIVVLISGNGSNLQAIIDACKTNKIKGTVRAVFSNKADAFGLERARQAG IATHTLIASAFDSREAYDRELIHEIDMYAPDVVVLAGFMRILSPAFVSHY AGRLLNIHPSLLPKYPGLHTHRQALENGDEEHGTSVHFVTDELDGGPVIL QAKVPVFAGDSEDDITARVQTQEHAIYPLVISWFADGRLKMHENAAWLDG QRLPPQGYA

Ligand information Ligand ID NHR InChI InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17+/m1/s1 InChIKey DAOQLLQRJAXMGY-PBHICJAKSA-N SMILES Software SMILES CACTVS 3.341 Nc1nc(O)c2cc(C[CH](C(O)=O)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2n1 OpenEye OEToolkits 1.5.0 c1cc(ccc1[C@@H](Cc2ccc3c(c2)c(nc(n3)N)O)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O OpenEye OEToolkits 1.5.0 c1cc(ccc1C(Cc2ccc3c(c2)c(nc(n3)N)O)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)O ACDLabs 10.04 O=C(O)C(NC(=O)c1ccc(cc1)C(C(=O)O)Cc3cc2c(nc(nc2O)N)cc3)CCC(=O)O CACTVS 3.341 Nc1nc(O)c2cc(C[C@@H](C(O)=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1 Formula C23 H22 N4 O8 Name 2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL)-1-CARBOXY-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID; (10R)-10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID ChEMBL DrugBank DB04264 ZINC ZINC000003870535 PDB chain 1c3e Chain A Residue 220 [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 1c3e New insights into inhibitor design from the crystal structure and NMR studies of Escherichia coli GAR transformylase in complex with beta-GAR and 10-formyl-5,8,10-trideazafolic acid. Resolution 2.1 Å Binding residue (original residue number in PDB) R64 F88 M89 R90 I91 L92 N106 H108 L118 V139 T140 L143 D144 Binding residue (residue number reindexed from 1) R64 F88 M89 R90 I91 L92 N106 H108 L118 V139 T140 L143 D144 Annotation score 2 Binding affinity PDBbind-CN: -logKd/Ki=6.59,Ki=260nM

Enzymatic activity Catalytic site (original residue number in PDB) N106 H108 S135 D144 Catalytic site (residue number reindexed from 1) N106 H108 S135 D144 Enzyme Commision number 2.1.2.2: phosphoribosylglycinamide formyltransferase 1.

Gene Ontology Molecular Function GO:0003824 catalytic activity GO:0004644 phosphoribosylglycinamide formyltransferase activity GO:0016740 transferase activity

	Biological Process
GO:0006164	purine nucleotide biosynthetic process
GO:0006189	'de novo' IMP biosynthetic process
GO:0006974	DNA damage response
GO:0009058	biosynthetic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol

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