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Structure of PDB 1p77 Chain A Binding Site BS01

Receptor Information >1p77 Chain A (length=265) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] MDLYAVWGNPIAQSKSPLIQNKLAAQTHQTMEYIAKLGDLDAFEQQLLAF FEEGAKGCNITSPFKERAYQLADEYSQRAKLAEACNTLKKLDDGKLYADN TDGIGLVTDLQRLNWLRPNQHVLILGAGGATKGVLLPLLQAQQNIVLANR TFSKTKELAERFQPYGNIQAVSMDSIPLQTYDLVINATSASVDAEILKLG SAFYDMQYAKGTDTPFIALCKSLGLTNVSDGFGMLVAQAAHSFHLWRGVM PDFVSVYEQLKKAML

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 1p77 Chain A Residue 300 [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 1p77 The crystal structure of shikimate dehydrogenase (AroE) reveals a unique NADPH binding mode Resolution 1.95 Å Binding residue (original residue number in PDB) G126 G128 G129 A130 N149 R150 T151 K154 T188 S189 A190 Binding residue (residue number reindexed from 1) G126 G128 G129 A130 N149 R150 T151 K154 T188 S189 A190 Annotation score 3

Enzymatic activity Enzyme Commision number 1.1.1.25: shikimate dehydrogenase (NADP(+)).

Gene Ontology Molecular Function GO:0004764 shikimate 3-dehydrogenase (NADP+) activity GO:0016491 oxidoreductase activity GO:0050661 NADP binding

	Biological Process
GO:0008652	amino acid biosynthetic process
GO:0009073	aromatic amino acid family biosynthetic process
GO:0009423	chorismate biosynthetic process
GO:0019632	shikimate metabolic process

	Cellular Component
GO:0005829	cytosol

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