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Structure of PDB 2nxg Chain A Binding Site BS02

Receptor Information >2nxg Chain A (length=263) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] EKFLVIAGPNAIESEELLLKVGEEIKRLSEKFKEVEFVFKSSFDKANRSS IHSFRGHGLEYGVKALRKVKEEFGLKITTDIHESWQAEPVAEVADIIQIP AFLCRQTDLLLAAAKTGRAVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYL TERGTTFGYNNLVVDFRSLPIMKQWAKVIYDATHSVQLPGGLGDKSGGMR EFIFPLIRAAVAVGCDGVFMETHPEPEKALSDAPTALPLSQLEGIIEAIL EIREVASKYYETI

Ligand information Ligand ID A5P InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1 InChIKey VJDOAZKNBQCAGE-WDCZJNDASA-N SMILES Software SMILES CACTVS 3.341 OC[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O OpenEye OEToolkits 1.5.0 C(C(C(C(COP(=O)(O)O)O)O)O)O CACTVS 3.341 OC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O ACDLabs 10.04 O=P(O)(O)OCC(O)C(O)C(O)CO OpenEye OEToolkits 1.5.0 C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O Formula C5 H13 O8 P Name ARABINOSE-5-PHOSPHATE ChEMBL DrugBank DB03745 ZINC ZINC000003871578 PDB chain 2nxg Chain A Residue 1269 [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 2nxg Structural and Mechanistic Changes along an Engineered Path from Metallo to Nonmetallo 3-Deoxy-d-manno-octulosonate 8-Phosphate Synthases. Resolution 1.95 Å Binding residue (original residue number in PDB) K1046 N1048 R1049 S1050 Q1188 S1197 D1233 Binding residue (residue number reindexed from 1) K45 N47 R48 S49 Q187 S196 D232 Annotation score 2 Binding affinity MOAD: Kd=17uM

Enzymatic activity Enzyme Commision number 2.5.1.55: 3-deoxy-8-phosphooctulonate synthase.

Gene Ontology Molecular Function GO:0008676 3-deoxy-8-phosphooctulonate synthase activity GO:0016740 transferase activity

	Biological Process
GO:0009058	biosynthetic process
GO:0009103	lipopolysaccharide biosynthetic process
GO:0019294	keto-3-deoxy-D-manno-octulosonic acid biosynthetic process
GO:0046364	monosaccharide biosynthetic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol

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