Structure of PDB 2nx1 Chain A Binding Site BS01

Receptor Information
>2nx1 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
EFIFPLIRAAVAVGCDGVFMETHPEPEKALSDASTQLPLSQLEGIIEAIL
EIREVASKYYETI
Ligand information
Ligand IDRP5
InChIInChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1
InChIKeyKTVPXOYAKDPRHY-TXICZTDVSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.0C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.7.0C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
CACTVS 3.370O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]1O
ACDLabs 12.01O=P(O)(O)OCC1OC(O)C(O)C1O
FormulaC5 H11 O8 P
Name5-O-phosphono-beta-D-ribofuranose;
[(2R,3S,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE;
5-O-phosphono-beta-D-ribose;
5-O-phosphono-D-ribose;
5-O-phosphono-ribose
ChEMBLCHEMBL1235722
DrugBankDB04352
ZINCZINC000004228241
PDB chain2nx1 Chain A Residue 1269 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2nx1 Structural and Mechanistic Changes along an Engineered Path from Metallo to Nonmetallo 3-Deoxy-d-manno-octulosonate 8-Phosphate Synthases.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K1046 N1048 R1049 S1050 S1197 D1233
Binding residue
(residue number reindexed from 1)		K45 N47 R48 S49 S196 D232
Annotation score1
Binding affinityMOAD: Kd=0.02uM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2nx1, PDBe:2nx1, PDBj:2nx1
PDBsum2nx1
PubMed17381075
UniProtO66496|KDSA_AQUAE 2-dehydro-3-deoxyphosphooctonate aldolase (Gene Name=kdsA)

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