Structure of PDB 1jcx Chain A Binding Site BS01

Receptor Information
>1jcx Chain A (length=255) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKFLVIAGPCAIESEELLLKVGEEIKRLSEKFKEVEFVFKSSFDKANRSS
IHSFRGHGLEYGVKALRKVKEEFGLKITTDIHESWQAEPVAEVADIIQIP
AFLCRQTDLLLAAAKTGRAVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYL
TERGTTFGYNNLVVDFRSLPIMKQWAKVIYDATHSVQLPGMREFIFPLIR
AAVAVGCDGVFMETHPEPEKALSDASTQLPLSQLEGIIEAILEIREVASK
YYETI
Ligand information
Ligand IDPAI
InChIInChI=1S/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/t5-,6-,8-,9-/m1/s1
InChIKeyATILYNKCRYHYEP-SQEXRHODSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(O)CN(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C[P](O)(O)=O
OpenEye OEToolkits 1.5.0C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)[N@](CC(O)O)CP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)C(O)CN(CC(O)O)CP(=O)(O)O
OpenEye OEToolkits 1.5.0C(C(C(C(C(COP(=O)(O)O)O)O)O)O)N(CC(O)O)CP(=O)(O)O
CACTVS 3.341OC(O)CN(C[CH](O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C[P](O)(O)=O
FormulaC9 H23 N O13 P2
Name{[(2,2-DIHYDROXY-ETHYL)-(2,3,4,5-TETRAHYDROXY-6-PHOSPHONOOXY-HEXYL)-AMINO]-METHYL}-PHOSPHONIC ACID
ChEMBL
DrugBankDB02433
ZINCZINC000033821456
PDB chain1jcx Chain A Residue 1300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jcx Structures of Aquifex aeolicus KDO8P synthase in complex with R5P and PEP, and with a bisubstrate inhibitor: role of active site water in catalysis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K1041 K1046 N1048 R1049 S1050 Q1099 P1101 A1102 K1124 R1154 H1185 Q1188 F1220 E1222
Binding residue
(residue number reindexed from 1)		K40 K45 N47 R48 S49 Q98 P100 A101 K123 R153 H184 Q187 F211 E213
Annotation score2
Binding affinityMOAD: Ki=7uM
PDBbind-CN: -logKd/Ki=5.15,Ki=7.0uM
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:1jcx, PDBe:1jcx, PDBj:1jcx
PDBsum1jcx
PubMed11747443
UniProtO66496|KDSA_AQUAE 2-dehydro-3-deoxyphosphooctonate aldolase (Gene Name=kdsA)

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