Structure of PDB 1g7v Chain A Binding Site BS01

Receptor Information
>1g7v Chain A (length=284) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKQKVVSIGDINVANDLPFVLFGGMNVLESRDLAMRICEHYVTVTQKLGI
PYVFKASFDKANRSSIHSYRGPGLEEGMKIFQELKQTFGVKIITDVHEPS
QAQPVADVVDVIQLPAFLARQTDLVEAMAKTGAVINVKKPQFVSPGQMGN
IVDKFKEGGNEKVILCDRGANFGYDNLVVDMLGFSIMKKVSGNSPVIFDV
THALQCRDPFGAASGGRRAQVAELARAGMAVGLAGLFIEAHPDPEHAKCD
GPSALPLAKLEPFLKQMKAIDDLVKGFEELDTSK
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 chain1g7v Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1g7v Crystal structures of KDOP synthase in its binary complexes with the substrate phosphoenolpyruvate and with a mechanism-based inhibitor.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		N62 R63 F117 R168 H202 Q205 A247 G251 P252
Binding residue
(residue number reindexed from 1)		N62 R63 F117 R168 H202 Q205 A247 G251 P252
Annotation score2
Binding affinityMOAD: Kd=0.4uM
PDBbind-CN: -logKd/Ki=6.40,Kd=0.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) N26 K60 D250
Catalytic site (residue number reindexed from 1) N26 K60 D250
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
GO:0042802 identical protein binding
Biological Process
GO:0009058 biosynthetic process
GO:0009103 lipopolysaccharide biosynthetic process
GO:0019294 keto-3-deoxy-D-manno-octulosonic acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1g7v, PDBe:1g7v, PDBj:1g7v
PDBsum1g7v
PubMed11371194
UniProtP0A715|KDSA_ECOLI 2-dehydro-3-deoxyphosphooctonate aldolase (Gene Name=kdsA)

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