Structure of PDB 3t6c Chain A Binding Site BS02

Receptor Information
>3t6c Chain A (length=415) Species: 706191 (Pantoea ananatis LMG 20103) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLFITNVKTILTAPGGIDLVVVKIETNEPGLYGLGCATFTQRIYAVQSAI
DEYLAPFLIGKDPARIEDIWQSAAVSGYWRNGPVMNNALSGIDMALWDIK
GKQAGLPVYELLGGKCRDGIALYVHTDGADEVEVEDSARAKMEEGYQYIR
CQMGMYGGAGTDDLRLIANRMVKAKNIQPKRSPRTKAPGIYFDPEAYAKS
IPRLFDHLRNKLGFSVELLHDAHERITPINAIHMAKALEPYQLFFLEDPV
APENTEWLKMLRQQSSTPIAMGELFVNVNEWKPLIDNKLIDYIRCHISSI
GGITPAKKIAIYSELNGVRTAWHSPGDISPIGVCANMHLDLSSPNFGIQE
YTPMNDALREVFPGCPEVDQGYAYVNDKPGLGIDINEALAAKFPCEGGNP
TWTMARTPDGTVWRP
Ligand information
Ligand IDGCO
InChIInChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
InChIKeyRGHNJXZEOKUKBD-SQOUGZDYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
OpenEye OEToolkits 1.5.0C(C(C(C(C(C(=O)O)O)O)O)O)O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
ACDLabs 10.04O=C(O)C(O)C(O)C(O)C(O)CO
FormulaC6 H12 O7
NameD-gluconic acid;
GLUCONIC ACID
ChEMBLCHEMBL464345
DrugBankDB13180
ZINCZINC000001531008
PDB chain3t6c Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3t6c Crystal structure of an enolase from pantoea ananatis (efi target efi-501676) with bound d-gluconate and mg
Resolution1.598 Å
Binding residue
(original residue number in PDB)		Y158 L168 D223 H225 E275 H325 P327 D329 E352
Binding residue
(residue number reindexed from 1)		Y156 L166 D221 H223 E273 H323 P325 D327 E350
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) F41 R44 R152 Q154 D164 D223 H225 E249 G274 E275 L276 R296 H298 H325 P327 E352 P417
Catalytic site (residue number reindexed from 1) F39 R42 R150 Q152 D162 D221 H223 E247 G272 E273 L274 R294 H296 H323 P325 E350 P415
Enzyme Commision number 4.2.1.-
4.2.1.39: gluconate dehydratase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0047929 gluconate dehydratase activity
Biological Process
GO:0009063 amino acid catabolic process
GO:0016052 carbohydrate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3t6c, PDBe:3t6c, PDBj:3t6c
PDBsum3t6c
PubMed
UniProtD4GJ14|DGD_PANAM D-galactonate dehydratase family member RspA (Gene Name=rspA)

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