Structure of PDB 6gv2 Chain B Binding Site BS01

Receptor Information
>6gv2 Chain B (length=293) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEIITPIITPFTKDNRIDKEKLKIHAENLIRKGIDKLFVNGTTGLGPSLS
PEEKLENLKAVYDVTNKIIFQVGGLNLDDAIRLAKLSKDFDIVGIASYAP
YFYPRMSEKHLVKYFKTLCEVSPHPVYLFNYPTATGKDIDAKVAKEIGCF
TGVKDTIENIIHTLDYKRLNPNMLVYSGSDMLIATVASTGLDGNVAFGSN
YLPEVTVTIKKLAMERKIDEALKLQFLHDEVIEASRIFGSLSSNYVLTKY
FQGYDLGYPRPPIFPLDDEEERQLIKKVEGIRAKLVELKILKE
Ligand information
Ligand IDSSH
InChIInChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1
InChIKeyYGMNHEPVTNXLLS-VAYJURFESA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH](O)[CH](O)C[CH](O)C(O)=O
OpenEye OEToolkits 1.5.0C(C(C(CO)O)O)C(C(=O)O)O
CACTVS 3.341OC[C@@H](O)[C@@H](O)C[C@H](O)C(O)=O
ACDLabs 10.04O=C(O)C(O)CC(O)C(O)CO
OpenEye OEToolkits 1.5.0C([C@@H]([C@@H](CO)O)O)[C@@H](C(=O)O)O
FormulaC6 H12 O6
Name3-DEOXY-D-ARABINO-HEXONIC ACID;
D-2-KETO-3-DEOXYGLUCONATE
ChEMBL
DrugBankDB03303
ZINCZINC000004803503
PDB chain6gv2 Chain B Residue 301 [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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PDB6gv2 Sulfolobus solfataricus 2-keto-3-deoxygluconate aldolase Y132V,T157C variant
Resolution2.101 Å
Binding residue
(original residue number in PDB)		P7 T43 T44 F130 Y132 K155 T157 F198
Binding residue
(residue number reindexed from 1)		P6 T42 T43 F129 Y131 K154 T156 F197
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T43 F103 F130 A135 K155 V196
Catalytic site (residue number reindexed from 1) T42 F102 F129 A134 K154 V195
Enzyme Commision number 4.1.2.55: 2-dehydro-3-deoxy-phosphogluconate/2-dehydro-3-deoxy-6-phosphogalactonate aldolase.
Gene Ontology
Molecular Function
GO:0008674 2-dehydro-3-deoxy-6-phosphogalactonate aldolase activity
GO:0008675 2-dehydro-3-deoxy-phosphogluconate aldolase activity
GO:0008840 4-hydroxy-tetrahydrodipicolinate synthase activity
GO:0016829 lyase activity

View graph for
Molecular Function
External links
PDB RCSB:6gv2, PDBe:6gv2, PDBj:6gv2
PDBsum6gv2
PubMed
UniProtO54288|KDGA_SACSO 2-dehydro-3-deoxy-phosphogluconate/2-dehydro-3-deoxy-6-phosphogalactonate aldolase

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