Structure of PDB 6gt8 Chain B Binding Site BS01

Receptor Information
>6gt8 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
YYYPRMSEKHLVKYFKTLCEVSPHPVYLYNVPTATGKDIDAKVAKEIGCF
TGVKDCIENIIHTLDYKRLNPNMLVYSGSDMLIATVASTGLDGNVAAGSN
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 chain6gt8 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6gt8 Sulfolobus solfataricus 2-keto-3-deoxygluconate aldolase Y132V,T157C variant
Resolution3.15 Å
Binding residue
(original residue number in PDB)		P7 T43 T44 Y130 X155 C157
Binding residue
(residue number reindexed from 1)		P6 T42 T43 Y129 X154 C156
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T43 Y103 Y130 A135 K155 V196
Catalytic site (residue number reindexed from 1) T42 Y102 Y129 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:6gt8, PDBe:6gt8, PDBj:6gt8
PDBsum6gt8
PubMed
UniProtO54288|KDGA_SACSO 2-dehydro-3-deoxy-phosphogluconate/2-dehydro-3-deoxy-6-phosphogalactonate aldolase

[Back to BioLiP]