Structure of PDB 5tle Chain D Binding Site BS01

Receptor Information
>5tle Chain D (length=348) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PHSHPALTPEQKKELSDIAHRIVAPGKGILAADESTGSIAKRLQSIGTEN
TEENRRFYRQLLLTADDRVNPCIGGVILFHETLYQKADDGRPFPQVIKSK
GGVVGIKVDKGVVPLAGTNGETTTQGLDGLSERCAQYKKDGADFAKWRCV
LKIGEHTPSALAIMENANVLARYASICQQNGIVPIVEPEILPDGDHDLKR
CQYVTEKVLAAVYKALSDHHIYLEGTLLKPNMVTPGHACTQKYSHEEIAM
ATVTALRRTVPPAVTGVTFLSGGQSEEEASINLNAINKCPLLKPWALTFS
YGRALQASALKAWGGKKENLKAAQEEYVKRALANSLACQGKYTPNHAY
Ligand information
Ligand IDRD1
InChIInChI=1S/C11H13O10P3/c12-22(13,14)11(23(15,16)17)9-2-1-8-6-10(21-24(18,19)20)4-3-7(8)5-9/h1-6,11H,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyFARIWUCMYLLPRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc2c1cc(cc2)OP(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O
ACDLabs 12.01c1cc(cc2c1cc(cc2)C(P(O)(=O)O)P(O)(=O)O)OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)Oc1ccc2cc(ccc2c1)C([P](O)(O)=O)[P](O)(O)=O
FormulaC11 H13 O10 P3
Name{[6-(phosphonooxy)naphthalen-2-yl]methylene}bis(phosphonic acid)
ChEMBLCHEMBL4300344
DrugBank
ZINC
PDB chain5tle Chain D Residue 401 [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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PDB5tle Bisphosphonate Inhibitors of Mammalian Glycolytic Aldolase.
Resolution1.576 Å
Binding residue
(original residue number in PDB)		A31 D33 S35 S38 K107 K229 L270 G272 G302 R303
Binding residue
(residue number reindexed from 1)		A31 D33 S35 S38 K107 K229 L270 G272 G302 R303
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D33 K146 E187 E189 K229 S300 Y363
Catalytic site (residue number reindexed from 1) D33 K146 E187 E189 K229 S300 Y348
Enzyme Commision number 4.1.2.13: fructose-bisphosphate aldolase.
Gene Ontology
Molecular Function
GO:0004332 fructose-bisphosphate aldolase activity
GO:0005515 protein binding
GO:0016829 lyase activity
Biological Process
GO:0006096 glycolytic process
GO:0030335 positive regulation of cell migration
GO:0030388 fructose 1,6-bisphosphate metabolic process
GO:0034316 negative regulation of Arp2/3 complex-mediated actin nucleation
GO:0051289 protein homotetramerization
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0031430 M band
GO:0031674 I band

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5tle, PDBe:5tle, PDBj:5tle
PDBsum5tle
PubMed30418024
UniProtP00883|ALDOA_RABIT Fructose-bisphosphate aldolase A (Gene Name=ALDOA)

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