Structure of PDB 5tlh Chain B Binding Site BS01

Receptor Information
>5tlh Chain B (length=349) 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
YGRALQASALKAWGGKKENLKAAQEEYVKRALANSLACQGKYTPSNHAY
Ligand information
Ligand IDRD2
InChIInChI=1S/C11H12O7P2/c12-10-4-3-7-5-9(2-1-8(7)6-10)11(19(13,14)15)20(16,17)18/h1-6,11-12H,(H2,13,14,15)(H2,16,17,18)
InChIKeyKBQHMDQNDJAVLF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc2cc(ccc2c1)C([P](O)(O)=O)[P](O)(O)=O
ACDLabs 12.01Oc1ccc2c(c1)ccc(C(P(O)(O)=O)P(O)(=O)O)c2
OpenEye OEToolkits 2.0.6c1cc(cc2c1cc(cc2)O)C(P(=O)(O)O)P(=O)(O)O
FormulaC11 H12 O7 P2
Name[(6-hydroxynaphthalen-2-yl)methylene]bis(phosphonic acid)
ChEMBLCHEMBL4302496
DrugBank
ZINC
PDB chain5tlh Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tlh Bisphosphonate Inhibitors of Mammalian Glycolytic Aldolase.
Resolution2.204 Å
Binding residue
(original residue number in PDB)		E34 R42 S45 R303 K311
Binding residue
(residue number reindexed from 1)		E34 R42 S45 R303 K311
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 Y349
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5tlh, PDBe:5tlh, PDBj:5tlh
PDBsum5tlh
PubMed30418024
UniProtP00883|ALDOA_RABIT Fructose-bisphosphate aldolase A (Gene Name=ALDOA)

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