Structure of PDB 3tu9 Chain B Binding Site BS01

Receptor Information
>3tu9 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 ID5MM
InChIInChI=1S/C7H18O12P2/c1-17-5(3-19-21(14,15)16)7(10)6(9)4(8)2-18-20(11,12)13/h4-10H,2-3H2,1H3,(H2,11,12,13)(H2,14,15,16)/t4-,5-,6-,7-/m1/s1
InChIKeyQXWUAOXRWVSNDB-DBRKOABJSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CO[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.2CO[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
CACTVS 3.370CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.2COC(COP(=O)(O)O)C(C(C(COP(=O)(O)O)O)O)O
ACDLabs 12.01O=P(OCC(OC)C(O)C(O)C(O)COP(=O)(O)O)(O)O
FormulaC7 H18 O12 P2
Name2-O-methyl-1,6-di-O-phosphono-D-mannitol
ChEMBLCHEMBL2017785
DrugBank
ZINCZINC000084616343
PDB chain3tu9 Chain B Residue 364 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tu9 Mannitol Bis-phosphate Based Inhibitors of Fructose 1,6-Bisphosphate Aldolases.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		E34 S35 S38 K107 K146 R148 E187 L270 S271 G272
Binding residue
(residue number reindexed from 1)		E34 S35 S38 K107 K146 R148 E187 L270 S271 G272
Annotation score1
Binding affinityBindingDB: IC50=7500nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3tu9, PDBe:3tu9, PDBj:3tu9
PDBsum3tu9
PubMed24900268
UniProtP00883|ALDOA_RABIT Fructose-bisphosphate aldolase A (Gene Name=ALDOA)

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