Structure of PDB 2ot1 Chain B Binding Site BS01

Receptor Information
>2ot1 Chain B (length=350) 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
YGRALQASALKAWGGKKENLKAAQEEYVKRALANSLACQGKYTPSSNHAY
Ligand information
Ligand IDN3P
InChIInChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)
InChIKeyRQAQWBFHPMSXKR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc3ccc(NC(=O)c2cc1ccccc1cc2OP(=O)(O)O)cc3
OpenEye OEToolkits 1.5.0c1ccc2cc(c(cc2c1)C(=O)Nc3ccc(cc3)Cl)OP(=O)(O)O
CACTVS 3.341O[P](O)(=O)Oc1cc2ccccc2cc1C(=O)Nc3ccc(Cl)cc3
FormulaC17 H13 Cl N O5 P
NameN-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE
ChEMBLCHEMBL1234585
DrugBankDB08240
ZINCZINC000002168663
PDB chain2ot1 Chain B Residue 3002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ot1 A hydrophobic pocket in the active site of glycolytic aldolase mediates interactions with wiskott-Aldrich syndrome protein.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		R42 R303 Q306
Binding residue
(residue number reindexed from 1)		R42 R303 Q306
Annotation score1
Binding affinityMOAD: Ki~0.1mM
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 Y350
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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2ot1, PDBe:2ot1, PDBj:2ot1
PDBsum2ot1
PubMed17329259
UniProtP00883|ALDOA_RABIT Fructose-bisphosphate aldolase A (Gene Name=ALDOA)

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