Structure of PDB 1ka1 Chain A Binding Site BS03

Receptor Information
>1ka1 Chain A (length=354) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALERELLVATQAVRKASLLTKRIQSEVISHKDSTTITKNDNSPVTTGDYA
AQTIIINAIKSNFPDDKVVGEESSSGLSDAFVSGILNEIKANDEVYNKNY
KKDDFLFTNDQFPLKSLEDVRQIIDFGNYEGGRKGRFWCLDPIDGTKGFL
RGEQFAVCLALIVDGVVQLGCIGCPNLVLSSYGAQDLKGHESFGYIFRAV
RGLGAFYSPSSDAESWTKIHVRHLKDTKDMITLEGVEKGHSSHDEQTAIK
NKLNISKSLHLDSQAKYCLLALGLADVYLRLPIKLSYQEKIWDHAAGNVI
VHEAGGIHTDAMEDVPLDFGNGRTLATKGVIASSGPRELHDLVVSTSCDV
IQSR
Ligand information
Ligand IDA3P
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyWHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC10 H15 N5 O10 P2
NameADENOSINE-3'-5'-DIPHOSPHATE
ChEMBLCHEMBL574817
DrugBankDB01812
ZINCZINC000004228234
PDB chain1ka1 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ka1 Structural enzymology of Li(+)-sensitive/Mg(2+)-dependent phosphatases.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		D145 G146 G240 H241 D263 S264 K267 R281 Y288 D294
Binding residue
(residue number reindexed from 1)		D144 G145 G239 H240 D262 S263 K266 R280 Y287 D293
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D49 E72 D142 I144 D145 T147 D294
Catalytic site (residue number reindexed from 1) D48 E71 D141 I143 D144 T146 D293
Enzyme Commision number 3.1.3.7: 3'(2'),5'-bisphosphate nucleotidase.
Gene Ontology
Molecular Function
GO:0008441 3'(2'),5'-bisphosphate nucleotidase activity
GO:0016787 hydrolase activity
GO:0016791 phosphatase activity
GO:0046872 metal ion binding
Biological Process
GO:0000103 sulfate assimilation
GO:0006790 sulfur compound metabolic process
GO:0009086 methionine biosynthetic process
GO:0016078 tRNA decay
GO:0042538 hyperosmotic salinity response
GO:0046854 phosphatidylinositol phosphate biosynthetic process
Cellular Component
GO:0005575 cellular_component
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ka1, PDBe:1ka1, PDBj:1ka1
PDBsum1ka1
PubMed12126627
UniProtP32179|MET22_YEAST 3'(2'),5'-bisphosphate nucleotidase (Gene Name=MET22)

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