Structure of PDB 1jki Chain B Binding Site BS01

Receptor Information
>1jki Chain B (length=524) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSVKVVTDKCTYKDNELLTKYSYENAVVTKTASGRFDVTPTVQDYVFKLD
LKKPEKLGIMLIGLGGNNGSTLVASVLANKHNVEFQTKEGVKQPNYFGSM
TQCSTLKLGIDAEGNDVYAPFNSLLPMVSPNDFVVSGWDINNADLYEAMQ
RSQVLEYDLQQRLKAKMSLVKPLPSIYYPDFIAANQDERANNCINLDEKG
NVTTRGKWTHLQRIRRDIQNFKEENALDKVIVLWTANTERYVEVSPGVND
TMENLLQSIKNDHEEIAPSTIFAAASILEGVPYINGSPQNTFVPGLVQLA
EHEGTFIAGDDLKSGQTKLKSVLAQFLVDAGIKPVSIASYNHLGNNDGYN
LSAPKQFRSKEISKSSVIDDIIASNDILYNDKLGKKVDHCIVIKYMKPVG
DSKVAMDEYYSELMLGGHNRISIHNVCEDSLLATPLIIDLLVMTEFCTRV
SYKKVDPVKEDAGKFENFYPVLTFLSYWLKAPLTRPGFHPVNGLNKQRTA
LENFLRLLIGLPSQNELRFEERLL
Ligand information
Ligand IDDG6
InChIInChI=1S/C6H15O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h4-10H,1-3H2,(H2,11,12,13)/t4-,5-,6+/m1/s1
InChIKeyKLPBNGZTTQNYHR-PBXRRBTRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CO)C(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.5.0C(CO)[C@H]([C@@H](C(COP(=O)(O)O)O)O)O
CACTVS 3.341OCC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
CACTVS 3.341OCC[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)CCO
FormulaC6 H15 O8 P
Name2-DEOXY-GLUCITOL-6-PHOSPHATE
ChEMBL
DrugBankDB04516
ZINCZINC000005828787
PDB chain1jki Chain B Residue 640 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jki The crystal structure and mechanism of 1-L-myo-inositol- 1-phosphate synthase
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S323 Q325 T326 D356 L360 K369 K412 K489
Binding residue
(residue number reindexed from 1)		S314 Q316 T317 D347 L351 K360 K403 K480
Annotation score1
Binding affinityMOAD: Ki=6uM
Enzymatic activity
Catalytic site (original residue number in PDB) D320 K369 K412 K489
Catalytic site (residue number reindexed from 1) D311 K360 K403 K480
Enzyme Commision number 5.5.1.4: inositol-3-phosphate synthase.
Gene Ontology
Molecular Function
GO:0004512 inositol-3-phosphate synthase activity
GO:0016853 isomerase activity
Biological Process
GO:0006021 inositol biosynthetic process
GO:0008654 phospholipid biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1jki, PDBe:1jki, PDBj:1jki
PDBsum1jki
PubMed11779862
UniProtP11986|INO1_YEAST Inositol-3-phosphate synthase (Gene Name=INO1)

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