Structure of PDB 1jki Chain A Binding Site BS01

Receptor Information
>1jki Chain A (length=525) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ITSVKVVTDKCTYKDNELLTKYSYENAVVTKTASGRFDVTPTVQDYVFKL
DLKKPEKLGIMLIGLGGNNGSTLVASVLANKHNVEFQTKEGVKQPNYFGS
MTQCSTLKLGIDAEGNDVYAPFNSLLPMVSPNDFVVSGWDINNADLYEAM
QRSQVLEYDLQQRLKAKMSLVKPLPSIYYPDFIAANQDERANNCINLDEK
GNVTTRGKWTHLQRIRRDIQNFKEENALDKVIVLWTANTERYVEVSPGVN
DTMENLLQSIKNDHEEIAPSTIFAAASILEGVPYINGSPQNTFVPGLVQL
AEHEGTFIAGDDLKSGQTKLKSVLAQFLVDAGIKPVSIASYNHLGNNDGY
NLSAPKQFRSKEISKSSVIDDIIASNDILYNDKLGKKVDHCIVIKYMKPV
GDSKVAMDEYYSELMLGGHNRISIHNVCEDSLLATPLIIDLLVMTEFCTR
VSYKKVDPVKEDAGKFENFYPVLTFLSYWLKAPLTRPGFHPVNGLNKQRT
ALENFLRLLIGLPSQNELRFEERLL
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 A Residue 630 [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)		Q325 D356 L360 K369 K412
Binding residue
(residue number reindexed from 1)		Q317 D348 L352 K361 K404
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) D312 K361 K404 K481
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
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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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