Structure of PDB 1rm0 Chain A Binding Site BS02

Receptor Information
>1rm0 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 IDD6P
InChIInChI=1S/C7H15O7P/c8-3-1-5(9)7(11)6(10)2-4-15(12,13)14/h2,4-11H,1,3H2,(H2,12,13,14)/b4-2+/t5-,6-,7+/m1/s1
InChIKeyCZQSGBWQBMZTMQ-AEVYZNAZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CO)[C@H]([C@@H]([C@@H](\C=C\P(=O)(O)O)O)O)O
CACTVS 3.341OCC[CH](O)[CH](O)[CH](O)C=C[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(CO)C(C(C(C=CP(=O)(O)O)O)O)O
CACTVS 3.341OCC[C@@H](O)[C@H](O)[C@H](O)\C=C\[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)/C=C/C(O)C(O)C(O)CCO
FormulaC7 H15 O7 P
Name(3,4,5,7-TETRAHYDROXY-HEPT-1-ENYL)-PHOSPHONIC ACID;
2-DEOXY-D-GLUCITOL 6-(E)-VINYLHOMOPHOSPHONATE
ChEMBL
DrugBankDB01840
ZINCZINC000005828783
PDB chain1rm0 Chain A Residue 1520 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1rm0 The structure of the 1L-myo-inositol-1-phosphate synthase-NAD+-2-deoxy-D-glucitol 6-(E)-vinylhomophosphonate complex demands a revision of the enzyme mechanism.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		S323 G324 Q325 T326 L352 D356 L360 K369 K373 I402 K412 D438 K489
Binding residue
(residue number reindexed from 1)		S315 G316 Q317 T318 L344 D348 L352 K361 K365 I394 K404 D430 K481
Annotation score1
Binding affinityMOAD: Ki=0.67uM
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1rm0, PDBe:1rm0, PDBj:1rm0
PDBsum1rm0
PubMed14684747
UniProtP11986|INO1_YEAST Inositol-3-phosphate synthase (Gene Name=INO1)

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