Structure of PDB 1jkf Chain B Binding Site BS01

Receptor Information
>1jkf Chain B (length=465) 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
EHEGTFIAGDDLKSGQTKLKSVLAQFLVDAGIKPVSIASYNHSKVAMDEY
YSELMLGGHNRISIHNVCEDSLLATPLIIDLLVMTEFCTRVSYKKVDPVK
EDAGKFENFYPVLTFLSYWLKAPLTRPGFHPVNGLNKQRTALENFLRLLI
GLPSQNELRFEERLL
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1jkf Chain B Residue 610 [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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PDB1jkf The crystal structure and mechanism of 1-L-myo-inositol- 1-phosphate synthase
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G72 G74 G75 N76 N77 D148 I149 S184 Q195 D196 E197 T244 A245 N246 T247 S296 D320 L321 K322 S323 A442
Binding residue
(residue number reindexed from 1)		G63 G65 G66 N67 N68 D139 I140 S175 Q186 D187 E188 T235 A236 N237 T238 S287 D311 L312 K313 S314 A374
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D320 K412 K489
Catalytic site (residue number reindexed from 1) D311 K344 K421
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
View graph for
Cellular Component
External links
PDB RCSB:1jkf, PDBe:1jkf, PDBj:1jkf
PDBsum1jkf
PubMed11779862
UniProtP11986|INO1_YEAST Inositol-3-phosphate synthase (Gene Name=INO1)

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