Structure of PDB 1p1h Chain C Binding Site BS01

Receptor Information
>1p1h Chain C (length=517) 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
SYKKVDKFENFYPVLTFLSYWLKAPLTRPGFHPVNGLNKQRTALENFLRL
LIGLPSQNELRFEERLL
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 chain1p1h Chain C Residue 670 [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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PDB1p1h Structures of NAD(+)- and NADH-bound 1-l-myo-inositol 1-phosphate synthase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G72 G75 N76 N77 D148 I149 S184 R198 T244 A245 N246 T247 S296 L321 N355 D356 K369 D438 S439
Binding residue
(residue number reindexed from 1)		G63 G66 N67 N68 D139 I140 S175 R189 T235 A236 N237 T238 S287 L312 N346 D347 K360 D429 S430
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D320 K369 K412 K489
Catalytic site (residue number reindexed from 1) D311 K360 K403 K473
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:1p1h, PDBe:1p1h, PDBj:1p1h
PDBsum1p1h
PubMed12832758
UniProtP11986|INO1_YEAST Inositol-3-phosphate synthase (Gene Name=INO1)

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