Structure of PDB 1m0w Chain B Binding Site BS02

Receptor Information
>1m0w Chain B (length=479) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPSKDQLNELIQEVNQWAITNGLSMYPPKFEENPSNASVSPVTIYPTPIP
RKCFDEAVQIQPVFNELYARITQDMAQPDSYLHKTTEALALSDSEFTGKL
WSLYLATLKSAQYKKQNFRLGIFRSDYLIDKKKGTEQIKQVEFNTVSVSF
AGLSEKVDRLHSYLNRANKYDPKGPIYNDQNMVISDSGYLLSKALAKAVE
SYKSQQDPIVAFIVQRNERNVFDQKVLELNLLEKFGTKSVRLTFDDVNDK
LFIDDKTGKLFIRDTEQEIAVVYYRTGYTTTDYTSEKDWEARLFLEKSFA
IKAPDLLTQLSGSKKIQQLLTDEGVLGKYISDAEKKSSLLKTFVKIYPLD
DTKLGREGKRLALSEPSKYVLKPQREGNNVYKENIPNFLKGIEERHWDAY
ILMELIEPELNENNIILRDNKSYNEPIISELGIYGCVLFNDEQVLSNEFS
GSLLRSKFNTSNEGGVAAGFGCLDSIILY
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain1m0w Chain B Residue 1504 [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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PDB1m0w Large Conformational Changes in the Catalytic Cycle of Glutathione Synthase
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L1132 E1146 K1324 V1380 K1382 E1386 N1391 Y1393 M1415 L1417 I1418 E1442 K1469
Binding residue
(residue number reindexed from 1)		L128 E142 K314 V370 K372 E376 N379 Y381 M403 L405 I406 E430 K457
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R1128 E1146 N1148 S1153 K1324 K1382 E1386 R1467
Catalytic site (residue number reindexed from 1) R124 E142 N144 S149 K314 K372 E376 R455
Enzyme Commision number 6.3.2.3: glutathione synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004363 glutathione synthase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0042803 protein homodimerization activity
GO:0043295 glutathione binding
GO:0046872 metal ion binding
Biological Process
GO:0006750 glutathione biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1m0w, PDBe:1m0w, PDBj:1m0w
PDBsum1m0w
PubMed12467574
UniProtQ08220|GSHB_YEAST Glutathione synthetase GSH2 (Gene Name=GSH2)

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