Structure of PDB 1m0w Chain A Binding Site BS02

Receptor Information
>1m0w Chain A (length=481) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSKDQLNELIQEVNQWAITNGLSMYPPKFEENPSNASVSPVTIYPTPIPR
KCFDEAVQIQPVFNELYARITQDMAQPDSYLHKTTEALALSDSEFTGKLW
SLYLATLKSAQYKKQNFRLGIFRSDYLIDKKKGTEQIKQVEFNTVSVSFA
GLSEKVDRLHSYLNRANKYDPKGPIYNDQNMVISDSGYLLSKALAKAVES
YKSQQSDPIVAFIVQRNERNVFDQKVLELNLLEKFGTKSVRLTFDDVNDK
LFIDDKTGKLFIRDTEQEIAVVYYRTGYTTTDYTSEKDWEARLFLEKSFA
IKAPDLLTQLSGSKKIQQLLTDEGVLGKYISDAEKKSSLLKTFVKIYPLD
DTKLGREGKRLALSEPSKYVLKPQREGGGNNVYKENIPNFLKGIEERHWD
AYILMELIEPELNENNIILRDNKSYNEPIISELGIYGCVLFNDEQVLSNE
FSGSLLRSKFNTSNEGGVAAGFGCLDSIILY
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 A Residue 504 [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)		L132 E146 K324 K382 E386 G387 N391 Y393 M415 L417 I418 E442 K469
Binding residue
(residue number reindexed from 1)		L127 E141 K314 K372 E376 G377 N381 Y383 M405 L407 I408 E432 K459
Annotation score3
Enzymatic activity
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

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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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