Structure of PDB 2hgs Chain A Binding Site BS05

Receptor Information
>2hgs Chain A (length=472) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNWGSLLQDKQQLEELARQAVDRALAEGVLLRTSQEPTSSEVVSYAPFTL
FPSLVPSALLEQAYAVQMDFNLLVDAVSQNAAFLEQTLSSTIKQDDFTAR
LFDIHKQVLKEGIAQTVFLGLNRSDYMFQRSADGSPALKQIEINTISASF
GGLASRTPAVHRHVLSVLSKTKEAGKILSNNPSKGLALGIAKAWELYGSP
NALVLLIAQEKERNIFDQRAIENELLARNIHVIRRTFEDISEKGSLDQDR
RLFVDGQEIAVVYFRDGYMPRQYSLQNWEARLLLERSHAAKCPDIATQLA
GTKKVQQELSRPGMLEMLLPGQPEAVARLRATFAGLYSLDVGEEGDQAIA
EALAAPSRFVLKPQREGGGNNLYGEEMVQALKQLKDSEERASYILMEKIE
PEPFENCLLRPGSPARVVQCISELGIFGVYVRQEKTLVMNKHVGHLLRTK
AIEHADGGVAAGVAVLDNPYPV
Ligand information
Ligand IDGSH
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain2hgs Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hgs Molecular basis of glutathione synthetase deficiency and a rare gene permutation event.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I148 S149 A150 S151 F152 E214 N216 Q220 R267 Y270 R450 V461 A462
Binding residue
(residue number reindexed from 1)		I146 S147 A148 S149 F150 E212 N214 Q218 R265 Y268 R448 V459 A460
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R125 E144 N146 S151 K305 K364 E368 G369 R450
Catalytic site (residue number reindexed from 1) R123 E142 N144 S149 K303 K362 E366 G367 R448
Enzyme Commision number 6.3.2.3: glutathione synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004363 glutathione synthase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0043295 glutathione binding
GO:0046872 metal ion binding
Biological Process
GO:0006520 amino acid metabolic process
GO:0006750 glutathione biosynthetic process
GO:0006979 response to oxidative stress
GO:0007399 nervous system development
GO:0046686 response to cadmium ion
Cellular Component
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2hgs, PDBe:2hgs, PDBj:2hgs
PDBsum2hgs
PubMed10369661
UniProtP48637|GSHB_HUMAN Glutathione synthetase (Gene Name=GSS)

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