Structure of PDB 2wyo Chain D Binding Site BS01

Receptor Information
>2wyo Chain D (length=492) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHMVLKLLLELGAERYAEQFAAKCHELGMVMKESAGPGRVPVPVTLQPSM
ISRGEFGTLCCMQPLWNEAVDNTARNFTFLRDALQETAASDVNFTGKLLN
MLQEVYLSGGPFQQLMLGIFRTDYMREGVSTTASRWKNVEINTISCSFAG
LSPLITEFHQHIAAYLQVLQKARGKSWIWGKGNCRLERSVSGDVVPKAIA
DAVRAWVEQQKFASLRASWEQFQLGVLDTAPVVLVVVQENERNTADQYAL
LMRVLEEHRIRFIFRTLQELHLSLKLHSISPEQPPLAVVDGHYPIAVAYF
RSTYVPEDFPTDATWAARLSLERSSAIKCPSIPYHLLTFKKLQQLLCDVD
RVLVPVAFCGDSDKAGLLQRHFVPQYSLNPKEVGEEAVEKVIHDVLQRPD
QYVVMSRIQFHVSTGSLLARGDVVQLERNMCSEVGIFGVILSAAKGSSVG
TNGSSVLFNTFAGYTVRSKPADADDGGVMAGVAALDSLAVVP
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 chain2wyo Chain D Residue 1556 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wyo Structure of Trypanosoma Brucei Glutathione Synthetase; Domain and Loop Alterations in the Catalytic Cycle of a Highly Conserved Enzyme.
Resolution3.15 Å
Binding residue
(original residue number in PDB)		R119 S148 S150 F151 E264 N266 R324 Y327 R530 G540 V541 M542
Binding residue
(residue number reindexed from 1)		R121 S145 S147 F148 E241 N243 R301 Y304 R467 G477 V478 M479
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R119 E143 N145 S150 K363 R530
Catalytic site (residue number reindexed from 1) R121 E140 N142 S147 K340 R467
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:0043295 glutathione binding
GO:0046872 metal ion binding
Biological Process
GO:0006750 glutathione biosynthetic process
Cellular Component
GO:0005730 nucleolus
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:2wyo, PDBe:2wyo, PDBj:2wyo
PDBsum2wyo
PubMed20045436
UniProtQ57UN0

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