Structure of PDB 2wyo Chain B Binding Site BS01

Receptor Information
>2wyo Chain B (length=488) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMVLKLLLELGAERYAEQFAAKCHELGMVMKESAGPGRVPVPVTLQPSMI
SRGEFGTLCCMQPLWNEAVDNTARNFTFLRDALQETAASDVNFTGKLLNM
LQEVYLSGGPFQQLMLGIFRTDYMREGVRWKNVEINTISCSFAGLSPLIT
EFHQHIAAYLQVLQKARGKEDDDGVENMSWIWGKGNCRLERSVSGDVVPK
AIADAVRAWVEQQKFASLRASWEQLGVLDTAPVVLVVVQENERNTADQYA
LLMRVLEEHRIRFIFRTLQELHLSLKLHSISPEQPPLAVVDGHYPIAVAY
FRSTYVPEDFPTDATWAARLSLERSSAIKCPSIPYHLLTFKKLQQLLCDV
DRVLVPVAFCGDSDKAGLLQRHFVPQYSGEEAVEKVIHDVLQRPDQFYVV
MSRIQFHVSTGSLLARGDVVQLERNMCSEVGIFGVILSAAKGSSVGTNGS
SVLFNTFAGYTVRSKPADADDGGVMAGVAALDSLAVVP
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 B 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 C149 S150 F151 E264 N266 Q270 R324 Y327 R530 G540 V541 M542
Binding residue
(residue number reindexed from 1)		R120 S139 C140 S141 F142 E242 N244 Q248 R302 Y305 R463 G473 V474 M475
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R119 E143 N145 S150 K363 R530
Catalytic site (residue number reindexed from 1) R120 E134 N136 S141 K341 R463
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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