Structure of PDB 1xa8 Chain C Binding Site BS02

Receptor Information
>1xa8 Chain C (length=194) Species: 266 (Paracoccus denitrificans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVDTSGVKIHPAVDNGIKPAQPGFAGGTLHCKCSTNPVRVAVRAQTAHNH
VCGCTKCWKPEGAIFSQVAVVGRDALEVLEGAEKLEIVNAEAPIQRHRCR
DCGVHMYGRIENRDHPFYGLDFVHTELSDEDGWSAPEFAAFVSSIIESGV
DPSRMEAIRARLRELGLEPYDALSPPLMDAIATHIAKRSGALAA
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 chain1xa8 Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xa8 A dynamic zinc redox switch
Resolution2.4 Å
Binding residue
(original residue number in PDB)		C56 T57 K58 P95 I96 R98 F143 E149
Binding residue
(residue number reindexed from 1)		C54 T55 K56 P93 I94 R96 F141 E147
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C54 C56 C59
Catalytic site (residue number reindexed from 1) C52 C54 C57
Enzyme Commision number 4.4.1.22: S-(hydroxymethyl)glutathione synthase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0016846 carbon-sulfur lyase activity
GO:0046872 metal ion binding
GO:0051907 S-(hydroxymethyl)glutathione synthase activity
Biological Process
GO:0046294 formaldehyde catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1xa8, PDBe:1xa8, PDBj:1xa8
PDBsum1xa8
PubMed15548539
UniProtQ51669|GFA_PARDE Glutathione-dependent formaldehyde-activating enzyme (Gene Name=gfa)

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