Structure of PDB 4olc Chain A Binding Site BS01

Receptor Information
>4olc Chain A (length=308) Species: 184922 (Giardia lamblia ATCC 50803) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAGKTVVIALGGNAMLQAKEKGDYDTQRKNVEIAASEIYKIHKAGYKVVL
TSGNGPQVGAIKLQNQAAAGVSPEMPLHVCGAMSQGFIGYMMSQAMDNVF
CANNEPANCVTCVTQTLVDPKDQAFTNPTKPVGRFYTEQEAKDLMAANPG
KILREDAGRGWRVVVPSPRPLEIVEYGVIKTLIDNNVLVICTNGGGIPCK
RENKVISGVDAVIDKDLATSLLAKTLNSDYLMILTDVLNACIRKLEEIKL
SEILALEKDGHFAAGSMGPKVRAAIEFTQATGKMSIITSLSTAVDALNGK
CGTRIIKD
Ligand information
Ligand IDDCD
InChIInChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)
InChIKeyLMBWSYZSUOEYSN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04S=C(S)N(CC)CC
CACTVS 3.341CCN(CC)C(S)=S
OpenEye OEToolkits 1.5.0CCN(CC)C(=S)S
FormulaC5 H11 N S2
NameDIETHYLCARBAMODITHIOIC ACID
ChEMBLCHEMBL961
DrugBankDB02520
ZINCZINC000003633221
PDB chain4olc Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4olc Structural Basis for Inactivation of Giardia lamblia Carbamate Kinase by Disulfiram.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D237 L239 S299
Binding residue
(residue number reindexed from 1)		D236 L238 S291
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.19,IC50=0.64uM
Enzymatic activity
Catalytic site (original residue number in PDB) G13 N14 K131 K216 K278
Catalytic site (residue number reindexed from 1) G12 N13 K130 K215 K270
Enzyme Commision number 2.7.2.2: carbamate kinase.
Gene Ontology
Molecular Function
GO:0008804 carbamate kinase activity
GO:0016301 kinase activity
Biological Process
GO:0006525 arginine metabolic process
GO:0016310 phosphorylation
GO:0019546 arginine deiminase pathway
Cellular Component
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:4olc, PDBe:4olc, PDBj:4olc
PDBsum4olc
PubMed24558036
UniProtA8BB85

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