Structure of PDB 1e19 Chain B Binding Site BS01

Receptor Information
>1e19 Chain B (length=313) Species: 2261 (Pyrococcus furiosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKRVVIALGGNALQQRGQKGSYEEMMDNVRKTARQIAEIIARGYEVVITH
GNGPQVGSLLLHMDAGQATYGIPAQPMDVAGAMSQGWIGYMIQQALKNEL
RKRGMEKKVVTIITQTIVDKNDPAFQNPTKPVGPFYDEETAKRLAREKGW
IVKEDSGRGWRRVVPSPDPKGHVEAETIKKLVERGVIVIASGGGGVPVIL
EDGEIKGVEAVIDKDLAGEKLAEEVNADIFMILTDVNGAALYYGTEKEQW
LREVKVEELRKYYEEGHFKAGSMGPKVLAAIRFIEWGGERAIIAHLEKAV
EALEGKTGTQVLP
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1e19 Chain B Residue 315 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e19 The 1.5-A Resolution Crystal Structure of the Carbamate Kinase-Like Carbamoyl Phosphate Synthetase from the Hyperthermophilic Archaeon Pyrococcus Furiosus, Bound to Adp, Confirms that This Thermoestable Enzyme is a Carbamate Kinase, and Provides Insights Into Substrate Binding and Stability in Carbamate Kinases
Resolution1.5 Å
Binding residue
(original residue number in PDB)		G11 T235 D236 V237 A241 Y244 H268 K270 S273 M274 K277
Binding residue
(residue number reindexed from 1)		G10 T234 D235 V236 A240 Y243 H267 K269 S272 M273 K276
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G11 N12 K131 K215 K277
Catalytic site (residue number reindexed from 1) G10 N11 K130 K214 K276
Enzyme Commision number 2.7.2.2: carbamate kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
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: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:1e19, PDBe:1e19, PDBj:1e19
PDBsum1e19
PubMed10860751
UniProtP95474|CPKA_PYRFU Carbamate kinase (Gene Name=cpkA)

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