Structure of PDB 4yiw Chain A Binding Site BS03

Receptor Information
>4yiw Chain A (length=424) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYLFKNGRYMNEEGKIVATDLLVQDGKIAKVAENITADNAEVIDVNGKLI
APGLVDVHVHLREPGGEHKETIETGTLAAAKGGFTTICAMPNTRPVPDCR
EHMEDLQNRIKEKAHVNVLPYGAITVRQAGSEMTDFETLKELGAFAFTDD
GVGVQDASMMLAAMKRAAKLNMAVVAHCEENTLINKGCVHEGKFSEKHGL
NGIPSVCESVHIARDILLAEAADCHYHVCHVSTKGSVRVIRDAKRAGIKV
TAEVTPHHLVLCEDDIPSADPNFKMNPPLRGKEDHEALIEGLLDGTIDMI
ATDHAPHTAEEKAQGIERAPFGITGFETAFPLLYTNLVKKGIITLEQLIQ
FLTEKPADTFGLEAGRLKEGRTADITIIDLEQEEEIDPTTFLSKGKNTPF
AGWKCQGWPVMTIVGGKIAWQKES
Ligand information
Ligand IDNCD
InChIInChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1
InChIKeyHLKXYZVTANABHZ-REOHCLBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)N[C@@H](CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)O)NC(=O)N)C(=O)O
ACDLabs 10.04O=C(O)C(NC(=O)N)CC(=O)O
OpenEye OEToolkits 1.5.0C(C(C(=O)O)NC(=O)N)C(=O)O
CACTVS 3.341NC(=O)N[CH](CC(O)=O)C(O)=O
FormulaC5 H8 N2 O5
NameN-CARBAMOYL-L-ASPARTATE
ChEMBL
DrugBankDB04252
ZINCZINC000000895230
PDB chain4yiw Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4yiw Ca-asp bound X-ray structure and inhibition of Bacillus anthracis dihydroorotase (DHOase).
Resolution2.45 Å
Binding residue
(original residue number in PDB)		R63 M276 N277 D304 F322 G323
Binding residue
(residue number reindexed from 1)		R62 M275 N276 D303 F321 G322
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H59 H61
Catalytic site (residue number reindexed from 1) H58 H60
Enzyme Commision number 3.5.2.3: dihydroorotase.
Gene Ontology
Molecular Function
GO:0004038 allantoinase activity
GO:0004151 dihydroorotase activity
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
GO:0016812 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides
GO:0046872 metal ion binding
Biological Process
GO:0006145 purine nucleobase catabolic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0044205 'de novo' UMP biosynthetic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4yiw, PDBe:4yiw, PDBj:4yiw
PDBsum4yiw
PubMed27499369
UniProtQ81WF0|PYRC_BACAN Dihydroorotase (Gene Name=pyrC)

[Back to BioLiP]