Structure of PDB 4bjh Chain A Binding Site BS02

Receptor Information
>4bjh Chain A (length=422) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLKLIVKNGYVIDPSQNLEGEFDILVENGKIKKIDKNILVPEAEIIDAKG
LIVCPGFIDIHVHLRDPGQTYKEDIESGSRCAVAGGFTTIVCMPNTNPPI
DNTTVVNYILQKSKSVGLCRVLPTGTITKGRKGKEIADFYSLKEAGCVAF
TDDGSPVMDSSVMRKALELASQLGVPIMDACEDDKLAYGVINEGEVSALL
GLSSRAPEAEEIQIARDGILAQRTGGHVHIQAVSTKLSLEIIEFFKEKGV
KITCEVNPNHLLFTEREVLNSGANARVNPPLRKKEDRLALIEGVKRGIID
CFATDHAPHQTFEKELVEFAMPGIIGLQTALPSALELYRKGIISLKKLIE
MFTINPARIIGVDLGTLKLGSPADITIFDPNKEWILNEETNLSKSRNTPL
WGKVLKGKVIYTIKDGKMVYKD
Ligand information
Ligand IDDOR
InChIInChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
InChIKeyUFIVEPVSAGBUSI-REOHCLBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@H](NC(=O)NC1=O)C(=O)O
OpenEye OEToolkits 1.5.0C1C(NC(=O)NC1=O)C(=O)O
CACTVS 3.341OC(=O)[CH]1CC(=O)NC(=O)N1
CACTVS 3.341OC(=O)[C@@H]1CC(=O)NC(=O)N1
ACDLabs 10.04O=C(O)C1NC(=O)NC(=O)C1
FormulaC5 H6 N2 O4
Name(4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID;
DIHYDROOROTIC ACID
ChEMBL
DrugBankDB02129
ZINCZINC000003869850
PDB chain4bjh Chain A Residue 425 [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]
PDB4bjh The Mononuclear Metal Center of Type-I Dihydroorotase from Aquifex Aeolicus.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H63 R65 G154 V277 N278 H309 P322 G323
Binding residue
(residue number reindexed from 1)		H63 R65 G154 V277 N278 H309 P322 G323
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H61 H63
Catalytic site (residue number reindexed from 1) H61 H63
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:4bjh, PDBe:4bjh, PDBj:4bjh
PDBsum4bjh
PubMed24314009
UniProtO66990|PYRC_AQUAE Dihydroorotase (Gene Name=pyrC)

[Back to BioLiP]