Structure of PDB 4bjh Chain B Binding Site BS01

Receptor Information
>4bjh Chain B (length=291) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRSLISSLDLTREEVEEILKYAKEFKEGKEETIKASAVLFFSEPSTRTRL
SFEKAARELGIETYLVSGSESSTVKGESFFDTLKTFEGLGFDYVVFRVPF
VFFPYKEIVKSLNLRLVNAGDGTHQHPSQGLIDFFTIKEHFGEVKDLRVL
YVGDIKHSRVFRSGAPLLNMFGAKIGVCGPKTLIPRDVEVFKVDVFDDVD
KGIDWADVVIWLRLQKERQKENYIPSESSYFKQFGLTKERFEKVKLYMHP
GPVNRNVDIDHELVYTEKSLIQEQVKNGIPVRKAIYKFLWT
Ligand information
Ligand IDPAL
InChIInChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t3-/m0/s1
InChIKeyZZKNRXZVGOYGJT-VKHMYHEASA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)C[CH](NC(=O)C[P](O)(O)=O)C(O)=O
CACTVS 3.341OC(=O)C[C@H](NC(=O)C[P](O)(O)=O)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)O)CC(=O)O)CP(=O)(O)O
OpenEye OEToolkits 1.5.0C(C(C(=O)O)NC(=O)CP(=O)(O)O)C(=O)O
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)O)NC(=O)CP(=O)(O)O)C(=O)O
FormulaC6 H10 N O8 P
NameN-(PHOSPHONACETYL)-L-ASPARTIC ACID
ChEMBLCHEMBL504802
DrugBankDB03459
ZINCZINC000001563934
PDB chain4bjh Chain B Residue 292 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4bjh The Mononuclear Metal Center of Type-I Dihydroorotase from Aquifex Aeolicus.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S45 T46 R47 T48 R97 H126 R159 V160 R213 Q215 G251
Binding residue
(residue number reindexed from 1)		S45 T46 R47 T48 R97 H126 R159 V160 R213 Q215 G251
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R47 T48 K75 R97 H126 Q129
Catalytic site (residue number reindexed from 1) R47 T48 K75 R97 H126 Q129
Enzyme Commision number 2.1.3.2: aspartate carbamoyltransferase.
Gene Ontology
Molecular Function
GO:0004070 aspartate carbamoyltransferase activity
GO:0016597 amino acid binding
GO:0016740 transferase activity
GO:0016743 carboxyl- or carbamoyltransferase activity
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0006520 amino acid metabolic process
GO:0044205 'de novo' UMP biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bjh, PDBe:4bjh, PDBj:4bjh
PDBsum4bjh
PubMed24314009
UniProtO66726|PYRB_AQUAE Aspartate carbamoyltransferase catalytic subunit (Gene Name=pyrB)

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