Structure of PDB 8pbq Chain A Binding Site BS01

Receptor Information
>8pbq Chain A (length=354) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLVRLPGLIDVHVHLREPGGTHKEDFASGTAAALAGGITMVCAMPNTRPP
IIDAPALALAQKLAEAGARCDFALFLGASSENAGTLGTVAGSAAGLKLYL
NETFSELRLDSVVQWMEHFETWPSHLPIVAHAEQQTVAAVLMVAQLTQRS
VHICHVARKEEILLIKAAKARGLPVTCEVAPHHLFLSHDDLERLGPGKGE
VRPELGSRQDVEALWENMAVIDCFASDHAPHTLEEKCGSRPPPGFPGLET
MLPLLLTAVSEGRLSLDDLLQRLHHNPRRIFHLPPQEDTYVEVDLEHEWT
IPSHMPFSKAHWTPFEGQKVKGTVRRVVLRGEVAYIDGQVLVPPGYGQDV
QKWP
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 chain8pbq Chain A Residue 1901 [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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PDB8pbq Beyond genetics: Deciphering the impact of missense variants in CAD deficiency.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		H1473 R1475 K1556 T1562 F1563 H1590 V1660 R1661 D1686 A1688 H1690 P1702 G1703
Binding residue
(residue number reindexed from 1)		H14 R16 K97 T103 F104 H131 V201 R202 D227 A229 H231 P243 G244
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.3.2: aspartate carbamoyltransferase.
3.5.1.2: glutaminase.
3.5.2.3: dihydroorotase.
6.3.4.16: carbamoyl-phosphate synthase (ammonia).
6.3.5.5: carbamoyl-phosphate synthase (glutamine-hydrolyzing).
Gene Ontology
Molecular Function
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

View graph for
Molecular Function
External links
PDB RCSB:8pbq, PDBe:8pbq, PDBj:8pbq
PDBsum8pbq
PubMed37540500
UniProtP27708|PYR1_HUMAN Multifunctional protein CAD (Gene Name=CAD)

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