Structure of PDB 6hfs Chain A Binding Site BS04

Receptor Information
>6hfs Chain A (length=362) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLVRLPGLIDVHVHLREPGGTHKEDFASGTAAALAGGITMVCAMPNTRPP
IIDGPALALAQKLAEAGARCDFALFLGASSENAGTLGTVAGSAAGLKLYL
NETYSELRLDSVVQWMEHFETWPSHLPIVAHAEQQTVAAVLMVAQLTQRS
VHICHVARKEEILLIKAAKARGLPVTCEVAPHHLFLSHDDLERLGPGKGE
VRPELGSRQDVEALWENMAVIDCFASDHAPHTLEEKCGSRPPPGFPGLET
MLPLLLTAVSEGRLSLDDLLQRLHHNPRRIFHLPPQEDTYVEVDLEHEWT
IPSHMPFSKAHWTPFEGQKVKGTVRRVVLRGEVAYIDGQVLVPPGYGQDV
RKWPQGAVPQLP
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 chain6hfs Chain A Residue 1905 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hfs Characterization of the catalytic flexible loop in the dihydroorotase domain of the human multi-enzymatic protein CAD.
Resolution1.34905 Å
Binding residue
(original residue number in PDB)		H1473 R1475 K1556 T1562 Y1563 H1590 H1614 V1660 R1661 D1686 A1688 H1690 P1702 G1703
Binding residue
(residue number reindexed from 1)		H14 R16 K97 T103 Y104 H131 H155 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:6hfs, PDBe:6hfs, PDBj:6hfs
PDBsum6hfs
PubMed30315107
UniProtP27708|PYR1_HUMAN Multifunctional protein CAD (Gene Name=CAD)

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