Structure of PDB 6hfp Chain A Binding Site BS04

Receptor Information
>6hfp 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
NETTSELRLDSVVQWMEHFETWPSHLPIVAHAEQQTVAAVLMVAQLTQRS
VHICHVARKEEILLIKAAKARGLPVTCEVAPHHLFLSHDDLERLGPGKGE
VRPELGSRQDVEALWENMAVIDCFASDHAPHTLEEKCGSRPPPGFPGLET
MLPLLLTAVSEGRLSLDDLLQRLHHNPRRIFHLPPQEDTYVEVDLEHEWT
IPSHMPFSKAHWTPFEGQKVKGTVRRVVLRGEVAYIDGQVLVPPGYGQDV
RKWPQGAVPQLP
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 chain6hfp Chain A Residue 1905 [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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PDB6hfp Characterization of the catalytic flexible loop in the dihydroorotase domain of the human multi-enzymatic protein CAD.
Resolution1.19823 Å
Binding residue
(original residue number in PDB)		H1473 R1475 H1590 V1660 R1661 A1688 H1690 P1702 G1703
Binding residue
(residue number reindexed from 1)		H14 R16 H131 V201 R202 A229 H231 P243 G244
Annotation score3
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:6hfp, PDBe:6hfp, PDBj:6hfp
PDBsum6hfp
PubMed30315107
UniProtP27708|PYR1_HUMAN Multifunctional protein CAD (Gene Name=CAD)

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