Structure of PDB 5g1p Chain E Binding Site BS01

Receptor Information
>5g1p Chain E (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSLVGQHILSVQQFTKDQMSHLFNVAHTLRMMVQKERSLDILKGKVMASM
FYEVSTRTSSSFAAAMARLGGAVLSFSEATSSVQKGESLADSVQTMSCYA
DVVVLRHPQPGAVELAAKHCRRPVINAGDGVGEHPTQALLDIFTIREELG
TVNGMTITMVGDLKHGRTVHSLACLLTQYRVSLRYVAPPSMPPTVRAFVA
SRGTKQEEFESIEEALPDTDVLYMTRIQKERFGYEACFGQFILTPHIMTR
AKKKMVVMHPMPRVNEISVESDPRAAYFRQAENGMYIRMALLATVLGRF
Ligand information
Ligand IDCP
InChIInChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)
InChIKeyFFQKYPRQEYGKAF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(=O)(N)OP(=O)(O)O
FormulaC H4 N O5 P
NamePHOSPHORIC ACID MONO(FORMAMIDE)ESTER
ChEMBLCHEMBL369105
DrugBank
ZINCZINC000008383183
PDB chain5g1p Chain E Residue 3226 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5g1p Structure and Functional Characterization of Human Aspartate Transcarbamoylase, the Target of the Anti-Tumoral Drug Pala.
Resolution3.19 Å
Binding residue
(original residue number in PDB)		S1973 R1975 T1976 R2024 Q2055 M2185
Binding residue
(residue number reindexed from 1)		S55 R57 T58 R106 Q137 M261
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=5.20,Kd=6.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) R1975 T1976 K2003 R2024 H2052 Q2055 T2145 P2184 G2210
Catalytic site (residue number reindexed from 1) R57 T58 K85 R106 H134 Q137 T225 P260 G284
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:0004070 aspartate carbamoyltransferase activity
GO:0016597 amino acid binding
GO:0016743 carboxyl- or carbamoyltransferase activity
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006520 amino acid metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5g1p, PDBe:5g1p, PDBj:5g1p
PDBsum5g1p
PubMed27265852
UniProtP27708|PYR1_HUMAN Multifunctional protein CAD (Gene Name=CAD)

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