Structure of PDB 5g1n Chain F Binding Site BS01

Receptor Information
>5g1n Chain F (length=306) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLVGQHILSVQQFTKDQMSHLFNVAHTLRMMVQKERSLDILKGKVMASMF
YEVSTRTSSSFAAAMARLGGAVLSFSEATSSVQKGESLADSVQTMSCYAD
VVVLRHPQPGAVELAAKHCRRPVINAGDGVGEHPTQALLDIFTIREELGT
VNGMTITMVGDLKHGRTVHSLACLLTQYRVSLRYVAPPSLRMPPTVRAFV
ASRGTKQEEFESIEEALPDTDVLYMTRIQKERFGSTQEYEACFGQFILTP
HIMTRAKKKMVVMHPMPRVNEISVEVDSDPRAAYFRQAENGMYIRMALLA
TVLGRF
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 chain5g1n Chain E Residue 3226 [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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PDB5g1n Structure and Functional Characterization of Human Aspartate Transcarbamoylase, the Target of the Anti-Tumoral Drug Pala.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S2000 K2003
Binding residue
(residue number reindexed from 1)		S81 K84
Annotation score1
Binding affinityMOAD: Kd=0.017uM
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) R56 T57 K84 R105 H133 Q136 T226 P265 G291
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5g1n, PDBe:5g1n, PDBj:5g1n
PDBsum5g1n
PubMed27265852
UniProtP27708|PYR1_HUMAN Multifunctional protein CAD (Gene Name=CAD)

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