Structure of PDB 1q95 Chain B Binding Site BS01

Receptor Information
>1q95 Chain B (length=310) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANPLYQKHIISINDLSRDDLNLVLATAAKLKANPQPELLKHKVIASCFFE
ASTRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTISVISTYVD
AIVMRHPQEGAARLATEFSGNVPVLNAGDGSNQHPTQTLLDLFTIQETQG
RLDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPQYILD
MLDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDPSEYANVKAQFVLR
ASDLHNAKANMKVLHPLPRVDEIATDVDKTPHAWYFQQAGNGIFARQALL
ALVLNRDLVL
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 chain1q95 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1q95 Aspartate Transcarbamylase (ATCase) of Escherichia coli: A New Crystalline R-State Bound to PALA, or to Product Analogues Citrate and Phosphate
Resolution2.46 Å
Binding residue
(original residue number in PDB)		S80 K84
Binding residue
(residue number reindexed from 1)		S80 K84
Annotation score1
Binding affinityMOAD: Ki=27nM
PDBbind-CN: -logKd/Ki=7.57,Ki=27nM
Enzymatic activity
Catalytic site (original residue number in PDB) R54 T55 K84 R105 H134 Q137 T228 P266 G292
Catalytic site (residue number reindexed from 1) R54 T55 K84 R105 H134 Q137 T228 P266 G292
Enzyme Commision number 2.1.3.2: aspartate carbamoyltransferase.
Gene Ontology
Molecular Function
GO:0004070 aspartate carbamoyltransferase activity
GO:0004088 carbamoyl-phosphate synthase (glutamine-hydrolyzing) activity
GO:0005515 protein binding
GO:0016597 amino acid binding
GO:0016740 transferase activity
GO:0016743 carboxyl- or carbamoyltransferase activity
GO:0042802 identical protein binding
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0006520 amino acid metabolic process
GO:0006541 glutamine metabolic process
GO:0044205 'de novo' UMP biosynthetic process
GO:0070207 protein homotrimerization
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0009347 aspartate carbamoyltransferase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1q95, PDBe:1q95, PDBj:1q95
PDBsum1q95
PubMed15157075
UniProtP0A786|PYRB_ECOLI Aspartate carbamoyltransferase catalytic subunit (Gene Name=pyrB)

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