Structure of PDB 4fe2 Chain A Binding Site BS03

Receptor Information
>4fe2 Chain A (length=233) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQLIYSGKAKDIYTTEDENLIISTYKDQATAFNGVKKEQIAGKGVLNNQI
SSFIFEKLNVAGVATHFVEKLSDTEQLNKKVKIIPLEVVLRNYTAGSFSK
RFGVDEGIALETPIVEFYYKNDDLDDPFINDEHVKFLQIAGDQQIAYLKE
ETRRINELLKVWFAEIGLKLIDFKLEFGFDKDGKIILADEFSPDNCRLWD
ADGNHMDKDVFRRGLGELTDVYEIVWEKLQELK
Ligand information
Ligand IDASP
InChIInChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChIKeyCKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(C(=O)O)N)C(=O)O
OpenEye OEToolkits 1.7.0C([C@@H](C(=O)O)N)C(=O)O
CACTVS 3.370N[CH](CC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CC(O)=O)C(O)=O
ACDLabs 12.01O=C(O)CC(N)C(=O)O
FormulaC4 H7 N O4
NameASPARTIC ACID
ChEMBLCHEMBL274323
DrugBankDB00128
ZINCZINC000000895032
PDB chain4fe2 Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fe2 Structures of SAICAR synthetase (PurC) from Streptococcus pneumoniae with ADP, Mg(2+), AIR and Asp.
Resolution2.288 Å
Binding residue
(original residue number in PDB)		K10 E89 K176
Binding residue
(residue number reindexed from 1)		K8 E87 K174
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.2.6: phosphoribosylaminoimidazolesuccinocarboxamide synthase.
Gene Ontology
Molecular Function
GO:0004639 phosphoribosylaminoimidazolesuccinocarboxamide synthase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process
GO:0009236 cobalamin biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4fe2, PDBe:4fe2, PDBj:4fe2
PDBsum4fe2
PubMed24598753
UniProtQ07296|PUR7_STRPN Phosphoribosylaminoimidazole-succinocarboxamide synthase (Gene Name=purC)

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