Structure of PDB 4fe2 Chain B Binding Site BS01

Receptor Information
>4fe2 Chain B (length=235) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSKQLIYSGKAKDIYTTEDENLIISTYKDQATAFNGVKKEQIAGKGVLNN
QISSFIFEKLNVAGVATHFVEKLSDTEQLNKKVKIIPLEVVLRNYTAGSF
SKRFGVDEGIALETPIVEFYYKNDDLDDPFINDEHVKFLQIAGDQQIAYL
KEETRRINELLKVWFAEIGLKLIDFKLEFGFDKDGKIILADEFSPDNCRL
WDADGNHMDKDVFRRGLGELTDVYEIVWEKLQELK
Ligand information
Ligand IDAIR
InChIInChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1
InChIKeyPDACUKOKVHBVHJ-XVFCMESISA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1cncn1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1c(n(cn1)C2C(C(C(O2)COP(=O)(O)O)O)O)N
OpenEye OEToolkits 1.5.0c1c(n(cn1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OCC2OC(n1cncc1N)C(O)C2O
CACTVS 3.341Nc1cncn1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
FormulaC8 H14 N3 O7 P
Name5-AMINOIMIDAZOLE RIBONUCLEOTIDE
ChEMBLCHEMBL1230914
DrugBank
ZINC
PDB chain4fe2 Chain B Residue 301 [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)		R93 S99 D174 K176 D196 N197 C198 R199 R214
Binding residue
(residue number reindexed from 1)		R93 S99 D174 K176 D196 N197 C198 R199 R214
Annotation score3
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

View graph for
Molecular Function
View graph for
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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