Structure of PDB 4fe2 Chain B Binding Site BS02

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 IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4fe2 Chain B Residue 302 [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)		Y7 G9 K10 A11 K12 I14 H68 V83 I85 D191
Binding residue
(residue number reindexed from 1)		Y7 G9 K10 A11 K12 I14 H68 V83 I85 D191
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
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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