Structure of PDB 2fwp Chain A Binding Site BS01

Receptor Information
>2fwp Chain A (length=159) Species: 435 (Acetobacter aceti) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAPVVGIIMGSQSDWETMRHADALLTELEIPHETLIVSANRTPDRLADYA
RTAAERGLNVIIAGAGGAAHLPGMCAAWTRLPVLGVPVESRALKGMDSLL
SIVQMPGGVPVGTLAIGASGAKNAALLAASILALYNPALAARLETWRALQ
TASVPNSPI
Ligand information
Ligand IDICR
InChIInChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-6,8,10,13-14H,1H2,(H,15,16)(H2,17,18,19)/b10-7-/t3-,4-,5-,6-,8-/m1/s1
InChIKeyWYRPDIVLQIXBHB-IUONDULESA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=N[CH](C(O)=O)C2=N
OpenEye OEToolkits 1.5.0[H]/N=C\1/[C@@H](N=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=N[C@@H](C(O)=O)C2=N
OpenEye OEToolkits 1.5.0[H]N=C1C(N=CN1C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O
ACDLabs 10.04O=C(O)C1N=CN(C1=[N@H])C2OC(C(O)C2O)COP(=O)(O)O
FormulaC9 H14 N3 O9 P
Name(4R)-5-IMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-4,5-DIHYDRO-1H-IMIDAZOLE-4-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINC
PDB chain2fwp 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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PDB2fwp Biochemical and Structural Studies of N(5)-Carboxyaminoimidazole Ribonucleotide Mutase from the Acidophilic Bacterium Acetobacter aceti.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		G29 S30 S32 D33 S57 A58 R60 A84 G85 L90
Binding residue
(residue number reindexed from 1)		G10 S11 S13 D14 S38 A39 R41 A65 G66 L71
Annotation score2
Binding affinityMOAD: Kd=0.78uM
Enzymatic activity
Enzyme Commision number 5.4.99.18: 5-(carboxyamino)imidazole ribonucleotide mutase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016853 isomerase activity
GO:0034023 5-(carboxyamino)imidazole ribonucleotide mutase activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2fwp, PDBe:2fwp, PDBj:2fwp
PDBsum2fwp
PubMed16819818
UniProtQ2QJL3

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