Structure of PDB 4rv4 Chain B Binding Site BS01

Receptor Information
>4rv4 Chain B (length=211) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQSNAMKKEIASHLLEIGAVFLQPNDPFTWSSGMKSPIYCDNRLTLS
YPKVRQTIAAGLEELIKEHFPTVEVIAGTATAGIAHAAWVSDRMDLPMCY
VRSGNQIEGKAEKGQKVVVVEDLISTGGSAITCVEALREAGCEVLGIVSI
FTYELEAGKEKLEAANVASYSLSDYSALTEVAAEKGIIGQAETKKLQEWR
KNPADEAWITA
Ligand information
Ligand IDPRP
InChIInChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1
InChIKeyPQGCEDQWHSBAJP-TXICZTDVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@H]([C@H](O1)O[P@@](=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)O[P](O)(=O)O[P](O)(O)=O
ACDLabs 10.04O=P(OC1OC(C(O)C1O)COP(=O)(O)O)(O)OP(=O)(O)O
CACTVS 3.341O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(O)=O)O[P@](O)(=O)O[P](O)(O)=O
FormulaC5 H13 O14 P3
Name1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose;
ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID;
1-O-pyrophosphono-5-O-phosphono-alpha-D-ribose;
1-O-pyrophosphono-5-O-phosphono-D-ribose;
1-O-pyrophosphono-5-O-phosphono-ribose
ChEMBL
DrugBankDB01632
ZINCZINC000008215630
PDB chain4rv4 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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PDB4rv4 2.65 Angstrom resolution crystal structure of an orotate phosphoribosyltransferase from Bacillus anthracis str. 'Ames Ancestor' in complex with 5-phospho-alpha-D-ribosyl diphosphate (PRPP)
Resolution2.65 Å
Binding residue
(original residue number in PDB)		R38 A72 T73 A74 E120 L122 S124 T125 G126 S128
Binding residue
(residue number reindexed from 1)		R46 A80 T81 A82 E121 L123 S125 T126 G127 S129
Annotation score5
Enzymatic activity
Enzyme Commision number 2.4.2.10: orotate phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004588 orotate phosphoribosyltransferase activity
GO:0016757 glycosyltransferase activity
Biological Process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0006222 UMP biosynthetic process
GO:0019856 pyrimidine nucleobase biosynthetic process
GO:0044205 'de novo' UMP biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4rv4, PDBe:4rv4, PDBj:4rv4
PDBsum4rv4
PubMed
UniProtQ81WF6|PYRE_BACAN Orotate phosphoribosyltransferase (Gene Name=pyrE)

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