Structure of PDB 2xwm Chain A Binding Site BS01

Receptor Information
>2xwm Chain A (length=220) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATVAVVPAAGSGERLRAGRPKAFVTLGGTPLLEHALSGLRASGVIDRIVI
AVPPALTDESKLVFGGEDSVIVSGGVDRTESVALALEAAGDAEFVLVHDA
ARALTPPALIARVVAALKEGHSAVVPGLAPADTIKAVDANGAVLGTPERA
GLRAVQTPQGFHADVLRRAYARATAGGVTDDASLVEQLGTPVQIVDGDPL
AFKITTPLDLVLAEAVLAHH
Ligand information
Ligand IDC5P
InChIInChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyIERHLVCPSMICTF-XVFCMESISA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
ACDLabs 10.04O=C1N=C(N)C=CN1C2OC(C(O)C2O)COP(=O)(O)O
FormulaC9 H14 N3 O8 P
NameCYTIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL307679
DrugBankDB03403
ZINCZINC000003861744
PDB chain2xwm Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2xwm Structural and Functional Studies on Mycobacterial Ispd Enzymes
Resolution1.8 Å
Binding residue
(original residue number in PDB)		P8 A9 A10 G11 K22 V77 D78 R79 S82 D100 K204
Binding residue
(residue number reindexed from 1)		P7 A8 A9 G10 K21 V76 D77 R78 S81 D99 K203
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.7.60: 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0016779 nucleotidyltransferase activity
GO:0050518 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase activity
GO:0070567 cytidylyltransferase activity
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0019288 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2xwm, PDBe:2xwm, PDBj:2xwm
PDBsum2xwm
PubMed21543842
UniProtA0R560

[Back to BioLiP]