Structure of PDB 1u80 Chain A Binding Site BS01

Receptor Information
>1u80 Chain A (length=217) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VNDLKHLNIMITAGPTREPLDPVRYISDHSSGKMGFAIAAAAARRGANVT
LVSGPVSLPTPPFVKRVDVMTALEMEAAVNASVQQQNIFIGCAAVADYRA
ATVAPEKIKKELTIKMVKNPDIVAGVAALKDHRPYVVGFAAETNNVEEYA
RQKRIRKNLDLICANDVSQPTQGFNSDNNALHLFWQDGDKVLPLERKELL
GQLLLDEIVTRYDEKNR
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 chain1u80 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1u80 Structural Basis of CTP-Dependent Peptide Bond Formation in Coenzyme A Biosynthesis Catalyzed by Escherichia coli PPC Synthetase
Resolution2.85 Å
Binding residue
(original residue number in PDB)		A275 V277 P308 D309 I310 V311 G326 F327 K341 K345
Binding residue
(residue number reindexed from 1)		A93 V95 P120 D121 I122 V123 G138 F139 K153 K157
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D210
Catalytic site (residue number reindexed from 1) D28
Enzyme Commision number 4.1.1.36: phosphopantothenoylcysteine decarboxylase.
6.3.2.5: phosphopantothenate--cysteine ligase (CTP).
Gene Ontology
Molecular Function
GO:0004632 phosphopantothenate--cysteine ligase activity
GO:0004633 phosphopantothenoylcysteine decarboxylase activity
GO:0010181 FMN binding
Biological Process
GO:0015937 coenzyme A biosynthetic process
GO:0015941 pantothenate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1u80, PDBe:1u80, PDBj:1u80
PDBsum1u80
PubMed15530362
UniProtP0ABQ0|COABC_ECOLI Coenzyme A biosynthesis bifunctional protein CoaBC (Gene Name=coaBC)

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