Structure of PDB 1u7w Chain A Binding Site BS01

Receptor Information
>1u7w Chain A (length=202) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VNDLKHLNIMITAGPTREPLDPVRYISDHSSGKMGFAIAAAAARRGANVT
LVSGPVSLPTPPFVKRVDVMTALEMEAAVNASVQQQNIFIGCAAVADYRA
ATVAPEKDELTIKMVKNPDIVAGVAALKDHRPYVVGFAAETNNVEEYARQ
KRIRKNLDLICANDVLHLFWQDGDKVLPLERKELLGQLLLDEIVTRYDEK
NR
Ligand information
Ligand IDCTP
InChIInChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyPCDQPRRSZKQHHS-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
FormulaC9 H16 N3 O14 P3
NameCYTIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL223533
DrugBankDB02431
ZINCZINC000003861746
PDB chain1u7w Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1u7w Structural Basis of CTP-Dependent Peptide Bond Formation in Coenzyme A Biosynthesis Catalyzed by Escherichia coli PPC Synthetase
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G273 A275 V277 D279 D309 I310 V311 F327 K341 K345
Binding residue
(residue number reindexed from 1)		G91 A93 V95 D97 D119 I120 V121 F137 K151 K155
Annotation score4
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:1u7w, PDBe:1u7w, PDBj:1u7w
PDBsum1u7w
PubMed15530362
UniProtP0ABQ0|COABC_ECOLI Coenzyme A biosynthesis bifunctional protein CoaBC (Gene Name=coaBC)

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