Structure of PDB 4eht Chain B Binding Site BS02

Receptor Information
>4eht Chain B (length=260) Species: 1496 (Clostridioides difficile) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYTMGLDIGSTASKGVILKNGEDIVASETISSGTGTTGPSRVLEKLYGKT
GLAREDIKKVVVTGYGRMNYSDADKQISELSCHARGVNFIIPETRTIIDI
GGQDAKVLKLDNNGRLLNFLMNDKCAAGTGRFLDVMAKIIEVDVSELGSI
SMNSQNEVSISSTCTVFAESEVISHLSENAKIEDIVAGIHTSVAKRVSSL
VKRIGVQRNVVMVGGVARNSGIVRAMAREINTEIIVPDIPQLTGALGAAL
YAFDEAKESQ
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4eht Chain B Residue 301 [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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PDB4eht On the ATP-Dependent Activation of the Radical Enzyme (R)-2-Hydroxyisocaproyl-CoA Dehydratase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G9 T11 A12 K14 G101 G102 G130 D134 S145 G214 G215 R218 Q241
Binding residue
(residue number reindexed from 1)		G9 T11 A12 K14 G101 G102 G130 D134 S145 G214 G215 R218 Q241
Annotation score4
Enzymatic activity
Enzyme Commision number 3.-.-.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006551 L-leucine metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4eht, PDBe:4eht, PDBj:4eht
PDBsum4eht
PubMed22827463
UniProtQ5U925|HADI_CLODI 2-hydroxyisocaproyl-CoA dehydratase activator (Gene Name=hadI)

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