Structure of PDB 4i4l Chain A Binding Site BS01

Receptor Information
>4i4l Chain A (length=299) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALPTPHEIRNHLDDYVIGQEQAKKVLAVAVYNHYKRLRNGDTELGKSNIL
LIGPTGSGKTLLAETLARLLDVPFTMADATTLTAGYVGEDVENIIQKLLQ
KCDYDVQKAQRGIVYIDEIDKISREGVQQALLKLIEGTDTSKILFICGGA
FAGLDKVISHRVETGSASEGELLAQVEPEDLIKFGLIPEFIGRLPVVATL
NELSEEALIQILKEPKNALTKQYQALFNLEGVDLEFRDEALDAIAKKAMA
RKTGARGLRSIVEAALLDTMYDLPSMEDVEKVVIDESVIDGQSEPLLIY
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 chain4i4l Chain A Residue 600 [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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PDB4i4l Nucleotide Binding and Conformational Switching in the Hexameric Ring of a AAA+ Machine.
Resolution3.6981 Å
Binding residue
(original residue number in PDB)		V78 I79 G122 S123 G124 K125 T126 L127 I325
Binding residue
(residue number reindexed from 1)		V16 I17 G56 S57 G58 K59 T60 L61 I211
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0051082 unfolded protein binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006457 protein folding

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Molecular Function
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Biological Process
External links
PDB RCSB:4i4l, PDBe:4i4l, PDBj:4i4l
PDBsum4i4l
PubMed23622246
UniProtP0A6H1|CLPX_ECOLI ATP-dependent Clp protease ATP-binding subunit ClpX (Gene Name=clpX)

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