Structure of PDB 4lj5 Chain A Binding Site BS01

Receptor Information
>4lj5 Chain A (length=320) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEVTEEDIAEIVSRWTGIPVSKLLEKLLRLEEELHKRVVGQDEAIRAVAD
AIRRARAGLKDPNRPIGSFLFLGPTGVGKTELAKTLAATLFDTEEAMIRI
DMTEYMEKHAVSRLIGAPPGGQLTEAVRRRPYSVILFDEIEKAHPDVFNI
LLQILDDGRLTDSHGRTVDFRNTVIILTSNLGSPLILEGLQKGWPYERIR
DEVFKVLQQHFRPEFLNRLDEIVVFRPLTKEQIRQIVEIQLSYLRARLAE
KRISLELTEAAKDFLAERGYDPVFGARPLRRVIQRELETPLAQKILAGEV
KEGDRVQVDVGPAGLVFAVP
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 chain4lj5 Chain A Residue 901 [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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PDB4lj5 Elements in nucleotide sensing and hydrolysis of the AAA+ disaggregation machine ClpB: a structure-based mechanistic dissection of a molecular motor
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R559 V561 T597 G598 V599 G600 K601 T602 I765 Q769 A805
Binding residue
(residue number reindexed from 1)		R37 V39 T75 G76 V77 G78 K79 T80 I236 Q240 A276
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=6.29,Kd=0.51uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:4lj5, PDBe:4lj5, PDBj:4lj5
PDBsum4lj5
PubMed24531492
UniProtQ9RA63|CLPB_THET8 Chaperone protein ClpB (Gene Name=clpB)

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