Structure of PDB 4lj8 Chain A Binding Site BS01

Receptor Information
>4lj8 Chain A (length=323) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMEVTEEDIAEIVSRWTGIPVSKLLEGELLRLEEELHKRVVGQDEAIRAV
ADAIRRARAGLKDPNRPIGSFLFLGPTGVGKTELAKTLAATLFDTEEAMI
QIDMTEYMEKHAVSRLIGAPPGGGQLTEAVRRRPYSVILFDEIEKAHPDV
FNILLQILDDGRLTDSHGRTVDFRNTVIILTSNLGSPLILEGLQKGWPYE
RIRDEVFKVLQQHFRPEFLNRLDEIVVFRPLTKEQIRQIVEIQLSYLRAR
LAEKRISLELTEAAKDFLAERGYDPVFGARPLRRVIQRELETPLAQKILA
GEVKEGDRVQVDVGPAGLVFAVP
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 chain4lj8 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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PDB4lj8 Elements in nucleotide sensing and hydrolysis of the AAA+ disaggregation machine ClpB: a structure-based mechanistic dissection of a molecular motor
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V560 V561 G598 V599 G600 K601 T602 I765 Q769 R806
Binding residue
(residue number reindexed from 1)		V40 V41 G78 V79 G80 K81 T82 I239 Q243 R280
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=5.82,Kd=1.5uM
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:4lj8, PDBe:4lj8, PDBj:4lj8
PDBsum4lj8
PubMed24531492
UniProtQ9RA63|CLPB_THET8 Chaperone protein ClpB (Gene Name=clpB)

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