Structure of PDB 4fcw Chain A Binding Site BS01

Receptor Information
>4fcw Chain A (length=311) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLGEREKLLRLEEELHKRVVGQDEAIRAVADAIRRARAGLKDPNRPIGSF
LFLGPTGVGKTELAKTLAATLFDTEEAMIRIDMTEYMEKHAVSRLIGAPP
GYVGYEEGGQLTEAVRRRPYSVILFDAIEKAHPDVFNILLQMLDDGRLTD
SHGRTVDFRNTVIIMTSNLGSPLILEGLQKGWPYERIRDEVFKVLQQHFR
PEFLNRLDEIVVFRPLTKEQIRQIVEIQMSYLRARLAEKRISLELTEAAK
DFLAERGYDPVFGARPLRRVIQRELETPLAQKILAGEVKEGDRVQVDVGP
AGLVFAVPARV
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 chain4fcw 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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PDB4fcw Structural basis for intersubunit signaling in a protein disaggregating machine.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		V560 V561 T597 G598 V599 G600 K601 T602 E603 I765 A805 R806
Binding residue
(residue number reindexed from 1)		V19 V20 T56 G57 V58 G59 K60 T61 E62 I224 A264 R265
Annotation score5
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:4fcw, PDBe:4fcw, PDBj:4fcw
PDBsum4fcw
PubMed22802670
UniProtQ9RA63|CLPB_THET8 Chaperone protein ClpB (Gene Name=clpB)

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