Structure of PDB 6lt4 Chain E Binding Site BS02

Receptor Information
>6lt4 Chain E (length=623) Species: 373153 (Streptococcus pneumoniae D39) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAKLGRNLTAEAREGKLDPVIGRNKEIQEASEILSRRTKNNPVLVGDAGV
GKTAVVEGLAQAIVNGDVPAAIKNKEIVSIDISGLEAGTQYRGSFEENVQ
NLVNEVKEAGNIILFFDAIHQILGAGSTGGDSGSKGLADILKPALSRGEL
TVIGATTQDEYRNTILKNAALARRFNEVKVNAPSAENTFKILQGIRDLYQ
QHHNVILPDEVLKAAVDYSVQYIPQRSLPDKAIDLVDVTAAHLAAQHPVT
DVHAVEREIETEKDKQEKAVEAEDFEAALNYKTRIAELERKIENHTEDMK
VTASVNDVAESVERMTGIPVSQMGASDIERLKDMAHRLQDKVIGQDKAVE
VVARAICRNRAGFDEGNRPIGNFLFVGSTGVGKTELAKQLALDMFGTQDA
IIRLDMSEYSDRTAVSKLIGTTAGYVGYDDNSNTLTERVRRNPYSIILLD
AIEKADPQVITLLLQVLDDGRLTDGQGNTVNFKNTVIIATSNAGFGYEAN
LTEDADKPELMDRLKPFFRPEFLNRFNAVIEFSHLTKEDLSKIVDLMLAE
VNQTLAKKDIDLVVSQAAKDYITEEGYDEVMGVRPLRRVVEQEIRDKVTD
FHLDHLDAKHLEADMEDGVLVIR
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain6lt4 Chain E Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lt4 ClpL is a functionally active tetradecameric AAA+ chaperone, distinct from hexameric/dodecameric ones.
Resolution4.5 Å
Binding residue
(original residue number in PDB)		I418 Q420 T454 V456 G457 K458 T459 E460 V658
Binding residue
(residue number reindexed from 1)		I343 Q345 T379 V381 G382 K383 T384 E385 V583
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008233 peptidase activity
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0006508 proteolysis
GO:0034605 cellular response to heat
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6lt4, PDBe:6lt4, PDBj:6lt4
PDBsum6lt4
PubMed32910525
UniProtA0A0H2ZMB9

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