Structure of PDB 7k3z Chain D Binding Site BS01

Receptor Information
>7k3z Chain D (length=562) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKDIIYGNECRNELLKGILTVSDVVKLTLGPRGRNVLLEKEYGSPLIIND
GVTIAKQISLKDRKKNNGVKLMQESTQISNDKAGDGTSSTALMTATITKK
GIEQVNRNHNPIPIQRGIQLASKMIIEKIKSLSTPIKTYKDILNIATIAS
NNDVHMGQIIANAYDKLGKNAAIILDDNADINDKLEFTEGYNFDRGIINP
YLLYNENDYIEYSQVSTLITDQNIDNIQSILPILEIFAKNKQPLCIIADD
FSNEVLQTLIINKLKGAIKVVPIRAPSFGDRRKDYLKDLCIVTNSKYISA
DVGLDLNNLHNQMSSFDNNYLSLLGSANTLIVKKDRTSLITKEEYKKEID
ERINVLKKEYEETTSKYDKEKLNERIAALSGGIAKILIGGNSETEQKERK
FKYEAATNAVKSAIDIGYVPGGGVTYLEIIKSNFIQEIHKKIEEDLQISS
NNDEKKYLELIGNLESEMELQKMGANIVVSSLDVITKQIADNAGVNGDNV
VKIILNSKDKYGFGYDVNTNKFVNMVEKGIIDSTNVIISVIKNSCSIASM
VLTTECMMVDHE
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain7k3z Chain D Residue 702 [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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PDB7k3z Crystal structure of P. falciparum Cpn60 bound to ATP reveals an open dynamic conformation before substrate binding.
Resolution3.69 Å
Binding residue
(original residue number in PDB)		L97 G98 P99 D153 G154 S156 S157 G490 G491 I558 D585 V586 I599 D601
Binding residue
(residue number reindexed from 1)		L29 G30 P31 D85 G86 S88 S89 G421 G422 I489 D516 V517 I530 D532
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D118 T155 S156 A474
Catalytic site (residue number reindexed from 1) D50 T87 S88 A405
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0042026 protein refolding

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7k3z, PDBe:7k3z, PDBj:7k3z
PDBsum7k3z
PubMed33723304
UniProtQ8I0V3

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