Structure of PDB 3l4i Chain A Binding Site BS01

Receptor Information
>3l4i Chain A (length=381) Species: 353152 (Cryptosporidium parvum Iowa II) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPAIGIDLGTTYSCVGVWRNDTVDIVPNDQGNRTTPSYVAFTETERLIGD
AAKNQVARNPENTVFDAKRLIGRKFDDQAVQSDMTHWPFKVVRGPKDKPI
ISVNYLGEKKEFHAEEISAMVLQKMKEISEAYLGRQIKNAVVTVPAYFND
SQRQATKDAGAIAGLNVMRIINEPTAAAIAYGLDKKGTGERNVLIFDLGG
GTFDVSLLTIEDGIFEVKATAGDTHLGGEDFDNRLVEFCVQDFKRKNRGM
DLTTNARALRRLRTQCERAKRTLSSSTQATIELDSLYEGIDYSVAISRAR
FEELCADYFRATLAPVEKVLKDAGMDKRSVHDVVLVGGSTRIPKVQALIQ
EFFNGKEPCKAINPDEAVAYGAAVQAAILNG
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 chain3l4i Chain A Residue 401 [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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PDB3l4i CRYSTAL STRUCTURE OF THE N-TERMINAL DOMAIN OF HSP70 (CGD2_20) FROM Cryptosporidium PARVUM IN COMPLEX WITH ADP and inorganic phosphate
Resolution2.2 Å
Binding residue
(original residue number in PDB)		T28 T29 Y30 G217 G218 E285 K288 R289 S292 G356 S357 R359
Binding residue
(residue number reindexed from 1)		T10 T11 Y12 G199 G200 E267 K270 R271 S274 G338 S339 R341
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D25 K86 E191 D215
Catalytic site (residue number reindexed from 1) D7 K68 E173 D197
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0140662 ATP-dependent protein folding chaperone

View graph for
Molecular Function
External links
PDB RCSB:3l4i, PDBe:3l4i, PDBj:3l4i
PDBsum3l4i
PubMed
UniProtQ5CPP8

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