Structure of PDB 4j8f Chain A Binding Site BS01

Receptor Information
>4j8f Chain A (length=551) Species: 9606,10116 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FMAKAAAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTER
LIGDAAKNQVALNPQNTVFDAKRLIGRKFGDPVVQSDMKHWPFQVINDGD
KPKVQVSYKGETKAFYPEEISSMVLTKMKEIAEAYLGYPVTNAVITVPAY
FNDSQRQATKDAGVIAGLNVLRIINEPTAAAIAYGLDRTGKGERNVLIFD
LGGGTFDVSILTIDDGIFEVKATAGDTHLGGEDFDNRLVNHFVEEFKRKH
KKDISQNKRAVRRLRTACERAKRTLSSSTQASLEIDSLFEGIDFYTSITR
ARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDLVLVGGSTRIPKVQKL
LQDFFNGRDLNKSINPDEAVAYGAAVQAAILMGLESDLEIDNEGVIEADT
DAPQEMGDENAEITEAMMDEANEKKGAAIDALNDGELQKAIDLFTDAIKL
NPRLAILYAKRASVFVKLQKPNAAIRDCDRAIEINPDSAQPYKWRGKAHR
LLGHWEEAARDLALACKLDYDEDASAMLREVQPRAQKIAEHRRKYERKRE
E
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 chain4j8f Chain A Residue 601 [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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PDB4j8f Structure and function of Hip, an attenuator of the Hsp70 chaperone cycle.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		T14 Y15 G201 G202 E268 K271 R272 S275 G339 S340 R342
Binding residue
(residue number reindexed from 1)		T15 Y16 G202 G203 E269 K272 R273 S276 G340 S341 R343
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D10 K71 E175 D199
Catalytic site (residue number reindexed from 1) D11 K72 E176 D200
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:4j8f, PDBe:4j8f, PDBj:4j8f
PDBsum4j8f
PubMed23812373
UniProtP0DMV8|HS71A_HUMAN Heat shock 70 kDa protein 1A (Gene Name=HSPA1A);
P50503

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