Structure of PDB 3gdq Chain A Binding Site BS01

Receptor Information
>3gdq Chain A (length=376) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGD
AAKNQVAMNPQNTVFDAKRLIGRKFNDPVVQADMKLWPFQVINEGGKPKV
LVSYKGENKAFYPEEISSMVLTKLKETAEAFLGHPVTNAVITVPAYFNDS
QRQATKDAGVIAGLNVLRIINEPTAAAIAYGLDKGERHVLIFDLGGGTFD
VSILTIDDGIFEVKATAGDTHLGGEDFDNRLVSHFVEEFKRKHKKDISQN
KRAVRRLRTACERAKRTLSSSTQANLEIDSLYEGIDFYTSITRARFEELC
ADLFRGTLEPVEKALRDAKMDKAKIHDIVLVGGSTRIPKVQRLLQDYFNG
RDLNKSINPDEAVAYGAAVQAAILMG
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 chain3gdq Chain A Residue 388 [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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PDB3gdq Crystal structures of the ATPase domains of four human Hsp70 isoforms: HSPA1L/Hsp70-hom, HSPA2/Hsp70-2, HSPA6/Hsp70B', and HSPA5/BiP/GRP78
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T16 Y17 G203 G204 E270 K273 R274 S277 G340 G341 D368
Binding residue
(residue number reindexed from 1)		T11 Y12 G195 G196 E262 K265 R266 S269 G332 G333 D360
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D12 S18 K73 E177 D201
Catalytic site (residue number reindexed from 1) D7 S13 K68 E172 D193
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:3gdq, PDBe:3gdq, PDBj:3gdq
PDBsum3gdq
PubMed20072699
UniProtP34931|HS71L_HUMAN Heat shock 70 kDa protein 1-like (Gene Name=HSPA1L)

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