Structure of PDB 5ex5 Chain B Binding Site BS02

Receptor Information
>5ex5 Chain B (length=379) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGTVVGIDLGTTYSCVGVFKNGRVEIIANDQGNRITPSYVAFTPEGERLI
GDAAKNQTSNPENTVFDAKRLIGRTWNDPSVQQDIKFLPFKVVEKKTKPY
IQVDIGGGQTKTFAPEEISAMVLTKMKETAEAYLGKKVTHAVVTVPAYFN
DAQRQATKDAGTIAGLNVMRIINEPTAAAIAYGLDKREGEKNILVFDLGG
GTFDVSLLTIDNGVFEVVATNGDTHLGGEDFDQRVMEHFIKLYKKKTGKD
VRKDNRAVQKLRREVEKAKRALSSQHQARIEIESFYEGEDFSETLTRAKF
EELNMDLFRSTMKPVQKVLEDSDLKKSDIDEIVLVGGSTRIPKIQQLVKE
FFNGKEPSRGINPDEAVAYGAAVQAGVLS
Ligand information
Ligand ID7DD
InChIInChI=1S/C11H16N4O10P2/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(17)7(16)6(24-11)3-23-27(21,22)25-26(18,19)20/h1-2,4,6-8,11,16-17H,3H2,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t6-,7-,8-,11-/m1/s1
InChIKeyNCKAOCPROMQFJK-KCGFPETGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cn(c2c1c(ncn2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
OpenEye OEToolkits 2.0.4c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O
CACTVS 3.385Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385Nc1ncnc2n(ccc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC11 H16 N4 O10 P2
Name7-deazaadenosine-5'-diphosphate
ChEMBL
DrugBank
ZINC
PDB chain5ex5 Chain B Residue 503 [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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PDB5ex5 Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		T38 Y39 G226 G227 G255 E293 K296 R297 S300 G363 G364 R367
Binding residue
(residue number reindexed from 1)		T12 Y13 G199 G200 G228 E266 K269 R270 S273 G336 G337 R340
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D34 K96 E201 D224
Catalytic site (residue number reindexed from 1) D8 K69 E174 D197
Enzyme Commision number 3.6.4.10: non-chaperonin molecular chaperone ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0140662 ATP-dependent protein folding chaperone

View graph for
Molecular Function
External links
PDB RCSB:5ex5, PDBe:5ex5, PDBj:5ex5
PDBsum5ex5
PubMed27144892
UniProtP11021|BIP_HUMAN Endoplasmic reticulum chaperone BiP (Gene Name=HSPA5)

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