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Receptor Information

>6cz1 Chain B (length=380) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

VGTVVGIDLGTTYSCVGVFKNGRVEIIANDQGNRITPSYVAFTPEGERLI
GDAAKNQLTSNPENTVFDAKRLIGRTWNDPSVQQDIKFLPFKVVEKKTKP
YIQVDIGGGQTKTFAPEEISAMVLTKMKETAEAYLGKKVTHAVVTVPAYF
NDAQRQATKDAGTIAGLNVMRIINEPTAAAIAYGLDKREGEKNILVFDLG
GGTFDVSLLTDNGVFEVVATNGDTHLGGEDFDQRVMEHFIKLYKKKTGKD
VRKDNRAVQKLRREVEKAKRALSSQHQARIEIESFYEGEDFSETLTRAKF
EELNMDLFRSTMKPVQKVLEDSDLKKSDIDEIVLVGGSTRIPKIQQLVKE
FFNGKEPSRGINPDEAVAYGAAVQAGVLSG

Ligand ID

3FD

InChI

InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1

InChIKey

ZXGGCBQORXDVTE-UMCMBGNQSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1COC[C@@H]2[C@H]([C@H]([C@@H](O2)n3c4c(c(ncn4)N)nc3NCc5ccc(c(c5)Cl)Cl)O)O)C#N
CACTVS 3.341	Nc1ncnc2n([CH]3O[CH](COCc4ccc(cc4)C#N)[CH](O)[CH]3O)c(NCc5ccc(Cl)c(Cl)c5)nc12
OpenEye OEToolkits 1.5.0	c1cc(ccc1COCC2C(C(C(O2)n3c4c(c(ncn4)N)nc3NCc5ccc(c(c5)Cl)Cl)O)O)C#N
CACTVS 3.341	Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc5ccc(Cl)c(Cl)c5)nc12
ACDLabs 10.04	Clc1ccc(cc1Cl)CNc3nc2c(ncnc2n3C4OC(C(O)C4O)COCc5ccc(C#N)cc5)N

Formula

C25 H23 Cl2 N7 O4

Name

4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile

PDB chain

6cz1 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6cz1 Crystallographic selection of adenosine analogs that fit the mold of the active site of human GRP78 and beyond
Resolution	1.68 Å
Binding residue (original residue number in PDB)	Y39 N59 I61 G227 E293 K296 R297 S300 G364 R367 D391
Binding residue (residue number reindexed from 1)	Y13 N33 I35 G201 E266 K269 R270 S273 G337 R340 D364
Annotation score	1
Binding affinity	BindingDB: IC50=800nM,koff=0.09s-1,Kd=8e+1nM

Enzyme Commision number

3.6.4.10: non-chaperonin molecular chaperone ATPase.

	Molecular Function
GO:0005524	ATP binding
GO:0140662	ATP-dependent protein folding chaperone

PDB	RCSB:6cz1, PDBe:6cz1, PDBj:6cz1
PDBsum	6cz1
PubMed
UniProt	P11021\|BIP_HUMAN Endoplasmic reticulum chaperone BiP (Gene Name=HSPA5)

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Structure of PDB 6cz1 Chain B Binding Site BS01