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Receptor Information

>3fzl Chain A (length=377) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDA
AKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQ
VEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQ
RQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGT
FDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDIS
ENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEE
LNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDFF
NGKELNKSINPDEAVAYGAAVQAAILS

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

3fzl Chain A Residue 401 [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	3fzl Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
Resolution	2.2 Å
Binding residue (original residue number in PDB)	Y15 T37 G202 E268 K271 R272 S275 G339 R342 D366
Binding residue (residue number reindexed from 1)	Y11 T33 G198 E264 K267 R268 S271 G335 R338 D362
Annotation score	1
Binding affinity	BindingDB: IC50=10400nM

Catalytic site (original residue number in PDB)	D10 K71 E175 D199
Catalytic site (residue number reindexed from 1)	D6 K67 E171 D195
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:3fzl, PDBe:3fzl, PDBj:3fzl
PDBsum	3fzl
PubMed	19256508
UniProt	P11142\|HSP7C_HUMAN Heat shock cognate 71 kDa protein (Gene Name=HSPA8)

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Structure of PDB 3fzl Chain A Binding Site BS01