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Receptor Information

>3fzm 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

3GO

InChI

InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1

InChIKey

DKJUQSPQYGQPBH-VBHAUSMQSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3C5C(C(C(O5)COCc6ccc(cc6)C#N)O)O)N
CACTVS 3.341	Nc1ncnc2n([CH]3O[CH](COCc4ccc(cc4)C#N)[CH](O)[CH]3O)c(NCc5ccc6ncccc6c5)nc12
CACTVS 3.341	Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc5ccc6ncccc6c5)nc12
OpenEye OEToolkits 1.5.0	c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@H](O5)COCc6ccc(cc6)C#N)O)O)N
ACDLabs 10.04	N#Cc1ccc(cc1)COCC6OC(n3c(nc2c(ncnc23)N)NCc5cc4cccnc4cc5)C(O)C6O

Formula

C28 H26 N8 O4

Name

4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri le;
5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine

PDB chain

3fzm 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	3fzm Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
Resolution	2.3 Å
Binding residue (original residue number in PDB)	Y15 T37 G202 E268 K271 R272 S275 G339 R342
Binding residue (residue number reindexed from 1)	Y11 T33 G198 E264 K267 R268 S271 G335 R338
Annotation score	1

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:3fzm, PDBe:3fzm, PDBj:3fzm
PDBsum	3fzm
PubMed	19256508
UniProt	P11142\|HSP7C_HUMAN Heat shock cognate 71 kDa protein (Gene Name=HSPA8)

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Structure of PDB 3fzm Chain A Binding Site BS01