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Receptor Information

>4io8 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]

KAAAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIG
DAAKNQVALNPQNTVFDAKRLIGRKFGDPVVQSDMKHWPFQVINDGDKPK
VQVSYKGDTKAFYPEEISSMVLTKMKEIAEAYLGYPVTNAVITVPAYFND
SQRQATKDAGVIAGLNVLRIINEPTAAAIAYGLDRTGKGERNVLIFDLGG
GTFDVSILTIDDGIFEVKATAGDTHLGGEDFDNRLVNHFVEEFKRKHKKD
ISQNKRAVRRLRTACERAKRTLSSSTQASLEIDSLFEGIDFYTSITRARF
EELCSDLFRSTLEPVEKALRDAKLDKAQIHDLVLVGGSTRIPKVQKLLQD
FFNGRDLNKSINPDEAVAYGAAVQAAI

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

4io8 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	4io8 Functional analysis of hsp70 inhibitors.
Resolution	2.58 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)	Y13 T35 G200 E266 K269 R270 S273 G337 R340 D364
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.64,Kd=228nM BindingDB: Kd=3e+2nM,Ki=1.2e+2nM,IC50=500nM

Catalytic site (original residue number in PDB)	D10 K71 E175 D199
Catalytic site (residue number reindexed from 1)	D8 K69 E173 D197
Enzyme Commision number	?

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

PDB	RCSB:4io8, PDBe:4io8, PDBj:4io8
PDBsum	4io8
PubMed	24265689
UniProt	P0DMV8\|HS71A_HUMAN Heat shock 70 kDa protein 1A (Gene Name=HSPA1A)

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Structure of PDB 4io8 Chain A Binding Site BS01