Structure of PDB 7krj Chain B Binding Site BS01

Receptor Information

>7krj Chain B (length=627) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESL
TDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSG
TKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWES
SAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFI
GYPITLFVEKEKYIDQEELNKTKPIWTRNPDDITNEEYGEFYKSLTNDWE
DHLAVKHFSVEGQLEFRALLFVPRRAPFDLFENRKKKNNIKLYVRRVFIM
DNCEELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNLVKKCL
ELFTELAEDKENYKKFYEQFSKNIKLGIHEDSQNRKKLSELLRYYTSASG
DEMVSLKDYCTRMKENQKHIYYITGETKDQVANSAFVERLRKHGLEVIYM
IEPIDEYCVQQLKEFEGKTLVSVTKEGLELPEDEEEKKKQEEKKTKFENL
CKIMKDILEKKVEKVVVSNRLVTSPCCIVTSTYGWTANMERIMKAQALRD
NSTMGYMAAKKHLEINPDHSIIETLRQKAEADKNDKSVKDLVILLYETAL
LSSGFSLEDPQTHANRIYRMIKLGLGI

Ligand information

Ligand ID

ATP

InChI

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChIKey

ZKHQWZAMYRWXGA-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O

Formula

C10 H16 N5 O13 P3

Name

ADENOSINE-5'-TRIPHOSPHATE

PDB chain

7krj Chain B Residue 801 [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	7krj Structure of Hsp90-p23-GR reveals the Hsp90 client-remodelling mechanism.
Resolution	2.56 Å
Binding residue (original residue number in PDB)	N51 A55 M98 N106 S113 G114 T115 G132 F134 G135 V136 F138 T184
Binding residue (residue number reindexed from 1)	N37 A41 M84 N92 S99 G100 T101 G118 F120 G121 V122 F124 T170
Annotation score	5

Enzymatic activity

Enzyme Commision number

3.6.4.10: non-chaperonin molecular chaperone ATPase.

Gene Ontology

	Molecular Function
GO:0002134	UTP binding
GO:0002135	CTP binding
GO:0003723	RNA binding
GO:0003729	mRNA binding
GO:0005515	protein binding
GO:0005524	ATP binding
GO:0005525	GTP binding
GO:0016787	hydrolase activity
GO:0016887	ATP hydrolysis activity
GO:0017098	sulfonylurea receptor binding
GO:0019903	protein phosphatase binding
GO:0023026	MHC class II protein complex binding
GO:0030235	nitric-oxide synthase regulator activity
GO:0030911	TPR domain binding
GO:0031625	ubiquitin protein ligase binding
GO:0032564	dATP binding
GO:0042802	identical protein binding
GO:0042803	protein homodimerization activity
GO:0042826	histone deacetylase binding
GO:0044183	protein folding chaperone
GO:0044325	transmembrane transporter binding
GO:0048156	tau protein binding
GO:0051020	GTPase binding
GO:0051022	Rho GDP-dissociation inhibitor binding
GO:0051082	unfolded protein binding
GO:0070182	DNA polymerase binding
GO:0097110	scaffold protein binding
GO:0097718	disordered domain specific binding
GO:0140662	ATP-dependent protein folding chaperone
GO:1990782	protein tyrosine kinase binding

	Biological Process
GO:0001764	neuron migration
GO:0001934	positive regulation of protein phosphorylation
GO:0002218	activation of innate immune response
GO:0002230	positive regulation of defense response to virus by host
GO:0003009	skeletal muscle contraction
GO:0006457	protein folding
GO:0006839	mitochondrial transport
GO:0006986	response to unfolded protein
GO:0007004	telomere maintenance via telomerase
GO:0009408	response to heat
GO:0009409	response to cold
GO:0009410	response to xenobiotic stimulus
GO:0009651	response to salt stress
GO:0010592	positive regulation of lamellipodium assembly
GO:0010659	cardiac muscle cell apoptotic process
GO:0031396	regulation of protein ubiquitination
GO:0032212	positive regulation of telomere maintenance via telomerase
GO:0032273	positive regulation of protein polymerization
GO:0032728	positive regulation of interferon-beta production
GO:0032880	regulation of protein localization
GO:0034605	cellular response to heat
GO:0042026	protein refolding
GO:0042220	response to cocaine
GO:0042307	positive regulation of protein import into nucleus
GO:0042981	regulation of apoptotic process
GO:0043254	regulation of protein-containing complex assembly
GO:0043335	protein unfolding
GO:0043627	response to estrogen
GO:0045040	protein insertion into mitochondrial outer membrane
GO:0045429	positive regulation of nitric oxide biosynthetic process
GO:0045732	positive regulation of protein catabolic process
GO:0045793	positive regulation of cell size
GO:0046677	response to antibiotic
GO:0050821	protein stabilization
GO:0051131	chaperone-mediated protein complex assembly
GO:0060255	regulation of macromolecule metabolic process
GO:0060452	positive regulation of cardiac muscle contraction
GO:0061684	chaperone-mediated autophagy
GO:0098586	cellular response to virus
GO:0099072	regulation of postsynaptic membrane neurotransmitter receptor levels
GO:1902949	positive regulation of tau-protein kinase activity
GO:1905323	telomerase holoenzyme complex assembly

	Cellular Component
GO:0005576	extracellular region
GO:0005634	nucleus
GO:0005654	nucleoplasm
GO:0005737	cytoplasm
GO:0005739	mitochondrion
GO:0005829	cytosol
GO:0005886	plasma membrane
GO:0009986	cell surface
GO:0016020	membrane
GO:0016323	basolateral plasma membrane
GO:0016324	apical plasma membrane
GO:0031526	brush border membrane
GO:0032991	protein-containing complex
GO:0034774	secretory granule lumen
GO:0036126	sperm flagellum
GO:0042470	melanosome
GO:0043025	neuronal cell body
GO:0043202	lysosomal lumen
GO:0043209	myelin sheath
GO:0044294	dendritic growth cone
GO:0044295	axonal growth cone
GO:0048471	perinuclear region of cytoplasm
GO:0062023	collagen-containing extracellular matrix
GO:0070062	extracellular exosome
GO:0071682	endocytic vesicle lumen
GO:0097226	sperm mitochondrial sheath
GO:0097524	sperm plasma membrane
GO:1904813	ficolin-1-rich granule lumen

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Cellular Component

External links

PDB	RCSB:7krj, PDBe:7krj, PDBj:7krj
PDBsum	7krj
PubMed	34937936
UniProt	P07900\|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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