3M3Z: HSC70/BAG1

Crystal structure of HSC70/BAG1 in complex with small molecule inhibitor. Determined by X-ray diffraction at 2.1 Å resolution. Released 26 Jan 2011.

Method: X-ray diffraction
Resolution: 2.1 Å
Organism: Homo sapiens
Chains: 2
Atoms: 4,185
Mol. weight: 55.6 kDa
Ligands: 3F5
Released: 26 Jan 2011

Explore 3M3Z in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3M3Z contains 21 α-helices and 20 β-strands across 2 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 18 helices, 20 β-strands

Element	Residues	Length	Sheet
β-strand	6-10	5	1
β-strand	15-16	2	2
β-strand	17-22	6	1
β-strand	25-28	4	1
α-helix	29-30	2
β-strand	38-39	2	2
β-strand	42-44	3	3
β-strand	49-51	3	3
α-helix	53-57	5
β-strand	66-67	2	3
α-helix	70-72	3
α-helix	81-85	5
α-helix	86-89	4
β-strand	93-97	5	4
β-strand	100-107	8	4
β-strand	110-114	5	4
α-helix	116-135	20
β-strand	141-146	6	1
α-helix	152-164	13
β-strand	168-174	7	1
α-helix	175-182	8
β-strand	193-200	8	5
β-strand	205-213	9	5
β-strand	216-225	10	5
α-helix	230-249	20
α-helix	253-255	3
α-helix	257-273	17
β-strand	279-288	10	6
β-strand	291-298	8	6
α-helix	299-305	7
α-helix	307-312	6
α-helix	314-324	11
α-helix	328-330	3
β-strand	333-337	5	5
α-helix	339-342	4
α-helix	344-351	8
β-strand	360	1	5
α-helix	368-380	13

Chain B: 3 helices, 0 β-strands

Element	Residues	Length
α-helix	153-186	34
α-helix	193-221	29
α-helix	231-256	26

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Heat shock cognate 71 kDa protein	A	protein	381	Homo sapiens	P11142 (AlphaFold model)
BAG family molecular chaperone regulator 1	B	protein	114	Homo sapiens	Q99933 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>3M3Z_1 Heat shock cognate 71 kDa protein (chains A)
YFQGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVA
MNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVS
SMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAA
IAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNH
FIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRA
RFEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDFFNGKELN
KSINPDEAVAYGAAVQAAILS

Sequence of entity 2 (B), FASTA

>3M3Z_2 BAG family molecular chaperone regulator 1 (chains B)
GNSPQEEVELKKLKHLEKSVEKIADQLEELNKELTGIQQGFLPKDLQAEALCKLDRRVKA
TIEQFMKILEEIDTLILPENFKDSRLKRKGLVKKVQAFLAECDTVEQNICQETE

Ligands and cofactors

ID	Name	Formula	Copies
3F5	5'-O-(2-amino-2-oxoethyl)-8-(methylamino)adenosine	C13 H19 N7 O5	1

Primary citation

Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity. Macias, A.T., Williamson, D.S., Allen, N. et al. J Med Chem (2011) 54:4034-4041. DOI 10.1021/jm101625x · PubMed

Other PDB entries of the same protein (UniProt P11142 (AlphaFold model), which also has an AlphaFold model), best resolution first:

5AQM 1.63 Å, Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site…
4H5R 1.64 Å, HSC70 NBD with Na, Cl and glycerol
5AQL 1.69 Å, Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site…
4H5V 1.75 Å, HSC70 NBD with Mg
5AQV 1.75 Å, Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site…
6B1N 1.8 Å, Disrupted hydrogen bond network impairs ATPase activity in an Hsc70 cysteine mutant
3AGY 1.85 Å, Crystal structure of human Hsp40 Hdj1 peptide-binding domain complexed with a C-terminal…
6ZYJ 1.85 Å, Crystal structure of Hsc70 ATPase domain in complex with ADP and calcium
4H5N 1.86 Å, HSC70 NBD with PO4, Na, Cl
5AQF 1.88 Å, Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site…
3LDQ 1.9 Å, Crystal structure of HSC70/BAG1 in complex with small molecule inhibitor
4H5T 1.9 Å, HSC70 NBD with ADP and Mg

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