4H5W: HSC70 NBD with betaine

HSC70 NBD with betaine. Determined by X-ray diffraction at 1.94 Å resolution. Released 19 Mar 2014.

Method: X-ray diffraction
Resolution: 1.94 Å
Organism: Homo sapiens
Chains: 2
Atoms: 6,528
Mol. weight: 85.11 kDa
Ligands: MG, PO4, BET
Released: 19 Mar 2014

Explore 4H5W in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4H5W contains 37 α-helices and 39 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	7-10	4	1
β-strand	15-16	2	2
β-strand	17-21	5	1
β-strand	26-28	3	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
α-helix	63-65	3
β-strand	66-67	2	3
α-helix	70-73	4
α-helix	81-87	7
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
α-helix	185-187	3
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	257-276	20
β-strand	279-288	10	6
β-strand	291-298	8	6
α-helix	299-312	14
α-helix	314-324	11
α-helix	328-330	3
β-strand	333-337	5	5
α-helix	339-342	4
α-helix	344-353	10
α-helix	357-359	3
β-strand	360	1	5
α-helix	368-380	13

Chain B: 19 helices, 19 β-strands

Element	Residues	Length	Sheet
α-helix	4-6	3
β-strand	7-11	5	7
β-strand	15-22	8	7
β-strand	25-28	4	7
α-helix	29-30	2
β-strand	38-39	2	7
β-strand	42-44	3	8
β-strand	49-51	3	8
α-helix	53-57	5
α-helix	63-65	3
β-strand	66-67	2	8
α-helix	70-72	3
α-helix	81-87	7
β-strand	93-97	5	9
β-strand	100-107	8	9
β-strand	110-114	5	9
α-helix	116-135	20
β-strand	141-146	6	7
α-helix	152-164	13
β-strand	168-174	7	7
α-helix	175-182	8
β-strand	193-200	8	10
β-strand	205-213	9	10
β-strand	216-225	10	10
α-helix	230-249	20
α-helix	257-274	18
β-strand	279-288	10	11
β-strand	291-298	8	11
α-helix	299-305	7
α-helix	307-312	6
α-helix	314-323	10
α-helix	328-330	3
β-strand	333-337	5	10
α-helix	339-342	4
α-helix	344-353	10
α-helix	357-359	3
β-strand	360	1	10
α-helix	368-381	14

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Heat shock cognate 71 kDa protein	A, B	protein	383	Homo sapiens	P11142 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>4H5W_1 Heat shock cognate 71 kDa protein (chains A, B)
SKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAM
NPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSS
MVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAI
AYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHF
IAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRAR
FEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDFFNGKELNK
SINPDEAVAYGAAVQAAILSGDK

Ligands and cofactors

ID	Name	Formula	Copies
MG	Magnesium ion	Mg	2
PO4	Phosphate ion	O4 P	4
BET	Trimethyl glycine	C5 H12 N O2	2

Water and common crystallization additives (ACT) are not listed.

Primary citation

New crystal structures of HSC-70 ATP binding domain confirm the role of individual binding pockets and suggest a new method of inhibition. Zhang, Z., Cellitti, J., Teriete, P. et al. Biochimie (2015) 108:186-192. DOI 10.1016/j.biochi.2014.11.012 · 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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