scPDB - 4h5t entry

Protein Data Bank Entry:

PDB ID : 4h5t

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2012-09-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.490	6.530	6.500	0.040	6.590	3

List of CHEMBLId :

CHEMBL14830

Binding Site :

Uniprot Annotation

Name:	Heat shock cognate 71 kDa protein
ID:	HSP7C_HUMAN
AC:	P11142
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	32.223
Number of residues:	43
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.258	337.500

% Hydrophobic	% Polar
53.00	47.00
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	74.37 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
17.6564	-0.321963	23.6735

Binding mode :

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Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
O1B	N	THR- 14	2.57	151.56	H-Bond (Protein Donor)	false
O1B	OG1	THR- 14	2.95	175.06	H-Bond (Protein Donor)	false
O1B	N	TYR- 15	2.83	168.17	H-Bond (Protein Donor)	false
C5'	CD1	TYR- 15	3.8	0	Hydrophobic	false
C3'	CE1	TYR- 15	4.28	0	Hydrophobic	false
O2B	N	GLY- 202	2.84	155.87	H-Bond (Protein Donor)	false
O3'	NZ	LYS- 271	3.34	131.82	H-Bond (Protein Donor)	false
O2'	NZ	LYS- 271	3.07	142.26	H-Bond (Protein Donor)	false
O3B	MG	MG- 402	2.07	0	Metal Acceptor	false