scPDB - 5h84 entry

Protein Data Bank Entry:

PDB ID : 5h84

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2015-12-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Histone acetyltransferase KAT2A
ID:	KAT2A_HUMAN
AC:	Q92830
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.3.1.48

Chains:

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

Ligand binding site composition:

B-Factor:	16.571
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.473	745.875

% Hydrophobic	% Polar
40.27	59.73
According to VolSite

Ligand :

HET Code:	1VU
Formula:	C24H36N7O17P3S
Molecular weight:	819.566 g/mol
DrugBank ID:	DB02912
Buried Surface Area:	54.6 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	21

Mass center Coordinates

X	Y	Z
-1.39558	4.83538	-10.9375

Binding mode :

What is Poseview ?

2D View
3D View

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
C6	CB	GLN- 36	4.11	0	Hydrophobic	false
C6	CD2	LEU- 37	3.67	0	Hydrophobic	false
C3	CD2	LEU- 37	4.15	0	Hydrophobic	false
N	O	CYS- 85	2.65	163.37	H-Bond (Ligand Donor)	false
O	N	CYS- 85	3.31	133.63	H-Bond (Protein Donor)	false
C6	CB	ALA- 86	4.21	0	Hydrophobic	false
C12	CG2	VAL- 87	4.06	0	Hydrophobic	false
O2	N	VAL- 87	3.07	167.8	H-Bond (Protein Donor)	false
C9	CG	GLN- 92	4.29	0	Hydrophobic	false
O6	N	VAL- 93	2.81	160.11	H-Bond (Protein Donor)	false
O9	N	GLY- 95	2.72	141.36	H-Bond (Protein Donor)	false
O7	N	GLY- 97	3.4	122.05	H-Bond (Protein Donor)	false
O5	N	GLY- 97	2.96	144.34	H-Bond (Protein Donor)	false
O8	N	THR- 98	2.93	141.89	H-Bond (Protein Donor)	false
O8	OG1	THR- 98	2.65	152.75	H-Bond (Protein Donor)	false
C	CB	THR- 118	3.71	0	Hydrophobic	false
N4	O	TYR- 123	2.86	156.4	H-Bond (Ligand Donor)	false
C3	CB	ALA- 124	3.57	0	Hydrophobic	false
C14	CD1	TYR- 127	4.1	0	Hydrophobic	false
C11	CG	TYR- 127	3.69	0	Hydrophobic	false
C13	CD1	TYR- 127	3.81	0	Hydrophobic	false
S	CE2	PHE- 128	3.9	0	Hydrophobic	false
C	CZ	PHE- 128	3.33	0	Hydrophobic	false
O16	NZ	LYS- 130	3.44	174.94	H-Bond (Protein Donor)	false
O16	NZ	LYS- 130	3.44	0	Ionic (Protein Cationic)	false
C16	CD	LYS- 130	3.9	0	Hydrophobic	false
C15	CD	LYS- 130	3.22	0	Hydrophobic	false
O5	O	HOH- 316	2.64	178.99	H-Bond (Protein Donor)	false