scPDB - 5h86 entry

Protein Data Bank Entry:

PDB ID : 5h86

Resolution :2.080 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:	17.344
Number of residues:	35
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.792	803.250

% Hydrophobic	% Polar
42.86	57.14
According to VolSite

Ligand :

HET Code:	BCO
Formula:	C25H38N7O17P3S
Molecular weight:	833.592 g/mol
DrugBank ID:	-
Buried Surface Area:	53.82 %
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:	22

Mass center Coordinates

X	Y	Z
0.813887	5.06943	10.7235

Binding mode :

What is Poseview ?

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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
C18	CB	GLN- 36	4.12	0	Hydrophobic	false
C18	CD2	LEU- 37	3.7	0	Hydrophobic	false
C21	CD2	LEU- 37	3.62	0	Hydrophobic	false
C25	CE	MET- 40	3.43	0	Hydrophobic	false
C13	SG	CYS- 85	4.46	0	Hydrophobic	false
N7	O	CYS- 85	2.54	158.94	H-Bond (Ligand Donor)	false
O17	N	CYS- 85	3.18	130.69	H-Bond (Protein Donor)	false
C18	CB	ALA- 86	4.05	0	Hydrophobic	false
C13	CG2	VAL- 87	4.17	0	Hydrophobic	false
O15	N	VAL- 87	2.99	166.11	H-Bond (Protein Donor)	false
C10	CG	GLN- 92	4.23	0	Hydrophobic	false
O14	N	VAL- 93	2.89	151.29	H-Bond (Protein Donor)	false
O10	N	GLY- 95	2.77	142.01	H-Bond (Protein Donor)	false
O7	N	GLY- 97	3.46	123.19	H-Bond (Protein Donor)	false
O13	N	GLY- 97	2.98	140.89	H-Bond (Protein Donor)	false
O12	N	THR- 98	2.84	150.12	H-Bond (Protein Donor)	false
O12	OG1	THR- 98	2.71	152.42	H-Bond (Protein Donor)	false
C24	CB	TYR- 119	4.49	0	Hydrophobic	false
N5	O	TYR- 123	2.81	146.5	H-Bond (Ligand Donor)	false
C21	CB	ALA- 124	4.11	0	Hydrophobic	false
C5	CD1	TYR- 127	4.1	0	Hydrophobic	false
C11	CD1	TYR- 127	3.94	0	Hydrophobic	false
C14	CG	TYR- 127	3.8	0	Hydrophobic	false
S1	CE2	PHE- 128	3.98	0	Hydrophobic	false
C4	CD	LYS- 130	3.94	0	Hydrophobic	false
C3	CD	LYS- 130	3.59	0	Hydrophobic	false
C25	CE2	TYR- 151	4.22	0	Hydrophobic	false
O13	O	HOH- 315	2.62	168.57	H-Bond (Protein Donor)	false