scPDB - 2giv entry

Protein Data Bank Entry:

PDB ID : 2giv

Resolution :1.940 Å

Experimental Method : X-ray

Deposition Date : 2006-03-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Histone acetyltransferase KAT8
ID:	KAT8_HUMAN
AC:	Q9H7Z6
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:	28.538
Number of residues:	46
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.224	668.250

% Hydrophobic	% Polar
47.47	52.53
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	60.35 %
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:	20

Mass center Coordinates

X	Y	Z
19.4012	15.4482	18.0508

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
C6P	CD2	LEU- 98	3.89	0	Hydrophobic	false
C2P	CD2	LEU- 98	3.7	0	Hydrophobic	false
CH3	CG1	VAL- 141	4.47	0	Hydrophobic	false
CDP	CG1	ILE- 144	4.19	0	Hydrophobic	false
CH3	CG2	ILE- 144	4.48	0	Hydrophobic	false
N4P	O	ILE- 144	2.79	152.41	H-Bond (Ligand Donor)	false
O	N	ILE- 144	3.01	150.08	H-Bond (Protein Donor)	false
C6P	CD1	LEU- 145	3.83	0	Hydrophobic	false
O4A	OG1	THR- 146	3.05	150.41	H-Bond (Protein Donor)	false
O9P	N	THR- 146	2.88	156.39	H-Bond (Protein Donor)	false
CDP	CB	THR- 146	4.37	0	Hydrophobic	false
CAP	CG	GLN- 151	4.48	0	Hydrophobic	false
O5A	N	ARG- 152	2.86	175.29	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 152	3.69	171.43	Pi/Cation	false
O2A	N	GLY- 154	2.79	153.84	H-Bond (Protein Donor)	false
O4A	N	GLY- 156	2.94	138.07	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 157	3.68	0	Ionic (Protein Cationic)	false
C5B	CG	LYS- 157	3.69	0	Hydrophobic	false
O1A	N	LYS- 157	2.76	148.07	H-Bond (Protein Donor)	false
CH3	CB	PRO- 176	4.08	0	Hydrophobic	false
S1P	CD2	LEU- 180	3.79	0	Hydrophobic	false
CH3	CD2	LEU- 180	3.54	0	Hydrophobic	false
O5P	OG	SER- 181	2.75	161.05	H-Bond (Protein Donor)	false
C2P	CB	SER- 181	3.98	0	Hydrophobic	false
CEP	CB	LEU- 183	3.73	0	Hydrophobic	false
C1B	CB	LEU- 186	4.15	0	Hydrophobic	false
CCP	CB	SER- 187	4.2	0	Hydrophobic	false
C5B	CB	SER- 187	3.78	0	Hydrophobic	false
O7A	OG	SER- 190	2.53	150.01	H-Bond (Protein Donor)	false
C4B	CB	SER- 190	4.3	0	Hydrophobic	false
O2B	O	HOH- 660	2.61	179.99	H-Bond (Protein Donor)	false