scPDB - 4h98 entry

Protein Data Bank Entry:

PDB ID : 4h98

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2012-09-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	Q6FPH0_CANGA
AC:	Q6FPH0
Organism:	Candida glabrata
Reign:	Eukaryota
TaxID:	284593
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	34.116
Number of residues:	38
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.495	793.125

% Hydrophobic	% Polar
68.94	31.06
According to VolSite

Ligand :

HET Code:	14Q
Formula:	C23H22N4O3
Molecular weight:	402.446 g/mol
DrugBank ID:	-
Buried Surface Area:	69.42 %
Polar Surface area:	105.51 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
27.6945	8.82637	36.3424

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
NAI	O	ILE- 9	2.84	152.41	H-Bond (Ligand Donor)	false
CAH	CD1	LEU- 25	4.14	0	Hydrophobic	false
CBA	CG	LEU- 25	3.59	0	Hydrophobic	false
CAP	CD1	LEU- 25	4.2	0	Hydrophobic	false
N3	OE2	GLU- 32	3.31	128.83	H-Bond (Ligand Donor)	false
N3	OE1	GLU- 32	2.94	165.71	H-Bond (Ligand Donor)	false
NAG	OE2	GLU- 32	2.69	166.27	H-Bond (Ligand Donor)	false
CAY	CE	MET- 33	3.67	0	Hydrophobic	false
CAW	CE	MET- 33	3.65	0	Hydrophobic	false
CAY	CB	PHE- 36	3.76	0	Hydrophobic	false
CAH	CG	PHE- 36	4.35	0	Hydrophobic	false
CAJ	CE2	PHE- 36	3.81	0	Hydrophobic	false
CAK	CZ	PHE- 36	4.03	0	Hydrophobic	false
CAN	CG2	THR- 58	3.99	0	Hydrophobic	false
OAZ	OG	SER- 61	3.03	166.14	H-Bond (Protein Donor)	false
CBA	CB	SER- 61	4.49	0	Hydrophobic	false
CAL	CD1	ILE- 62	4.47	0	Hydrophobic	false
CAT	CG2	ILE- 62	3.65	0	Hydrophobic	false
CAP	CG1	ILE- 62	3.76	0	Hydrophobic	false
CBC	CG	PRO- 63	3.79	0	Hydrophobic	false
CAW	CG	PRO- 63	3.69	0	Hydrophobic	false
CBC	CD2	PHE- 66	4.02	0	Hydrophobic	false
CAU	CB	PHE- 66	3.88	0	Hydrophobic	false
CAT	CD2	LEU- 69	4.4	0	Hydrophobic	false
NAI	O	ILE- 121	3.44	121.97	H-Bond (Ligand Donor)	false
CAL	CD1	ILE- 121	4.13	0	Hydrophobic	false
CAL	C5N	NDP- 301	4.04	0	Hydrophobic	false
CBA	C2D	NDP- 301	3.84	0	Hydrophobic	false
CAK	C4N	NDP- 301	3.71	0	Hydrophobic	false