scPDB - 2g1q entry

Protein Data Bank Entry:

PDB ID : 2g1q

Resolution :2.510 Å

Experimental Method : X-ray

Deposition Date : 2006-02-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Kinesin-like protein KIF11
ID:	KIF11_HUMAN
AC:	P52732
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	31.936
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.717	604.125

% Hydrophobic	% Polar
50.28	49.72
According to VolSite

Ligand :

HET Code:	N9H
Formula:	C21H25F2N4O
Molecular weight:	387.446 g/mol
DrugBank ID:	DB08250
Buried Surface Area:	65.78 %
Polar Surface area:	72.34 Å2

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

Mass center Coordinates

X	Y	Z
40.154	15.7144	49.9418

Binding mode :

What is Poseview ?

2D View
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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
C14	CB	GLU- 116	4.12	0	Hydrophobic	false
F40	CB	GLU- 116	3.77	0	Hydrophobic	false
C5	CG	GLU- 116	3.88	0	Hydrophobic	false
N2	OE1	GLU- 116	3.29	0	Ionic (Ligand Cationic)	false
C20	CD	ARG- 119	3.39	0	Hydrophobic	false
C22	CB	TRP- 127	3.72	0	Hydrophobic	false
C20	CB	ALA- 133	3.69	0	Hydrophobic	false
C5	CD1	ILE- 136	3.81	0	Hydrophobic	false
F40	CG2	ILE- 136	3.58	0	Hydrophobic	false
C20	CG	PRO- 137	4.35	0	Hydrophobic	false
C22	CB	PRO- 137	3.58	0	Hydrophobic	false
F41	CD2	LEU- 160	3.78	0	Hydrophobic	false
C3	CB	LEU- 214	4	0	Hydrophobic	false
C4	CD2	LEU- 214	3.77	0	Hydrophobic	false
C4	CD2	LEU- 214	3.77	0	Hydrophobic	false
C23	CD1	LEU- 214	3.84	0	Hydrophobic	false
C9	CG	GLU- 215	3.82	0	Hydrophobic	false
C2	CB	ALA- 218	4.39	0	Hydrophobic	false
C9	CB	ALA- 218	3.51	0	Hydrophobic	false
F41	CG	ARG- 221	4.04	0	Hydrophobic	false