scPDB - 4v01 entry

Protein Data Bank Entry:

PDB ID : 4v01

Resolution :2.330 Å

Experimental Method : X-ray

Deposition Date : 2014-09-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Fibroblast growth factor receptor 1 (Fms-related tyrosine kinase 2, Pfeiffer syndrome), isoform CRA_b
ID:	D3DSX2_HUMAN
AC:	D3DSX2
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:	39.133
Number of residues:	43
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.004	708.750

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

Ligand :

HET Code:	0LI
Formula:	C29H29F3N6O
Molecular weight:	534.575 g/mol
DrugBank ID:	DB08901
Buried Surface Area:	67.57 %
Polar Surface area:	68.22 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	3
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
27.958	4.62162	15.8355

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
C11	CG1	VAL- 492	4.18	0	Hydrophobic	false
C3	CG1	VAL- 492	4.1	0	Hydrophobic	false
C11	CB	ALA- 512	4.08	0	Hydrophobic	false
C3	CB	ALA- 512	3.65	0	Hydrophobic	false
C8	CD	LYS- 514	3.96	0	Hydrophobic	false
C11	CB	LYS- 514	3.59	0	Hydrophobic	false
N2	OE2	GLU- 531	2.75	151.16	H-Bond (Ligand Donor)	false
C14	CG	GLU- 531	3.8	0	Hydrophobic	false
C8	CE	MET- 535	3.89	0	Hydrophobic	false
F2	CD1	ILE- 538	3.89	0	Hydrophobic	false
C10	CG2	ILE- 545	4.03	0	Hydrophobic	false
C7	CG1	VAL- 559	4.33	0	Hydrophobic	false
C4	CG2	VAL- 561	3.51	0	Hydrophobic	false
C6	CG2	VAL- 561	3.51	0	Hydrophobic	false
C7	CG1	VAL- 561	3.81	0	Hydrophobic	false
C5	CG2	VAL- 561	3.5	0	Hydrophobic	false
N1	N	ALA- 564	2.99	163.63	H-Bond (Protein Donor)	false
F2	CD2	LEU- 614	3.37	0	Hydrophobic	false
F3	CD1	LEU- 614	3.88	0	Hydrophobic	false
N4	O	ILE- 620	3.25	134.72	H-Bond (Ligand Donor)	false
N4	O	HIS- 621	3.1	131.47	H-Bond (Ligand Donor)	false
C3	CD1	LEU- 630	3.84	0	Hydrophobic	false
F3	CG2	ILE- 639	3.54	0	Hydrophobic	false
O1	N	ASP- 641	2.91	154.81	H-Bond (Protein Donor)	false
F3	CB	ASP- 641	4.47	0	Hydrophobic	false
C17	CB	ASP- 641	3.93	0	Hydrophobic	false
C4	CE1	PHE- 642	3.68	0	Hydrophobic	false