scPDB - 2p3u entry

Protein Data Bank Entry:

PDB ID : 2p3u

Resolution :1.620 Å

Experimental Method : X-ray

Deposition Date : 2007-03-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Coagulation factor X
ID:	FA10_HUMAN
AC:	P00742
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.21.6

Chains:

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

Ligand binding site composition:

B-Factor:	26.572
Number of residues:	37
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.112	256.500

% Hydrophobic	% Polar
32.89	67.11
According to VolSite

Ligand :

HET Code:	663
Formula:	C23H18Cl3N5O3S
Molecular weight:	550.845 g/mol
DrugBank ID:	-
Buried Surface Area:	62.59 %
Polar Surface area:	126.38 Å2

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

Mass center Coordinates

X	Y	Z
7.462	5.37857	21.9689

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
C34	CB	TYR- 99	3.8	0	Hydrophobic	false
C28	CG	TYR- 99	3.61	0	Hydrophobic	false
CL3	CE2	TYR- 99	3.93	0	Hydrophobic	false
CL2	CD	ARG- 143	4.25	0	Hydrophobic	false
CL2	CG	GLU- 146	3.76	0	Hydrophobic	false
C34	CB	PHE- 174	3.93	0	Hydrophobic	false
CL1	CB	ALA- 190	3.75	0	Hydrophobic	false
C5	CB	ALA- 190	3.82	0	Hydrophobic	false
CL2	SG	CYS- 191	4.11	0	Hydrophobic	false
C16	CB	GLN- 192	3.9	0	Hydrophobic	false
CL1	CG1	VAL- 213	3.73	0	Hydrophobic	false
C34	CE2	TRP- 215	3.55	0	Hydrophobic	false
C28	CB	TRP- 215	3.84	0	Hydrophobic	false
CL3	CB	TRP- 215	3.75	0	Hydrophobic	false
O10	N	GLY- 216	3.44	131.21	H-Bond (Protein Donor)	false
S23	CG	GLU- 217	4.14	0	Hydrophobic	false
O21	N	GLY- 218	3.2	161.35	H-Bond (Protein Donor)	false
N7	O	GLY- 218	2.87	138.45	H-Bond (Ligand Donor)	false
C6	SG	CYS- 220	4.2	0	Hydrophobic	false
C16	SG	CYS- 220	3.57	0	Hydrophobic	false
CL1	CZ	TYR- 228	3.53	0	Hydrophobic	false