scPDB - 1gmc entry

Protein Data Bank Entry:

PDB ID : 1gmc

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 1993-08-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Chymotrypsinogen A
ID:	CTRA_BOVIN
AC:	P00766
Organism:	Bos taurus
Reign:	Eukaryota
TaxID:	9913
EC Number:	3.4.21.1

Chains:

Chain Name:	Percentage of Residues within binding site
F	21 %
G	79 %

Ligand binding site composition:

B-Factor:	4.114
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.418	286.875

% Hydrophobic	% Polar
41.18	58.82
According to VolSite

Ligand :

HET Code:	PRO_GLY_ALA_TYR
Formula:	C19H27N4O5
Molecular weight:	391.441 g/mol
DrugBank ID:	-
Buried Surface Area:	46.11 %
Polar Surface area:	141.2 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	5
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
35.4361	74.8066	90.1939

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
CD2	CB	SER- 190	4.09	0	Hydrophobic	false
CG	CE	MET- 192	4.28	0	Hydrophobic	false
CZ	CE	MET- 192	4.36	0	Hydrophobic	false
CB	CG	MET- 192	4.15	0	Hydrophobic	false
O	N	GLY- 193	2.95	140.97	H-Bond (Protein Donor)	false
O	N	SER- 195	3.05	141.53	H-Bond (Protein Donor)	false
CB	CB	SER- 195	4.38	0	Hydrophobic	false
CB	CG1	VAL- 213	4.06	0	Hydrophobic	false
CD2	CG1	VAL- 213	4.11	0	Hydrophobic	false
N	O	SER- 214	2.85	164.7	H-Bond (Ligand Donor)	false
CB	CB	TRP- 215	4.29	0	Hydrophobic	false
O	N	GLY- 216	3.16	172.53	H-Bond (Protein Donor)	false
OH	O	SER- 217	2.79	143.17	H-Bond (Ligand Donor)	false
CE1	SG	CYS- 220	4.08	0	Hydrophobic	false