scPDB - 2cy0 entry

Protein Data Bank Entry:

PDB ID : 2cy0

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2005-07-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Shikimate dehydrogenase (NADP(+))
ID:	AROE_THET8
AC:	Q5SJF8
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	26.993
Number of residues:	39
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.952	864.000

% Hydrophobic	% Polar
42.58	57.42
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	55.97 %
Polar Surface area:	405.54 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
30.7053	8.25387	10.9317

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
O3B	N	ALA- 124	3.23	122.27	H-Bond (Protein Donor)	false
C5D	CB	ALA- 127	3.69	0	Hydrophobic	false
C5N	CB	ALA- 127	3.85	0	Hydrophobic	false
O3B	OD1	ASN- 146	2.54	159.41	H-Bond (Ligand Donor)	false
O1X	ND2	ASN- 146	2.89	164.9	H-Bond (Protein Donor)	false
O2X	NE	ARG- 147	3.31	171.14	H-Bond (Protein Donor)	false
O3X	NH2	ARG- 147	3.02	159.61	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 147	3.77	163.49	Pi/Cation	false
O2X	N	THR- 148	3.24	126.22	H-Bond (Protein Donor)	false
O2X	OG1	THR- 148	2.59	149.98	H-Bond (Protein Donor)	false
O1X	CZ	ARG- 151	3.99	0	Ionic (Protein Cationic)	false
O1X	NH1	ARG- 151	2.95	153.88	H-Bond (Protein Donor)	false
C1B	CB	THR- 179	3.71	0	Hydrophobic	false
O1A	NE	ARG- 180	2.76	150.5	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 180	3.6	0	Ionic (Protein Cationic)	false
C3D	CG	ARG- 180	3.76	0	Hydrophobic	false
C4D	CG	ARG- 180	4.07	0	Hydrophobic	false
C3N	CB	LEU- 205	4.05	0	Hydrophobic	false
C5N	CD1	LEU- 205	4.14	0	Hydrophobic	false
N7N	O	LEU- 205	2.99	157.12	H-Bond (Ligand Donor)	false
C3D	CG2	VAL- 206	4.4	0	Hydrophobic	false
N7N	O	GLY- 228	3.11	161.33	H-Bond (Ligand Donor)	false
C3N	SD	MET- 231	4.29	0	Hydrophobic	false
C4N	CE	MET- 231	3.82	0	Hydrophobic	false
O2N	O	HOH- 1546	3.22	147.67	H-Bond (Protein Donor)	false