scPDB - 2z95 entry

Protein Data Bank Entry:

PDB ID : 2z95

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2007-09-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	GDP-mannose 4,6-dehydratase
ID:	O67175_AQUAE
AC:	O67175
Organism:	Aquifex aeolicus
Reign:	Bacteria
TaxID:	224324
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	98 %
B	2 %

Ligand binding site composition:

B-Factor:	33.586
Number of residues:	47
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.030	661.500

% Hydrophobic	% Polar
31.12	68.88
According to VolSite

Ligand :

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	62.81 %
Polar Surface area:	404.9 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	5
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
31.7471	2.82071	38.0627

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
O2N	N	ASP- 15	3.27	159.48	H-Bond (Protein Donor)	false
C5D	CB	ASP- 15	4.14	0	Hydrophobic	false
O2X	CZ	ARG- 35	3.69	0	Ionic (Protein Cationic)	false
O2X	NH2	ARG- 35	2.96	159.32	H-Bond (Protein Donor)	false
N6A	OD1	ASP- 60	3.14	141.47	H-Bond (Ligand Donor)	false
N1A	N	LEU- 61	3.02	175.31	H-Bond (Protein Donor)	false
C5D	CB	LEU- 82	3.92	0	Hydrophobic	false
C1B	CB	ALA- 83	4.06	0	Hydrophobic	false
O4B	N	ALA- 84	2.98	160.27	H-Bond (Protein Donor)	false
C3D	CB	ALA- 84	4.06	0	Hydrophobic	false
O1A	OG	SER- 86	2.73	144.29	H-Bond (Protein Donor)	false
C2D	CB	SER- 86	3.93	0	Hydrophobic	false
C4D	CB	ALA- 125	3.77	0	Hydrophobic	false
C5N	CB	THR- 127	3.53	0	Hydrophobic	false
O2D	OH	TYR- 151	2.8	164.57	H-Bond (Protein Donor)	false
O3D	NZ	LYS- 155	2.98	153.18	H-Bond (Protein Donor)	false
C5N	CB	LEU- 178	4.1	0	Hydrophobic	false
O7N	N	HIS- 181	3.14	158.85	H-Bond (Protein Donor)	false