scPDB - 1gq2 entry

Protein Data Bank Entry:

PDB ID : 1gq2

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2001-11-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	NADP-dependent malic enzyme
ID:	MAOX_COLLI
AC:	P40927
Organism:	Columba livia
Reign:	Eukaryota
TaxID:	8932
EC Number:	1.1.1.40

Chains:

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

Ligand binding site composition:

B-Factor:	16.017
Number of residues:	58
Including
Standard Amino Acids:	55
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	MN

Cavity properties

Ligandability	Volume (Å3)
0.012	509.625

% Hydrophobic	% Polar
35.76	64.24
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	65.24 %
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
13.9403	-19.0226	43.1592

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
O1N	NE	ARG- 165	2.9	127.07	H-Bond (Protein Donor)	false
O1N	NH2	ARG- 165	2.96	127.34	H-Bond (Protein Donor)	false
O1N	CZ	ARG- 165	3.29	0	Ionic (Protein Cationic)	false
O2A	ND2	ASN- 259	2.82	156.45	H-Bond (Protein Donor)	false
C5N	CB	ASP- 279	4.24	0	Hydrophobic	false
C4N	CB	THR- 283	3.52	0	Hydrophobic	false
N1A	NE2	GLN- 310	3.25	123.8	H-Bond (Protein Donor)	false
O3B	N	ALA- 312	3.14	144.4	H-Bond (Protein Donor)	false
O2A	N	GLU- 314	3.28	164.43	H-Bond (Protein Donor)	false
O2N	N	ALA- 315	2.97	170.53	H-Bond (Protein Donor)	false
C5N	CB	ALA- 315	4.29	0	Hydrophobic	false
O2B	N	SER- 346	3.37	151.64	H-Bond (Protein Donor)	false
O3X	N	SER- 346	3.21	142.77	H-Bond (Protein Donor)	false
O3X	OG	SER- 346	2.62	164.73	H-Bond (Protein Donor)	false
O2X	NZ	LYS- 362	2.65	171.34	H-Bond (Protein Donor)	false
O2X	NZ	LYS- 362	2.65	0	Ionic (Protein Cationic)	false
O3X	NZ	LYS- 362	3.57	0	Ionic (Protein Cationic)	false
C1B	CB	ALA- 393	4.01	0	Hydrophobic	false
C3D	CB	ALA- 394	4.14	0	Hydrophobic	false
N7N	O	LEU- 419	3.25	164.02	H-Bond (Ligand Donor)	false
C4D	CB	SER- 420	4.49	0	Hydrophobic	false
O2D	N	ASN- 421	2.83	150.22	H-Bond (Protein Donor)	false
N7N	O	GLY- 465	3.06	146.14	H-Bond (Ligand Donor)	false
O7N	N	ASN- 467	2.88	128.48	H-Bond (Protein Donor)	false
O2N	O	HOH- 2033	3.04	154.98	H-Bond (Protein Donor)	false