scPDB - 1ztq entry

Protein Data Bank Entry:

PDB ID : 1ztq

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2005-05-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Collagenase 3
ID:	MMP13_HUMAN
AC:	P45452
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.24

Chains:

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

Ligand binding site composition:

B-Factor:	12.134
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.986	681.750

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

Ligand :

HET Code:	033
Formula:	C26H23N2O6S
Molecular weight:	491.536 g/mol
DrugBank ID:	-
Buried Surface Area:	58.29 %
Polar Surface area:	136.91 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	4
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
20.6163	69.5367	40.3416

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
C8	CD2	LEU- 159	3.98	0	Hydrophobic	false
C31	CG	LEU- 160	4.36	0	Hydrophobic	false
C32	CD2	LEU- 160	3.7	0	Hydrophobic	false
C30	CD2	LEU- 160	3.3	0	Hydrophobic	false
O40	N	LEU- 160	2.86	158.08	H-Bond (Protein Donor)	false
N38	O	ALA- 161	2.86	146.44	H-Bond (Ligand Donor)	false
O40	N	ALA- 161	3.23	172.32	H-Bond (Protein Donor)	false
C7	CB	HIS- 162	4.47	0	Hydrophobic	false
C32	CG1	VAL- 194	4.38	0	Hydrophobic	false
DuAr	DuAr	HIS- 197	3.76	0	Aromatic Face/Face	false
C22	CB	HIS- 197	3.5	0	Hydrophobic	false
C5	CB	LEU- 214	4.48	0	Hydrophobic	false
C22	CD2	LEU- 214	4.4	0	Hydrophobic	false
N15	O	LEU- 214	3.13	140.07	H-Bond (Ligand Donor)	false
C21	CB	TYR- 219	3.73	0	Hydrophobic	false
C3	CG2	THR- 220	4.19	0	Hydrophobic	false
O17	N	THR- 220	3.07	168.37	H-Bond (Protein Donor)	false
C2	CG2	THR- 222	3.55	0	Hydrophobic	false
C6	CG	PRO- 230	3.5	0	Hydrophobic	false
O50	ZN	ZN- 550	2.14	0	Metal Acceptor	false