scPDB - 1hov entry

Protein Data Bank Entry:

PDB ID : 1hov

Resolution : Å

Experimental Method : NMR

Deposition Date : 2000-12-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	72 kDa type IV collagenase
ID:	MMP2_HUMAN
AC:	P08253
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.24.24

Chains:

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

Ligand binding site composition:

B-Factor:	0.041
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.312	509.625

% Hydrophobic	% Polar
58.94	41.06
According to VolSite

Ligand :

HET Code:	I52
Formula:	C29H43N4O6S
Molecular weight:	575.740 g/mol
DrugBank ID:	DB01630
Buried Surface Area:	55.25 %
Polar Surface area:	137.85 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	14

Mass center Coordinates

X	Y	Z
5.87218	18.8679	22.5894

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
O21	N	LEU- 83	3.05	157.58	H-Bond (Protein Donor)	false
C20	CD1	LEU- 83	3.63	0	Hydrophobic	false
O21	N	ALA- 84	3.01	147.75	H-Bond (Protein Donor)	false
C23	CB	HIS- 85	4.31	0	Hydrophobic	false
C39	CZ	PHE- 115	4.48	0	Hydrophobic	false
C39	CD2	LEU- 116	3.9	0	Hydrophobic	false
C33	CD1	LEU- 116	4.23	0	Hydrophobic	false
C19	CB	HIS- 120	4.06	0	Hydrophobic	false
DuAr	DuAr	HIS- 120	4	0	Aromatic Face/Face	false
N2	OE2	GLU- 121	2.73	127.6	H-Bond (Ligand Donor)	false
C37	CD1	LEU- 137	4.43	0	Hydrophobic	false
C36	CG	LEU- 137	4.31	0	Hydrophobic	false
C32	CD1	LEU- 137	3.51	0	Hydrophobic	false
C33	CD1	LEU- 137	3.54	0	Hydrophobic	false
C30	CB	ALA- 139	4.45	0	Hydrophobic	false
C10	CB	PRO- 140	4.15	0	Hydrophobic	false
C33	CB	THR- 143	4.38	0	Hydrophobic	false
C31	CB	THR- 143	3.76	0	Hydrophobic	false
C39	CB	THR- 145	4.49	0	Hydrophobic	false
C37	CG2	THR- 145	3.53	0	Hydrophobic	false
C39	CD1	PHE- 148	3.24	0	Hydrophobic	false
C37	CG	ARG- 149	4.21	0	Hydrophobic	false
C38	CD2	LEU- 150	4.45	0	Hydrophobic	false
O26	ZN	ZN- 166	2.13	0	Metal Acceptor	false
O1	ZN	ZN- 166	2.08	0	Metal Acceptor	false