Structure of PDB 3kec Chain A

Receptor sequence

>3kecA (length=167) Species: 9606 (Homo sapiens)

YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNF
TRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDD
DETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFM
LPDDDVQGIQSLYGPGD

3D structure

• PDB: 3kec Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis.
• Chain: A
• Resolution: 2.05 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): H222 E223 H226 H232
• Catalytic site (residue number reindexed from 1): H119 E120 H123 H129
• Enzyme Commision number: 3.4.24.-

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	ZN	A	H222 H226 H232	H119 H123 H129
BS02	ZN	A	H172 D174 H187 H200	H69 D71 H84 H97
BS03	CA	A	D179 G180 S182 L184 D202 E205	D76 G77 S79 L81 D99 E102
BS04	CA	A	D162 N194 G196 D198	D59 N91 G93 D95
BS05	CA	A	D128 D203 E205	D25 D100 E102
BS06	3KE	A	K140 N215 F217 L218 V219 H222 L239 F241 P242 I243 Y244 T245 T247 K249 F252	K37 N112 F114 L115 V116 H119 L136 F138 P139 I140 Y141 T142 T144 K146 F149	MOAD: ic50=58nM PDBbind-CN: -logKd/Ki=7.24,IC50=58nM BindingDB: IC50=130nM

Gene Ontology

Molecular Function

• GO:0004222 metalloendopeptidase activity
• GO:0008237 metallopeptidase activity
• GO:0008270 zinc ion binding

Biological Process

• GO:0006508 proteolysis

Cellular Component

• GO:0031012 extracellular matrix

External links

• PDB: RCSB:3kec, PDBe:3kec, PDBj:3kec
• PDBsum: 3kec
• PubMed: 20005097
• UniProt: P45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)