4A7B

MMP13 IN COMPLEX WITH A NOVEL SELECTIVE NON ZINC BINDING INHIBITOR CMPD22

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004222	molecular_function	metalloendopeptidase activity
A	0006508	biological_process	proteolysis
A	0008237	molecular_function	metallopeptidase activity
A	0008270	molecular_function	zinc ion binding
A	0031012	cellular_component	extracellular matrix
B	0004222	molecular_function	metalloendopeptidase activity
B	0006508	biological_process	proteolysis
B	0008237	molecular_function	metallopeptidase activity
B	0008270	molecular_function	zinc ion binding
B	0031012	cellular_component	extracellular matrix

Functional Information from PDB Data

site_id	AC1
Number of Residues	19
Details	BINDING SITE FOR RESIDUE 3W5 A 1000

Chain	Residue
A	GLY183
A	LEU239
A	PHE241
A	PRO242
A	ILE243
A	TYR244
A	THR245
A	THR247
A	HAE1273
A	HOH2091
A	HOH2117
A	LEU184
A	LEU185
A	ALA186
A	LEU218
A	VAL219
A	HIS222
A	GLU223
A	GLY237

---

site_id	AC2
Number of Residues	9
Details	BINDING SITE FOR RESIDUE HAE A 1273

Chain	Residue
A	ALA186
A	HIS187
A	HIS222
A	GLU223
A	HIS226
A	HIS232
A	3W51000
A	ZN1276
A	HOH2117

---

site_id	AC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL A 1274

Chain	Residue
A	LYS140
A	SER209
A	ASN215
A	PHE217

---

site_id	AC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN A 1276

Chain	Residue
A	HIS222
A	HIS226
A	HIS232
A	HAE1273

---

site_id	AC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA A 1277

Chain	Residue
A	ASP162
A	ASN194
A	GLY196
A	ASP198
A	HOH2048
A	HOH2049

---

site_id	AC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN A 1278

Chain	Residue
A	HIS172
A	ASP174
A	HIS187
A	HIS200

---

site_id	AC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA A 1279

Chain	Residue
A	ASP179
A	GLY180
A	SER182
A	LEU184
A	ASP202
A	GLU205

---

site_id	AC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE NA A 1280

Chain	Residue
A	ASP128
A	ASP203
A	GLU205

---

site_id	AC9
Number of Residues	15
Details	BINDING SITE FOR RESIDUE 3W4 B 1000

Chain	Residue
B	GLY183
B	LEU184
B	LEU185
B	HIS222
B	GLU223
B	GLY237
B	LEU239
B	PHE241
B	PRO242
B	ILE243
B	THR245
B	PHE252
B	HAE1270
B	HOH2072
B	HOH2076

---

site_id	BC1
Number of Residues	7
Details	BINDING SITE FOR RESIDUE HAE B 1270

Chain	Residue
B	ALA186
B	HIS187
B	HIS222
B	GLU223
B	HIS226
B	3W41000
B	ZN1273

---

site_id	BC2
Number of Residues	2
Details	BINDING SITE FOR RESIDUE GOL B 1271

Chain	Residue
B	ALA188
B	PHE189

---

site_id	BC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN B 1273

Chain	Residue
B	HIS222
B	HIS226
B	HIS232
B	HAE1270

---

site_id	BC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN B 1274

Chain	Residue
B	HIS172
B	ASP174
B	HIS187
B	HIS200

---

site_id	BC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA B 1275

Chain	Residue
B	ASP162
B	ASN194
B	GLY196
B	ASP198
B	HOH2047
B	HOH2048

---

site_id	BC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA B 1276

Chain	Residue
B	ASP179
B	GLY180
B	SER182
B	LEU184
B	ASP202
B	GLU205

---

site_id	BC7
Number of Residues	3
Details	BINDING SITE FOR RESIDUE NA B 1277

Chain	Residue
B	ASP128
B	ASP203
B	GLU205

---

Functional Information from PROSITE/UniProt

site_id	PS00142
Number of Residues	10
Details	ZINC_PROTEASE Neutral zinc metallopeptidases, zinc-binding region signature. VAAHEFGHSL

Chain	Residue	Details
A	VAL219-LEU228

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	140
Details	Region: {"description":"Interaction with TIMP2"}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	2
Details	Active site: {"evidences":[{"source":"PubMed","id":"23913860","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	24
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10926524","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"10986126","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"15734645","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"15780611","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17196980","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17623656","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19422229","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20005097","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20726512","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"22689580","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23810497","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23913860","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8969305","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	16
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10926524","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"10986126","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"15734645","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"15780611","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17196980","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17623656","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19422229","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20005097","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20726512","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"22689580","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23810497","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23913860","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	2
Details	Glycosylation: {"description":"N-linked (GlcNAc...) asparagine","evidences":[{"source":"PubMed","id":"8576151","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	2
Details	Glycosylation: {"description":"N-linked (GlcNAc...) asparagine","evidences":[{"evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---