Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

2W0D

Does a Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases.

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
C	0004222	molecular_function	metalloendopeptidase activity
C	0006508	biological_process	proteolysis
C	0008237	molecular_function	metallopeptidase activity
C	0008270	molecular_function	zinc ion binding
C	0031012	cellular_component	extracellular matrix
D	0004222	molecular_function	metalloendopeptidase activity
D	0006508	biological_process	proteolysis
D	0008237	molecular_function	metallopeptidase activity
D	0008270	molecular_function	zinc ion binding
D	0031012	cellular_component	extracellular matrix

Functional Information from PDB Data

site_id	AC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN A 1264

Chain	Residue
A	HIS218
A	HIS222
A	HIS228
A	CGS1273

site_id	AC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN A 1265

Chain	Residue
A	HIS168
A	ASP170
A	HIS183
A	HIS196

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA A 1266

Chain	Residue
A	GLY176
A	GLY178
A	ILE180
A	ASP198
A	GLU201
A	ASP175

site_id	AC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE CA A 1267

Chain	Residue
A	ASP124
A	GLU199
A	GLU201
A	HOH2024
A	HOH2132

site_id	AC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA A 1268

Chain	Residue
A	ASP158
A	GLY190
A	GLY192
A	ASP194
A	HOH2059
A	HOH2116

site_id	AC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN B 1264

Chain	Residue
B	HIS218
B	HIS222
B	HIS228
B	CGS1269

site_id	AC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN B 1265

Chain	Residue
B	HIS168
B	ASP170
B	HIS183
B	HIS196

site_id	AC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA B 1266

Chain	Residue
B	ASP175
B	GLY176
B	GLY178
B	ILE180
B	ASP198
B	GLU201

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE CA B 1267

Chain	Residue
B	ASP124
B	GLU199
B	GLU201
B	HOH2111
B	HOH2116

site_id	BC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA B 1268

Chain	Residue
B	ASP158
B	GLY190
B	GLY192
B	ASP194
B	HOH2053
B	HOH2099

site_id	BC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN C 1264

Chain	Residue
C	HIS218
C	HIS222
C	HIS228
C	CGS1273

site_id	BC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN C 1265

Chain	Residue
C	HIS168
C	ASP170
C	HIS183
C	HIS196

site_id	BC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA C 1266

Chain	Residue
C	ASP175
C	GLY176
C	GLY178
C	ILE180
C	ASP198
C	GLU201

site_id	BC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE CA C 1267

Chain	Residue
C	ASP124
C	GLU199
C	GLU201
C	HOH2052
C	HOH2089

site_id	BC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA C 1268

Chain	Residue
C	ASP158
C	GLY190
C	GLY192
C	ASP194
C	HOH2046
C	HOH2078

site_id	BC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN D 1264

Chain	Residue
D	HIS218
D	HIS222
D	HIS228
D	CGS1273

site_id	BC8
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN D 1265

Chain	Residue
D	HIS168
D	ASP170
D	HIS183
D	HIS196

site_id	BC9
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA D 1266

Chain	Residue
D	ASP175
D	GLY176
D	GLY178
D	ILE180
D	ASP198
D	GLU201

site_id	CC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE CA D 1267

Chain	Residue
D	ASP124
D	GLU199
D	GLU201
D	HOH2108
D	HOH2112

site_id	CC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA D 1268

Chain	Residue
D	HOH2094
D	ASP158
D	GLY190
D	GLY192
D	ASP194
D	HOH2066

site_id	CC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN A 1269

Chain	Residue
A	HIS172
A	ACT1270
A	ACT1271
D	HIS172

site_id	CC4
Number of Residues	10
Details	BINDING SITE FOR RESIDUE ACT A 1270

Chain	Residue
A	ASP170
A	PHE171
A	HIS172
A	PHE185
A	ILE191
A	ZN1269
A	ACT1271
D	HIS172
D	PHE185
D	HOH2075

site_id	CC5
Number of Residues	3
Details	BINDING SITE FOR RESIDUE ZN C 1269

Chain	Residue
C	HIS172
C	ACT1270
C	ACT1272

site_id	CC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ACT C 1270

Chain	Residue
C	HIS172
C	PHE185
C	ZN1269
C	ACT1272
C	HOH2061

site_id	CC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE CL D 1269

Chain	Residue
D	THR204
D	HIS206
D	SER207
D	GLY208

site_id	CC8
Number of Residues	2
Details	BINDING SITE FOR RESIDUE CL C 1271

Chain	Residue
C	GLY169
C	PHE171

site_id	CC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE NA D 1270

Chain	Residue
D	ALA234
D	VAL235
D	PHE237
D	THR239
D	HOH2143

site_id	DC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE ACT A 1271

Chain	Residue
A	HIS172
A	ZN1269
A	ACT1270
A	HOH2193
A	HOH2194
D	HIS172

site_id	DC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE ACT D 1271

Chain	Residue
D	ALA167
D	GLY169
D	ASP170
D	PHE171
D	HOH2073
D	HOH2167

site_id	DC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ACT D 1272

Chain	Residue
B	ARG256
D	ARG110
D	HOH2009
D	HOH2168
D	HOH2169

site_id	DC4
Number of Residues	2
Details	BINDING SITE FOR RESIDUE ACT A 1272

Chain	Residue
A	HIS172
A	HIS183

site_id	DC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ACT C 1272

Chain	Residue
C	HIS172
C	ZN1269
C	ACT1270
C	HOH2141

site_id	DC6
Number of Residues	15
Details	BINDING SITE FOR RESIDUE CGS A 1273

Chain	Residue
A	ILE180
A	LEU181
A	ALA182
A	HIS218
A	HIS222
A	HIS228
A	PRO238
A	TYR240
A	ZN1264
A	HOH2195
A	HOH2196
A	HOH2197
C	GLY179
C	ILE180
C	CGS1273

site_id	DC7
Number of Residues	11
Details	BINDING SITE FOR RESIDUE CGS B 1269

Chain	Residue
B	ILE180
B	LEU181
B	ALA182
B	HIS218
B	HIS222
B	HIS228
B	PRO238
B	ZN1264
B	HOH2168
B	HOH2169
B	HOH2170

site_id	DC8
Number of Residues	15
Details	BINDING SITE FOR RESIDUE CGS C 1273

Chain	Residue
A	GLY179
A	ILE180
A	CGS1273
C	ILE180
C	LEU181
C	ALA182
C	HIS218
C	HIS222
C	HIS228
C	PRO238
C	TYR240
C	ZN1264
C	HOH2143
C	HOH2144
C	HOH2145

site_id	DC9
Number of Residues	11
Details	BINDING SITE FOR RESIDUE CGS D 1273

Chain	Residue
D	ILE180
D	LEU181
D	ALA182
D	HIS218
D	HIS222
D	HIS228
D	PRO238
D	TYR240
D	ZN1264
D	HOH2170
D	HOH2171

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	ACT_SITE:

Chain	Residue	Details
A	ALA219
B	ALA219
C	ALA219
D	ALA219

site_id	SWS_FT_FI2
Number of Residues	76
Details	BINDING:

Chain	Residue	Details
A	ASP124
A	GLY190
A	GLY192
A	ASP194
A	HIS196
A	ASP198
A	GLU199
A	GLU201
A	HIS218
A	HIS222
A	HIS228
A	ASP158
B	ASP124
B	ASP158
B	HIS168
B	ASP170
B	ASP175
B	GLY176
B	GLY178
B	ILE180
B	HIS183
B	GLY190
A	HIS168
B	GLY192
B	ASP194
B	HIS196
B	ASP198
B	GLU199
B	GLU201
B	HIS218
B	HIS222
B	HIS228
C	ASP124
A	ASP170
C	ASP158
C	HIS168
C	ASP170
C	ASP175
C	GLY176
C	GLY178
C	ILE180
C	HIS183
C	GLY190
C	GLY192
A	ASP175
C	ASP194
C	HIS196
C	ASP198
C	GLU199
C	GLU201
C	HIS218
C	HIS222
C	HIS228
D	ASP124
D	ASP158
A	GLY176
D	HIS168
D	ASP170
D	ASP175
D	GLY176
D	GLY178
D	ILE180
D	HIS183
D	GLY190
D	GLY192
D	ASP194
A	GLY178
D	HIS196
D	ASP198
D	GLU199
D	GLU201
D	HIS218
D	HIS222
D	HIS228
A	ILE180
A	HIS183

Catalytic Information from CSA

site_id	CSA1
Number of Residues	2
Details	Annotated By Reference To The Literature 1hfs

Chain	Residue	Details
A	MET236
A	ALA219

site_id	CSA2
Number of Residues	2
Details	Annotated By Reference To The Literature 1hfs

Chain	Residue	Details
B	MET236
B	ALA219

site_id	CSA3
Number of Residues	2
Details	Annotated By Reference To The Literature 1hfs

Chain	Residue	Details
C	MET236
C	ALA219

site_id	CSA4
Number of Residues	2
Details	Annotated By Reference To The Literature 1hfs

Chain	Residue	Details
D	MET236
D	ALA219

site_id	CSA5
Number of Residues	1
Details	Annotated By Reference To The Literature 1hfs

Chain	Residue	Details
A	ALA219

site_id	CSA6
Number of Residues	1
Details	Annotated By Reference To The Literature 1hfs

Chain	Residue	Details
B	ALA219

site_id	CSA7
Number of Residues	1
Details	Annotated By Reference To The Literature 1hfs

Chain	Residue	Details
C	ALA219

site_id	CSA8
Number of Residues	1
Details	Annotated By Reference To The Literature 1hfs

Chain	Residue	Details
D	ALA219

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)
		EDMap 2fo-fc (MTZ)