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4A7B

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

Functional Information from GO Data
ChainGOidnamespacecontents
A0004222molecular_functionmetalloendopeptidase activity
A0006508biological_processproteolysis
A0008237molecular_functionmetallopeptidase activity
A0008270molecular_functionzinc ion binding
A0031012cellular_componentextracellular matrix
B0004222molecular_functionmetalloendopeptidase activity
B0006508biological_processproteolysis
B0008237molecular_functionmetallopeptidase activity
B0008270molecular_functionzinc ion binding
B0031012cellular_componentextracellular matrix
Functional Information from PDB Data
site_idAC1
Number of Residues19
DetailsBINDING SITE FOR RESIDUE 3W5 A 1000
ChainResidue
AGLY183
ALEU239
APHE241
APRO242
AILE243
ATYR244
ATHR245
ATHR247
AHAE1273
AHOH2091
AHOH2117
ALEU184
ALEU185
AALA186
ALEU218
AVAL219
AHIS222
AGLU223
AGLY237

site_idAC2
Number of Residues9
DetailsBINDING SITE FOR RESIDUE HAE A 1273
ChainResidue
AALA186
AHIS187
AHIS222
AGLU223
AHIS226
AHIS232
A3W51000
AZN1276
AHOH2117

site_idAC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE GOL A 1274
ChainResidue
ALYS140
ASER209
AASN215
APHE217

site_idAC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN A 1276
ChainResidue
AHIS222
AHIS226
AHIS232
AHAE1273

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE CA A 1277
ChainResidue
AASP162
AASN194
AGLY196
AASP198
AHOH2048
AHOH2049

site_idAC6
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN A 1278
ChainResidue
AHIS172
AASP174
AHIS187
AHIS200

site_idAC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE CA A 1279
ChainResidue
AASP179
AGLY180
ASER182
ALEU184
AASP202
AGLU205

site_idAC8
Number of Residues3
DetailsBINDING SITE FOR RESIDUE NA A 1280
ChainResidue
AASP128
AASP203
AGLU205

site_idAC9
Number of Residues15
DetailsBINDING SITE FOR RESIDUE 3W4 B 1000
ChainResidue
BGLY183
BLEU184
BLEU185
BHIS222
BGLU223
BGLY237
BLEU239
BPHE241
BPRO242
BILE243
BTHR245
BPHE252
BHAE1270
BHOH2072
BHOH2076

site_idBC1
Number of Residues7
DetailsBINDING SITE FOR RESIDUE HAE B 1270
ChainResidue
BALA186
BHIS187
BHIS222
BGLU223
BHIS226
B3W41000
BZN1273

site_idBC2
Number of Residues2
DetailsBINDING SITE FOR RESIDUE GOL B 1271
ChainResidue
BALA188
BPHE189

site_idBC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN B 1273
ChainResidue
BHIS222
BHIS226
BHIS232
BHAE1270

site_idBC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN B 1274
ChainResidue
BHIS172
BASP174
BHIS187
BHIS200

site_idBC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE CA B 1275
ChainResidue
BASP162
BASN194
BGLY196
BASP198
BHOH2047
BHOH2048

site_idBC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE CA B 1276
ChainResidue
BASP179
BGLY180
BSER182
BLEU184
BASP202
BGLU205

site_idBC7
Number of Residues3
DetailsBINDING SITE FOR RESIDUE NA B 1277
ChainResidue
BASP128
BASP203
BGLU205

Functional Information from PROSITE/UniProt
site_idPS00142
Number of Residues10
DetailsZINC_PROTEASE Neutral zinc metallopeptidases, zinc-binding region signature. VAAHEFGHSL
ChainResidueDetails
AVAL219-LEU228

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues2
DetailsACT_SITE: ACT_SITE => ECO:0000305|PubMed:23913860
ChainResidueDetails
AGLU223
BGLU223

site_idSWS_FT_FI2
Number of Residues24
DetailsBINDING: BINDING => ECO:0000269|PubMed:10926524, ECO:0000269|PubMed:10986126, ECO:0000269|PubMed:15734645, ECO:0000269|PubMed:15780611, ECO:0000269|PubMed:17196980, ECO:0000269|PubMed:17623656, ECO:0000269|PubMed:19422229, ECO:0000269|PubMed:20005097, ECO:0000269|PubMed:20726512, ECO:0000269|PubMed:22689580, ECO:0000269|PubMed:23810497, ECO:0000269|PubMed:23913860, ECO:0000269|PubMed:8969305
ChainResidueDetails
AASP128
AASP202
AASP203
AGLU205
BASP128
BASP162
BASP179
BGLY180
BSER182
BLEU184
BASN194
AASP162
BGLY196
BASP198
BASP202
BASP203
BGLU205
AASP179
AGLY180
ASER182
ALEU184
AASN194
AGLY196
AASP198

site_idSWS_FT_FI3
Number of Residues16
DetailsBINDING: BINDING => ECO:0000269|PubMed:10926524, ECO:0000269|PubMed:10986126, ECO:0000269|PubMed:15734645, ECO:0000269|PubMed:15780611, ECO:0000269|PubMed:17196980, ECO:0000269|PubMed:17623656, ECO:0000269|PubMed:19422229, ECO:0000269|PubMed:20005097, ECO:0000269|PubMed:20726512, ECO:0000269|PubMed:22689580, ECO:0000269|PubMed:23810497, ECO:0000269|PubMed:23913860
ChainResidueDetails
AHIS172
BASP174
BHIS187
BHIS200
BHIS222
BHIS226
BHIS232
BMET240
AASP174
AHIS187
AHIS200
AHIS222
AHIS226
AHIS232
AMET240
BHIS172

site_idSWS_FT_FI4
Number of Residues2
DetailsCARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:8576151
ChainResidueDetails
AASN117
BASN117

site_idSWS_FT_FI5
Number of Residues2
DetailsCARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000255
ChainResidueDetails
AASN152
BASN152

222415

PDB entries from 2024-07-10

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