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3FGD

Drugscore FP: Thermoylsin in complex with fragment.

Functional Information from GO Data
ChainGOidnamespacecontents
A0004222molecular_functionmetalloendopeptidase activity
A0006508biological_processproteolysis
Functional Information from PDB Data
site_idAC1
Number of Residues6
DetailsBINDING SITE FOR RESIDUE CA A 317
ChainResidue
AASP138
AGLU177
AASP185
AGLU187
AGLU190
AHOH1470

site_idAC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE CA A 318
ChainResidue
AGLU190
AHOH1673
AHOH1675
AGLU177
AASN183
AASP185

site_idAC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE CA A 319
ChainResidue
AASP57
AASP59
AGLN61
AHOH1436
AHOH1603
AHOH1604

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE CA A 320
ChainResidue
ATYR193
ATHR194
AILE197
AASP200
AHOH1517
AHOH1606

site_idAC5
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN A 321
ChainResidue
AHIS142
AHIS146
AGLU166
ABYA322

site_idAC6
Number of Residues15
DetailsBINDING SITE FOR RESIDUE BYA A 322
ChainResidue
AASN112
AALA113
APHE130
ALEU133
AVAL139
AHIS142
AGLU143
AHIS146
ATYR157
AGLU166
ALEU202
AARG203
AHIS231
AZN321
AHOH1676

site_idAC7
Number of Residues8
DetailsBINDING SITE FOR RESIDUE DMS A 323
ChainResidue
ATRP115
AHIS146
AASP150
ATYR157
AHOH1676
AHOH1677
AHOH1680
AHOH1683

site_idAC8
Number of Residues11
DetailsBINDING SITE FOR RESIDUE GOL A 324
ChainResidue
ATHR152
AGLY247
AGLY248
AVAL255
AGLN273
ALEU275
AHOH1432
AHOH1434
AHOH1487
AHOH1507
AHOH1632

Functional Information from PROSITE/UniProt
site_idPS00142
Number of Residues10
DetailsZINC_PROTEASE Neutral zinc metallopeptidases, zinc-binding region signature. VVAHELTHAV
ChainResidueDetails
AVAL139-VAL148

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues1
DetailsACT_SITE: ACT_SITE => ECO:0000255|PROSITE-ProRule:PRU10095, ECO:0000269|PubMed:4808703
ChainResidueDetails
AGLU143

site_idSWS_FT_FI2
Number of Residues1
DetailsACT_SITE: Proton donor => ECO:0000255|PROSITE-ProRule:PRU10095, ECO:0000269|PubMed:4808703
ChainResidueDetails
AHIS231

site_idSWS_FT_FI3
Number of Residues16
DetailsBINDING:
ChainResidueDetails
AASP57
AASP59
AGLN61
AASP138
AHIS142
AHIS146
AGLU166
AGLU177
AASN183
AASP185
AGLU187
AGLU190
ATYR193
ATHR194
AILE197
AASP200

Catalytic Information from CSA
site_idMCSA1
Number of Residues7
DetailsM-CSA 176
ChainResidueDetails
AHIS142metal ligand
AGLU143electrostatic stabiliser, metal ligand
AHIS146metal ligand
ATYR157electrostatic stabiliser, hydrogen bond donor, steric role
AGLU166metal ligand
AASP226activator, electrostatic stabiliser, hydrogen bond acceptor
AHIS231hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor

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PDB entries from 2024-05-15

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