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2XB8

Structure of Mycobacterium tuberculosis type II dehydroquinase in complex with inhibitor compound (2R)-2-(4-methoxybenzyl)-3- dehydroquinic acid

Functional Information from GO Data
ChainGOidnamespacecontents
A0003855molecular_function3-dehydroquinate dehydratase activity
A0005829cellular_componentcytosol
A0008652biological_processamino acid biosynthetic process
A0009073biological_processaromatic amino acid family biosynthetic process
A0009423biological_processchorismate biosynthetic process
A0016829molecular_functionlyase activity
A0019631biological_processquinate catabolic process
Functional Information from PDB Data
site_idAC1
Number of Residues14
DetailsBINDING SITE FOR RESIDUE XNW A 1144
ChainResidue
AASN12
AHIS101
AILE102
ASER103
AARG112
AHOH2025
ALEU13
ALEU16
ATYR24
AASN75
AGLY77
AGLY78
AHIS81
AASP88

site_idAC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1145
ChainResidue
ASER54
ASER54
ASER54
AALA56
AHOH2047
AHOH2047
AHOH2047

site_idAC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 1146
ChainResidue
AHIS114
ASER115
ATYR116
ASO41148

site_idAC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 1147
ChainResidue
AARG50
ATRP61
AGLN64
AHOH2020

site_idAC5
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1148
ChainResidue
AHIS106
AARG113
AHIS114
ASER115
APRO119
ASO41146
AHOH2037

site_idAC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1149
ChainResidue
AARG15
AARG18
AHIS63
AASP67
AHOH2048

site_idAC7
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1150
ChainResidue
AARG87
APHE111
AARG113
APRO119
AHOH2049

site_idAC8
Number of Residues2
DetailsBINDING SITE FOR RESIDUE SO4 A 1151
ChainResidue
AVAL48
AARG50

site_idAC9
Number of Residues6
DetailsBINDING SITE FOR RESIDUE TRS A 1152
ChainResidue
ATYR24
ALEU128
AGLY129
AILE130
AGLN131
AHIS143

Functional Information from PROSITE/UniProt
site_idPS01029
Number of Residues18
DetailsDEHYDROQUINASE_II Dehydroquinase class II signature. INGPNLgrLGrREpavYG
ChainResidueDetails
AILE8-GLY25

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues1
DetailsACT_SITE: Proton acceptor
ChainResidueDetails
ATYR24

site_idSWS_FT_FI2
Number of Residues1
DetailsACT_SITE: Proton donor
ChainResidueDetails
AHIS101

site_idSWS_FT_FI3
Number of Residues5
DetailsBINDING:
ChainResidueDetails
AASN75
AHIS81
AASP88
AARG112
AILE102

site_idSWS_FT_FI4
Number of Residues1
DetailsSITE: Transition state stabilizer
ChainResidueDetails
AARG19

219869

PDB entries from 2024-05-15

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