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4B6Q

Structure of Mycobacterium tuberculosis Type II Dehydroquinase inhibited by (2R)-2-(benzothiophen-5-yl)methyl-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 Residues12
DetailsBINDING SITE FOR RESIDUE BZ5 A 1145
ChainResidue
AASN12
ASER103
AARG112
AHOH2007
AARG15
AASN75
AGLY77
AGLY78
AHIS81
AASP88
AHIS101
AILE102

site_idAC2
Number of Residues9
DetailsBINDING SITE FOR RESIDUE SO4 A 1146
ChainResidue
ASER54
ASER54
ASER54
AHOH2052
AHOH2052
AHOH2052
AHOH2124
AHOH2124
AHOH2124

site_idAC3
Number of Residues3
DetailsBINDING SITE FOR RESIDUE SO4 A 1147
ChainResidue
AARG50
ATRP61
AGLN64

site_idAC4
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1148
ChainResidue
AARG87
AGLU109
APHE111
AARG113
APRO119
AHOH2106
AHOH2125

site_idAC5
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1149
ChainResidue
AARG15
AARG18
AHIS63
AHOH2050
AHOH2060
AHOH2061
AHOH2126

site_idAC6
Number of Residues3
DetailsBINDING SITE FOR RESIDUE SO4 A 1150
ChainResidue
AARG50
AGLN51
AHOH2043

site_idAC7
Number of Residues3
DetailsBINDING SITE FOR RESIDUE SO4 A 1151
ChainResidue
ALYS46
AARG50
AHOH2034

site_idAC8
Number of Residues3
DetailsBINDING SITE FOR RESIDUE SO4 A 1152
ChainResidue
AGLN57
AHOH2053
AHOH2128

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
AILE102
AARG112

site_idSWS_FT_FI4
Number of Residues1
DetailsSITE: Transition state stabilizer
ChainResidueDetails
AARG19

220113

PDB entries from 2024-05-22

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