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4XYC

NANOMOLAR INHIBITORS OF MYCOBACTERIUM TUBERCULOSIS GLUTAMINE SYNTHETASE 1: SYNTHESIS, BIOLOGICAL EVALUATION AND X-RAY CRYSTALLOGRAPHIC STUDIES

Functional Information from GO Data
ChainGOidnamespacecontents
A0003824molecular_functioncatalytic activity
A0004356molecular_functionglutamine synthetase activity
A0005524molecular_functionATP binding
A0005737cellular_componentcytoplasm
A0006542biological_processglutamine biosynthetic process
A0016020cellular_componentmembrane
A0016874molecular_functionligase activity
A0019740biological_processnitrogen utilization
A0046872molecular_functionmetal ion binding
B0003824molecular_functioncatalytic activity
B0004356molecular_functionglutamine synthetase activity
B0005524molecular_functionATP binding
B0005737cellular_componentcytoplasm
B0006542biological_processglutamine biosynthetic process
B0016020cellular_componentmembrane
B0016874molecular_functionligase activity
B0019740biological_processnitrogen utilization
B0046872molecular_functionmetal ion binding
C0003824molecular_functioncatalytic activity
C0004356molecular_functionglutamine synthetase activity
C0005524molecular_functionATP binding
C0005737cellular_componentcytoplasm
C0006542biological_processglutamine biosynthetic process
C0016020cellular_componentmembrane
C0016874molecular_functionligase activity
C0019740biological_processnitrogen utilization
C0046872molecular_functionmetal ion binding
D0003824molecular_functioncatalytic activity
D0004356molecular_functionglutamine synthetase activity
D0005524molecular_functionATP binding
D0005737cellular_componentcytoplasm
D0006542biological_processglutamine biosynthetic process
D0016020cellular_componentmembrane
D0016874molecular_functionligase activity
D0019740biological_processnitrogen utilization
D0046872molecular_functionmetal ion binding
E0003824molecular_functioncatalytic activity
E0004356molecular_functionglutamine synthetase activity
E0005524molecular_functionATP binding
E0005737cellular_componentcytoplasm
E0006542biological_processglutamine biosynthetic process
E0016020cellular_componentmembrane
E0016874molecular_functionligase activity
E0019740biological_processnitrogen utilization
E0046872molecular_functionmetal ion binding
F0003824molecular_functioncatalytic activity
F0004356molecular_functionglutamine synthetase activity
F0005524molecular_functionATP binding
F0005737cellular_componentcytoplasm
F0006542biological_processglutamine biosynthetic process
F0016020cellular_componentmembrane
F0016874molecular_functionligase activity
F0019740biological_processnitrogen utilization
F0046872molecular_functionmetal ion binding
G0003824molecular_functioncatalytic activity
G0004356molecular_functionglutamine synthetase activity
G0005524molecular_functionATP binding
G0005737cellular_componentcytoplasm
G0006542biological_processglutamine biosynthetic process
G0016020cellular_componentmembrane
G0016874molecular_functionligase activity
G0019740biological_processnitrogen utilization
G0046872molecular_functionmetal ion binding
H0003824molecular_functioncatalytic activity
H0004356molecular_functionglutamine synthetase activity
H0005524molecular_functionATP binding
H0005737cellular_componentcytoplasm
H0006542biological_processglutamine biosynthetic process
H0016020cellular_componentmembrane
H0016874molecular_functionligase activity
H0019740biological_processnitrogen utilization
H0046872molecular_functionmetal ion binding
I0003824molecular_functioncatalytic activity
I0004356molecular_functionglutamine synthetase activity
I0005524molecular_functionATP binding
I0005737cellular_componentcytoplasm
I0006542biological_processglutamine biosynthetic process
I0016020cellular_componentmembrane
I0016874molecular_functionligase activity
I0019740biological_processnitrogen utilization
I0046872molecular_functionmetal ion binding
J0003824molecular_functioncatalytic activity
J0004356molecular_functionglutamine synthetase activity
J0005524molecular_functionATP binding
J0005737cellular_componentcytoplasm
J0006542biological_processglutamine biosynthetic process
J0016020cellular_componentmembrane
J0016874molecular_functionligase activity
J0019740biological_processnitrogen utilization
J0046872molecular_functionmetal ion binding
K0003824molecular_functioncatalytic activity
K0004356molecular_functionglutamine synthetase activity
K0005524molecular_functionATP binding
K0005737cellular_componentcytoplasm
K0006542biological_processglutamine biosynthetic process
K0016020cellular_componentmembrane
K0016874molecular_functionligase activity
K0019740biological_processnitrogen utilization
K0046872molecular_functionmetal ion binding
L0003824molecular_functioncatalytic activity
L0004356molecular_functionglutamine synthetase activity
L0005524molecular_functionATP binding
L0005737cellular_componentcytoplasm
L0006542biological_processglutamine biosynthetic process
L0016020cellular_componentmembrane
L0016874molecular_functionligase activity
L0019740biological_processnitrogen utilization
L0046872molecular_functionmetal ion binding
M0003824molecular_functioncatalytic activity
M0004356molecular_functionglutamine synthetase activity
M0005524molecular_functionATP binding
M0005737cellular_componentcytoplasm
M0006542biological_processglutamine biosynthetic process
M0016020cellular_componentmembrane
M0016874molecular_functionligase activity
M0019740biological_processnitrogen utilization
M0046872molecular_functionmetal ion binding
N0003824molecular_functioncatalytic activity
N0004356molecular_functionglutamine synthetase activity
N0005524molecular_functionATP binding
N0005737cellular_componentcytoplasm
N0006542biological_processglutamine biosynthetic process
N0016020cellular_componentmembrane
N0016874molecular_functionligase activity
N0019740biological_processnitrogen utilization
N0046872molecular_functionmetal ion binding
O0003824molecular_functioncatalytic activity
O0004356molecular_functionglutamine synthetase activity
O0005524molecular_functionATP binding
O0005737cellular_componentcytoplasm
O0006542biological_processglutamine biosynthetic process
O0016020cellular_componentmembrane
O0016874molecular_functionligase activity
O0019740biological_processnitrogen utilization
O0046872molecular_functionmetal ion binding
P0003824molecular_functioncatalytic activity
P0004356molecular_functionglutamine synthetase activity
P0005524molecular_functionATP binding
P0005737cellular_componentcytoplasm
P0006542biological_processglutamine biosynthetic process
P0016020cellular_componentmembrane
P0016874molecular_functionligase activity
P0019740biological_processnitrogen utilization
P0046872molecular_functionmetal ion binding
Q0003824molecular_functioncatalytic activity
Q0004356molecular_functionglutamine synthetase activity
Q0005524molecular_functionATP binding
Q0005737cellular_componentcytoplasm
Q0006542biological_processglutamine biosynthetic process
Q0016020cellular_componentmembrane
Q0016874molecular_functionligase activity
Q0019740biological_processnitrogen utilization
Q0046872molecular_functionmetal ion binding
R0003824molecular_functioncatalytic activity
R0004356molecular_functionglutamine synthetase activity
R0005524molecular_functionATP binding
R0005737cellular_componentcytoplasm
R0006542biological_processglutamine biosynthetic process
R0016020cellular_componentmembrane
R0016874molecular_functionligase activity
R0019740biological_processnitrogen utilization
R0046872molecular_functionmetal ion binding
S0003824molecular_functioncatalytic activity
S0004356molecular_functionglutamine synthetase activity
S0005524molecular_functionATP binding
S0005737cellular_componentcytoplasm
S0006542biological_processglutamine biosynthetic process
S0016020cellular_componentmembrane
S0016874molecular_functionligase activity
S0019740biological_processnitrogen utilization
S0046872molecular_functionmetal ion binding
T0003824molecular_functioncatalytic activity
T0004356molecular_functionglutamine synthetase activity
T0005524molecular_functionATP binding
T0005737cellular_componentcytoplasm
T0006542biological_processglutamine biosynthetic process
T0016020cellular_componentmembrane
T0016874molecular_functionligase activity
T0019740biological_processnitrogen utilization
T0046872molecular_functionmetal ion binding
U0003824molecular_functioncatalytic activity
U0004356molecular_functionglutamine synthetase activity
U0005524molecular_functionATP binding
U0005737cellular_componentcytoplasm
U0006542biological_processglutamine biosynthetic process
U0016020cellular_componentmembrane
U0016874molecular_functionligase activity
U0019740biological_processnitrogen utilization
U0046872molecular_functionmetal ion binding
V0003824molecular_functioncatalytic activity
V0004356molecular_functionglutamine synthetase activity
V0005524molecular_functionATP binding
V0005737cellular_componentcytoplasm
V0006542biological_processglutamine biosynthetic process
V0016020cellular_componentmembrane
V0016874molecular_functionligase activity
V0019740biological_processnitrogen utilization
V0046872molecular_functionmetal ion binding
W0003824molecular_functioncatalytic activity
W0004356molecular_functionglutamine synthetase activity
W0005524molecular_functionATP binding
W0005737cellular_componentcytoplasm
W0006542biological_processglutamine biosynthetic process
W0016020cellular_componentmembrane
W0016874molecular_functionligase activity
W0019740biological_processnitrogen utilization
W0046872molecular_functionmetal ion binding
X0003824molecular_functioncatalytic activity
X0004356molecular_functionglutamine synthetase activity
X0005524molecular_functionATP binding
X0005737cellular_componentcytoplasm
X0006542biological_processglutamine biosynthetic process
X0016020cellular_componentmembrane
X0016874molecular_functionligase activity
X0019740biological_processnitrogen utilization
X0046872molecular_functionmetal ion binding
Functional Information from PDB Data
site_idAC1
Number of Residues8
Detailsbinding site for residue 2K9 A 900
ChainResidue
ATYR125
APHE228
AHIS274
ASER276
ATRP278
ALYS357
AALA358
AARG360

site_idAC2
Number of Residues6
Detailsbinding site for residue 2K9 B 900
ChainResidue
BHIS274
BSER276
BTRP278
BLYS357
BARG360
BPHE228

site_idAC3
Number of Residues8
Detailsbinding site for residue 2K9 C 900
ChainResidue
CTYR125
CPHE228
CHIS274
CSER276
CTRP278
CLYS357
CALA358
CARG360

site_idAC4
Number of Residues8
Detailsbinding site for residue 2K9 D 900
ChainResidue
DTYR125
DGLY127
DPHE228
DHIS274
DSER276
DTRP278
DLYS357
DALA358

site_idAC5
Number of Residues8
Detailsbinding site for residue 2K9 E 900
ChainResidue
ETYR125
EPHE228
EHIS274
ESER276
ETRP278
ELYS357
EALA358
EARG360

site_idAC6
Number of Residues7
Detailsbinding site for residue 2K9 F 900
ChainResidue
FTYR125
FPHE228
FHIS274
FSER276
FTRP278
FALA358
FARG360

site_idAC7
Number of Residues8
Detailsbinding site for residue 2K9 G 900
ChainResidue
GTYR125
GPHE228
GHIS274
GSER276
GTRP278
GLYS357
GALA358
GARG360

site_idAC8
Number of Residues9
Detailsbinding site for residue 2K9 H 900
ChainResidue
HTYR125
HPHE228
HHIS274
HGLN275
HSER276
HTRP278
HLYS357
HALA358
HARG360

site_idAC9
Number of Residues7
Detailsbinding site for residue 2K9 I 900
ChainResidue
ITYR125
IPHE228
IHIS274
ISER276
ITRP278
ILYS357
IARG360

site_idAD1
Number of Residues8
Detailsbinding site for residue 2K9 J 900
ChainResidue
JTYR125
JPHE228
JHIS274
JSER276
JTRP278
JLYS357
JALA358
JARG360

site_idAD2
Number of Residues8
Detailsbinding site for residue 2K9 K 900
ChainResidue
KTYR125
KPHE228
KHIS274
KSER276
KTRP278
KLYS357
KALA358
KARG360

site_idAD3
Number of Residues8
Detailsbinding site for residue 2K9 L 900
ChainResidue
LTYR125
LPHE228
LHIS274
LSER276
LTRP278
LLYS357
LALA358
LARG360

site_idAD4
Number of Residues7
Detailsbinding site for residue 2K9 M 900
ChainResidue
MARG360
MTYR125
MPHE228
MHIS274
MGLN275
MSER276
MTRP278

site_idAD5
Number of Residues6
Detailsbinding site for residue 2K9 N 900
ChainResidue
NTYR125
NPHE228
NHIS274
NTRP278
NALA358
NARG360

site_idAD6
Number of Residues6
Detailsbinding site for residue 2K9 O 900
ChainResidue
OTYR125
OPHE228
OHIS274
OSER276
OTRP278
OALA358

site_idAD7
Number of Residues8
Detailsbinding site for residue 2K9 P 900
ChainResidue
PTYR125
PPHE228
PHIS274
PSER276
PTRP278
PLYS357
PALA358
PARG360

site_idAD8
Number of Residues5
Detailsbinding site for residue 2K9 Q 900
ChainResidue
QTYR125
QPHE228
QSER276
QTRP278
QALA358

site_idAD9
Number of Residues9
Detailsbinding site for residue 2K9 R 900
ChainResidue
RTYR125
RGLY127
RPHE228
RHIS274
RSER276
RTRP278
RLYS357
RALA358
RARG360

site_idAE1
Number of Residues7
Detailsbinding site for residue 2K9 S 900
ChainResidue
STYR125
SPHE228
SHIS274
SSER276
STRP278
SALA358
SARG360

site_idAE2
Number of Residues8
Detailsbinding site for residue 2K9 T 900
ChainResidue
TTYR125
TGLY127
TPHE228
THIS274
TSER276
TTRP278
TLYS357
TARG360

site_idAE3
Number of Residues7
Detailsbinding site for residue 2K9 U 900
ChainResidue
UTYR125
UPHE228
UHIS274
USER276
UTRP278
UALA358
UARG360

site_idAE4
Number of Residues9
Detailsbinding site for residue 2K9 V 900
ChainResidue
VTYR125
VLYS211
VPHE228
VHIS274
VSER276
VTRP278
VLYS357
VALA358
VARG360

site_idAE5
Number of Residues8
Detailsbinding site for residue 2K9 W 900
ChainResidue
WTYR125
WPHE228
WHIS274
WSER276
WTRP278
WLYS357
WALA358
WARG360

site_idAE6
Number of Residues9
Detailsbinding site for residue 2K9 X 900
ChainResidue
XTYR125
XGLY127
XPHE228
XHIS274
XSER276
XTRP278
XLYS357
XALA358
XARG360

Functional Information from PROSITE/UniProt
site_idPS00180
Number of Residues19
DetailsGLNA_1 Glutamine synthetase signature 1. FDGSSirgfqsihESDmlL
ChainResidueDetails
APHE49-LEU67

site_idPS00181
Number of Residues16
DetailsGLNA_ATP Glutamine synthetase putative ATP-binding region signature. KPLfgd..NGSGmHchqS
ChainResidueDetails
ALYS261-SER276

site_idPS00182
Number of Residues13
DetailsGLNA_ADENYLATION Glutamine synthetase class-I adenylation site. KIepqapVDKDLY
ChainResidueDetails
ALYS390-TYR402

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues336
DetailsBINDING: BINDING => ECO:0000250|UniProtKB:P9WN39
ChainResidueDetails
AGLU129
AARG325
HGLU131
HGLU210
HGLU215
HGLU223
HTYR226
HASN267
HHIS272
HHIS274
HARG325
HARG343
AARG343
HARG348
HGLU362
HARG364
IGLU129
IGLU131
IGLU210
IGLU215
IGLU223
ITYR226
IASN267
AARG348
IHIS272
IHIS274
IARG325
IARG343
IARG348
IGLU362
IARG364
JGLU129
JGLU131
JGLU210
AGLU362
JGLU215
JGLU223
JTYR226
JASN267
JHIS272
JHIS274
JARG325
JARG343
JARG348
JGLU362
AARG364
JARG364
KGLU129
KGLU131
KGLU210
KGLU215
KGLU223
KTYR226
KASN267
KHIS272
KHIS274
BGLU129
KARG325
KARG343
KARG348
KGLU362
KARG364
LGLU129
LGLU131
LGLU210
LGLU215
LGLU223
BGLU131
LTYR226
LASN267
LHIS272
LHIS274
LARG325
LARG343
LARG348
LGLU362
LARG364
MGLU129
BGLU210
MGLU131
MGLU210
MGLU215
MGLU223
MTYR226
MASN267
MHIS272
MHIS274
MARG325
MARG343
BGLU215
MARG348
MGLU362
MARG364
NGLU129
NGLU131
NGLU210
NGLU215
NGLU223
NTYR226
NASN267
BGLU223
NHIS272
NHIS274
NARG325
NARG343
NARG348
NGLU362
NARG364
OGLU129
OGLU131
OGLU210
AGLU131
BTYR226
OGLU215
OGLU223
OTYR226
OASN267
OHIS272
OHIS274
OARG325
OARG343
OARG348
OGLU362
BASN267
OARG364
PGLU129
PGLU131
PGLU210
PGLU215
PGLU223
PTYR226
PASN267
PHIS272
PHIS274
BHIS272
PARG325
PARG343
PARG348
PGLU362
PARG364
QGLU129
QGLU131
QGLU210
QGLU215
QGLU223
BHIS274
QTYR226
QASN267
QHIS272
QHIS274
QARG325
QARG343
QARG348
QGLU362
QARG364
RGLU129
BARG325
RGLU131
RGLU210
RGLU215
RGLU223
RTYR226
RASN267
RHIS272
RHIS274
RARG325
RARG343
BARG343
RARG348
RGLU362
RARG364
SGLU129
SGLU131
SGLU210
SGLU215
SGLU223
STYR226
SASN267
BARG348
SHIS272
SHIS274
SARG325
SARG343
SARG348
SGLU362
SARG364
TGLU129
TGLU131
TGLU210
BGLU362
TGLU215
TGLU223
TTYR226
TASN267
THIS272
THIS274
TARG325
TARG343
TARG348
TGLU362
BARG364
TARG364
UGLU129
UGLU131
UGLU210
UGLU215
UGLU223
UTYR226
UASN267
UHIS272
UHIS274
CGLU129
UARG325
UARG343
UARG348
UGLU362
UARG364
VGLU129
VGLU131
VGLU210
VGLU215
VGLU223
AGLU210
CGLU131
VTYR226
VASN267
VHIS272
VHIS274
VARG325
VARG343
VARG348
VGLU362
VARG364
WGLU129
CGLU210
WGLU131
WGLU210
WGLU215
WGLU223
WTYR226
WASN267
WHIS272
WHIS274
WARG325
WARG343
CGLU215
WARG348
WGLU362
WARG364
XGLU129
XGLU131
XGLU210
XGLU215
XGLU223
XTYR226
XASN267
CGLU223
XHIS272
XHIS274
XARG325
XARG343
XARG348
XGLU362
XARG364
CTYR226
CASN267
CHIS272
CHIS274
CARG325
CARG343
AGLU215
CARG348
CGLU362
CARG364
DGLU129
DGLU131
DGLU210
DGLU215
DGLU223
DTYR226
DASN267
AGLU223
DHIS272
DHIS274
DARG325
DARG343
DARG348
DGLU362
DARG364
EGLU129
EGLU131
EGLU210
ATYR226
EGLU215
EGLU223
ETYR226
EASN267
EHIS272
EHIS274
EARG325
EARG343
EARG348
EGLU362
AASN267
EARG364
FGLU129
FGLU131
FGLU210
FGLU215
FGLU223
FTYR226
FASN267
FHIS272
FHIS274
AHIS272
FARG325
FARG343
FARG348
FGLU362
FARG364
GGLU129
GGLU131
GGLU210
GGLU215
GGLU223
AHIS274
GTYR226
GASN267
GHIS272
GHIS274
GARG325
GARG343
GARG348
GGLU362
GARG364
HGLU129

site_idSWS_FT_FI2
Number of Residues24
DetailsBINDING: BINDING => ECO:0000250|UniProtKB:P12425
ChainResidueDetails
AGLY268
JGLY268
KGLY268
LGLY268
MGLY268
NGLY268
OGLY268
PGLY268
QGLY268
RGLY268
SGLY268
BGLY268
TGLY268
UGLY268
VGLY268
WGLY268
XGLY268
CGLY268
DGLY268
EGLY268
FGLY268
GGLY268
HGLY268
IGLY268

site_idSWS_FT_FI3
Number of Residues48
DetailsBINDING: BINDING => ECO:0000250|UniProtKB:P77961
ChainResidueDetails
ASER276
ELYS357
FSER276
FLYS357
GSER276
GLYS357
HSER276
HLYS357
ISER276
ILYS357
JSER276
ALYS357
JLYS357
KSER276
KLYS357
LSER276
LLYS357
MSER276
MLYS357
NSER276
NLYS357
OSER276
BSER276
OLYS357
PSER276
PLYS357
QSER276
QLYS357
RSER276
RLYS357
SSER276
SLYS357
TSER276
BLYS357
TLYS357
USER276
ULYS357
VSER276
VLYS357
WSER276
WLYS357
XSER276
XLYS357
CSER276
CLYS357
DSER276
DLYS357
ESER276

site_idSWS_FT_FI4
Number of Residues24
DetailsBINDING: BINDING => ECO:0000250|UniProtKB:P0A1P6
ChainResidueDetails
AGLU331
JGLU331
KGLU331
LGLU331
MGLU331
NGLU331
OGLU331
PGLU331
QGLU331
RGLU331
SGLU331
BGLU331
TGLU331
UGLU331
VGLU331
WGLU331
XGLU331
CGLU331
DGLU331
EGLU331
FGLU331
GGLU331
HGLU331
IGLU331

site_idSWS_FT_FI5
Number of Residues24
DetailsMOD_RES: O-AMP-tyrosine => ECO:0000250|UniProtKB:P9WN39
ChainResidueDetails
ATYR402
JTYR402
KTYR402
LTYR402
MTYR402
NTYR402
OTYR402
PTYR402
QTYR402
RTYR402
STYR402
BTYR402
TTYR402
UTYR402
VTYR402
WTYR402
XTYR402
CTYR402
DTYR402
ETYR402
FTYR402
GTYR402
HTYR402
ITYR402

226707

PDB entries from 2024-10-30

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