Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T91895 Target Info
Target Name Bacterial Pantothenate kinase (Bact coaA)
Synonyms Rts protein; Pantothenic acid kinase; Pantothenate kinase
Target Type Literature-reported Target
Gene Name Bact coaA
Biochemical Class Kinase
UniProt ID
COAA_ECOLI
Ligand General Information  Top
Ligand Name Selenomethionine Ligand Info
Canonical SMILES C[Se]CCC(C(=O)O)N
InChI 1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKey RJFAYQIBOAGBLC-UHFFFAOYSA-N
PubChem Compound ID 15103
Drug Binding Sites of Target  Top
PDB ID: 1ESM      STRUCTURAL BASIS FOR THE FEEDBACK REGULATION OF ESCHERICHIA COLI PANTOTHENATE KINASE BY COENZYME A
Method X-ray diffraction Resolution 2.50 Å Mutation Yes [1]
PDB Sequence
QTLTPYLQFD
16
RNQWAALRDS
26
VPTLSEDEIA
37
RLKGINEDLS
47
LEEVAEIYLP
57

LSRLLNFYIS
67
SNLRRQAVLE
77
QFLGTNGQRI
87
PYIISIAGSV
97
AVGKSTTARV
107

LQALLSRWPE
117
HRRVELITTD
127
GFLHPNQVLK
137
ERGLKKKGFP
148
ESYDHRLVKF
159

VSDLKSGVPN
169
VTAPVYSHLI
179
YDVIPDGDKT
189
VVQPDILILE
199
GLNVLQSGDY
210

PHDPHHVFVS
220
DFVDFSIYVD
230
APEDLLQTWY
240
INRFLKFREG
250
AFTDPDSYFH
260

NYAKLTKEEA
270
IKTATLWKEI
281
NWLNLKQNIL
291
PTRERASLIL
301
TKSANHAVEE
311

VRLRK
Residue
Distance (Å)
GLN6
3.954
THR7
2.805
LEU8
1.328
THR10
1.322
PRO11
4.309
ARG24
3.832
VAL27
4.107
PRO28
1.328
THR30
1.318
LEU31
3.004
ILE36
4.415
LEU48
4.611
VAL51
3.110
ALA52
4.893
LEU56
3.769
LEU111
3.664
ASN133
3.364
LEU136
3.733
LYS137
3.494
GLY140
3.706
LEU141
1.322
LYS143
1.323
LYS144
2.926
LYS145
4.046
TYR151
3.210
ASP152
1.329
HIS154
1.323
ARG155
2.900
LEU156
3.186
Residue
Distance (Å)
VAL157
2.848
LYS158
4.505
TYR180
3.683
ASN202
2.796
GLN205
4.868
SER206
3.097
GLY207
1.332
ASP209
1.326
TYR210
2.927
PRO211
4.137
PHE218
4.312
VAL219
3.558
GLN237
2.901
ILE241
3.809
TYR258
3.692
ALA270
4.814
ILE271
2.976
LYS272
3.326
THR273
3.332
ALA274
1.339
THR276
1.328
LEU277
3.099
TRP278
3.087
LYS279
2.736
GLU280
4.578
ILE281
4.766
ARG296
3.450
LYS316
4.909
PDB ID: 1ESN      STRUCTURAL BASIS FOR THE FEEDBACK REGULATION OF ESCHERICHIA COLI PANTOTHENATE KINASE BY COENZYME A
Method X-ray diffraction Resolution 2.60 Å Mutation Yes [1]
PDB Sequence
QTLTPYLQFD
16
RNQWAALRDS
26
VPTLSEDEIA
37
RLKGINEDLS
47
LEEVAEIYLP
57

LSRLLNFYIS
67
SNLRRQAVLE
77
QFLGTNGQRI
87
PYIISIAGSV
97
AVGKSTTARV
107

LQALLSRWPE
117
HRRVELITTD
127
GFLHPNQVLK
137
ERGLKKKGFP
148
ESYDHRLVKF
159

VSDLKSGVPN
169
VTAPVYSHLI
179
YDVIPDGDKT
189
VVQPDILILE
199
GLNVLQSGDY
210

PHDPHHVFVS
220
DFVDFSIYVD
230
APEDLLQTWY
240
INRFLKFREG
250
AFTDPDSYFH
260

NYAKLTKEEA
270
IKTATLWKEI
281
NWLNLKQNIL
291
PTRERASLIL
301
TKSANHAVEE
311

VRLRK
Residue
Distance (Å)
THR7
4.486
LEU8
1.325
THR10
1.330
PRO11
4.636
LEU23
3.114
ARG24
4.117
ASP25
4.154
VAL27
3.855
PRO28
1.332
THR30
1.325
LEU31
4.678
LEU56
3.627
PRO57
3.952
ARG60
3.642
PHE129
4.906
ASN133
3.476
LEU136
3.753
LYS137
3.661
GLY140
3.712
LEU141
1.320
LYS143
1.325
LYS144
3.234
LYS145
4.320
TYR151
3.255
ASP152
1.322
HIS154
1.315
ARG155
2.977
LEU156
3.378
Residue
Distance (Å)
VAL157
2.888
LYS158
4.623
TYR180
4.496
ASN202
3.729
GLN205
4.626
SER206
3.006
GLY207
1.328
ASP209
1.333
TYR210
3.396
PRO211
4.055
HIS215
3.850
VAL219
2.716
GLN237
3.357
ILE241
4.019
TYR258
3.106
PHE259
3.192
ALA270
4.897
ILE271
2.898
LYS272
3.640
THR273
3.193
ALA274
1.328
THR276
1.325
LEU277
3.278
TRP278
3.683
LYS279
2.991
GLU280
4.689
LYS316
3.757
References  Top
REF 1 Structural basis for the feedback regulation of Escherichia coli pantothenate kinase by coenzyme A. J Biol Chem. 2000 Sep 8;275(36):28093-9.

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