Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T72444 | Target Info | |||
| Target Name | Bacterial Beta-ketoacyl-ACP synthase III (Bact fabH) | ||||
| Synonyms | KAS III; FabH; EcFabH; Condensing enzyme FabH; Beta-ketoacyl-acyl carrier protein synthase III; Acetoacetyl-acyl carrier protein synthase; Acetoacetyl-ACP synthase; 3-oxoacyl-[acyl-carrier-protein] synthase III | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | Bact fabH | ||||
| Biochemical Class | Acyltransferase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Coenzyme A | Ligand Info | |||
| Canonical SMILES | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O | ||||
| InChI | 1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1 | ||||
| InChIKey | RGJOEKWQDUBAIZ-IBOSZNHHSA-N | ||||
| PubChem Compound ID | 87642 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1HND CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III-COA COMPLEX | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
MYTKIIGTGS
10 YLPEQVRTNA20 DLEKMVDTSD30 EWIVTRTGIR40 ERHIAAPNET50 VSTMGFEAAT 60 RAIEMAGIEK70 DQIGLIVVAT80 TSATHAFPSA90 ACQIQSMLGI100 KGCPAFDVAA 110 ACAGFTYALS120 VADQYVKSGA130 VKYALVVGSD140 VLARTCDPTD150 RGTIIIFGDG 160 AGAAVLAASE170 EPGIISTHLH180 ADGSYGELLT190 LPNADRVNPE200 NSIHLTMAGN 210 EVFKVAVTEL220 AHIVDETLAA230 NNLDRSQLDW240 LVPHQANLRI250 ISATAKKLGM 260 SMDNVVVTLD270 RHGNTSAASV280 PCALDEAVRD290 GRIKPGQLVL300 LEAFGGGFTW 310 GSALVRF
|
|||||
|
|
ASP27
3.811
THR28
2.593
SER29
4.600
TRP32
3.232
ILE33
4.752
ARG36
3.294
THR37
3.569
CYS112
2.838
ARG151
2.930
GLY152
3.821
ILE155
3.410
ILE156
3.389
LEU189
3.419
MET207
3.559
|
|||||
| PDB ID: 1EBL THE 1.8 A CRYSTAL STRUCTURE AND ACTIVE SITE ARCHITECTURE OF BETA-KETOACYL-[ACYL CARRIER PROTEIN] SYNTHASE III (FABH) FROM ESCHERICHIA COLI | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [2] |
| PDB Sequence |
YTKIIGTGSY
11 LPEQVRTNAD21 LEKVDTSDEW32 IVTRTGIRER42 HIAAPNETVS52 TGFEAATRAI 63 EAGIEKDQIG74 LIVVATTSAT84 HAFPSAACQI94 QSLGIKGCPA105 FDVAAACAGF 115 TYALSVADQY125 VKSGAVKYAL135 VVGSDVLART145 CDPTDRGTII155 IFGDGAGAAV 165 LAASEEPGII175 STHLHADGSY185 GELLTLPNAD195 RVNPENSIHL205 TAGNEVFKVA 216 VTELAHIVDE226 TLAANNNDRS236 QLDWLVPHQA246 NLRIISATAK256 KLGSDNVVVT 268 LDRHGNTSAA278 SVPCALDEAV288 RDGRIKPGQL298 VLLEAFGGGF308 TWGSALVRF |
|||||
|
|
ASP27
4.734
TRP32
2.827
ARG36
2.540
THR37
3.683
CYS112
3.019
ARG151
2.476
GLY152
2.906
ILE155
4.074
ILE156
3.087
PHE157
4.105
LEU189
3.759
|
|||||
| PDB ID: 1HNH CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III + DEGRADED FORM OF ACETYL-COA | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
YTKIIGTGSY
11 LPEQVRTNAD21 LEKVDTSDEW32 IVTRTGIRER42 HIAAPNETVS52 TGFEAATRAI 63 EAGIEKDQIG74 LIVVATTSAT84 HAFPSAACQI94 QSLGIKGCPA105 FDVAAAAGFT 116 YALSVADQYV126 KSGAVKYALV136 VGSDVLARTC146 DPTDRGTIII156 FGDGAGAAVL 166 AASEEPGIIS176 THLHADGSYG186 ELLTLPNADR196 VNPENSIHLT206 AGNEVFKVAV 217 TELAHIVDET227 LAANNLDRSQ237 LDWLVPHQAN247 LRIISATAKK257 LGSDNVVVTL 269 DRHGNTSAAS279 VPCALDEAVR289 DGRIKPGQLV299 LLEAFGGGFT309 WGSALVRF |
|||||
|
|
ASP27
3.920
THR28
2.599
SER29
4.636
TRP32
3.299
ILE33
4.944
ARG36
3.347
THR37
3.526
ARG151
3.221
GLY152
3.832
ILE155
3.502
ILE156
3.960
PHE157
4.337
LEU189
3.811
|
|||||
| PDB ID: 2EFT Methanethiol-CYS 112 inhibition complex of E. coli ketoacyl synthase III (FABH) and Coenzyme A (high concentration (1.7mM) soak) | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| PDB Sequence |
MYTKIIGTGS
10 YLPEQVRTNA20 DLEKMVDTSD30 EWIVTRTGIR40 ERHIAAPNET50 VSTMGFEAAT 60 RAIEMAGIEK70 DQIGLIVVAT80 TSATHAFPSA90 ACQIQSMLGI100 KGCPAFDVAA 110 ACAGFTYALS120 VADQYVKSGA130 VKYALVVGSD140 VLARTCDPTD150 RGTIIIFGDG 160 AGAAVLAASE170 EPGIISTHLH180 ADGSYGELLT190 LPNADRVNPE200 NSIHLTMAGN 210 EVFKVAVTEL220 AHIVDETLAA230 NNLDRSQLDW240 LVPHQANLRI250 ISATAKKLGM 260 SMDNVVVTLD270 RHGNTSAASV280 PCALDEAVRD290 GRIKPGQLVL300 LEAFGGGFTW 310 GSALVRF
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .COA or .COA2 or .COA3 or :3COA;style chemicals stick;color identity;select .A:27 or .A:28 or .A:29 or .A:32 or .A:33 or .A:36 or .A:37 or .A:112 or .A:151 or .A:152 or .A:155 or .A:156 or .A:157 or .A:189 or .A:207 or .A:209 or .A:210 or .A:212 or .A:213 or .A:244 or .A:246 or .A:247 or .A:249 or .A:250 or .A:274 or .A:304 or .A:305; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP27
3.746
THR28
2.679
SER29
4.445
TRP32
3.122
ILE33
4.933
ARG36
3.659
THR37
3.808
CYS112
4.251
ARG151
2.821
GLY152
3.738
ILE155
3.748
ILE156
3.891
PHE157
4.268
LEU189
3.753
|
|||||
| PDB ID: 2GYO Methanethiol-Cys 112 Inhibition Complex of E. Coli Ketoacyl Synthase III (FabH) and Coenzyme A | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| PDB Sequence |
MYTKIIGTGS
10 YLPEQVRTNA20 DLEKMVDTSD30 EWIVTRTGIR40 ERHIAAPNET50 VSTMGFEAAT 60 RAIEMAGIEK70 DQIGLIVVAT80 TSATHAFPSA90 ACQIQSMLGI100 KGCPAFDVAA 110 ACAGFTYALS120 VADQYVKSGA130 VKYALVVGSD140 VLARTCDPTD150 RGTIIIFGDG 160 AGAAVLAASE170 EPGIISTHLH180 ADGSYGELLT190 LPNADRVNPE200 NSIHLTMAGN 210 EVFKVAVTEL220 AHIVDETLAA230 NNLDRSQLDW240 LVPHQANLRI250 ISATAKKLGM 260 SMDNVVVTLD270 RHGNTSAASV280 PCALDEAVRD290 GRIKPGQLVL300 LEAFGGGFTW 310 GSALVRF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .COA or .COA2 or .COA3 or :3COA;style chemicals stick;color identity;select .A:27 or .A:28 or .A:29 or .A:32 or .A:36 or .A:37 or .A:112 or .A:151 or .A:152 or .A:155 or .A:156 or .A:157 or .A:189 or .A:207 or .A:209 or .A:210 or .A:212 or .A:213 or .A:244 or .A:246 or .A:247 or .A:249 or .A:250 or .A:274 or .A:304 or .A:305; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP27
3.787
THR28
2.832
SER29
4.754
TRP32
3.355
ARG36
3.521
THR37
4.040
CYS112
3.752
ARG151
3.162
GLY152
3.955
ILE155
3.762
ILE156
3.828
PHE157
4.117
LEU189
4.207
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Refined structures of beta-ketoacyl-acyl carrier protein synthase III. J Mol Biol. 2001 Mar 16;307(1):341-56. | ||||
| REF 2 | The 1.8 A crystal structure and active-site architecture of beta-ketoacyl-acyl carrier protein synthase III (FabH) from escherichia coli. Structure. 2000 Feb 15;8(2):185-95. | ||||
| REF 3 | Alkyl-CoA disulfides as inhibitors and mechanistic probes for FabH enzymes. Chem Biol. 2007 May;14(5):513-24. | ||||
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