Structure of PDB 3q0j Chain C Binding Site BS01

Receptor Information
>3q0j Chain C (length=255) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTYETILVERDQRVGIITLNRPQALNALNSQVMNEVTSAATELDDDPDIG
AIIITGSAKAFAAGADIKEMADLTFADAFTADFFATWGKLAAVRTPTIAA
VAGYALGGGCELAMMCDVLIAADTAKFGQPEIKLGVLPGMGGSQRLTRAI
GKAKAMDLILTGRTMDAAEAERSGLVSRVVPADDLLTEARATATTISQMS
ASAARMAKEAVNRAFESSLSEGLLYERRLFHSAFATEDQSEGMAAFIEKR
APQFT
Ligand information
Ligand IDCAA
InChIInChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
InChIKeyOJFDKHTZOUZBOS-CITAKDKDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
CACTVS 3.341CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
ACDLabs 10.04O=C(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC25 H40 N7 O18 P3 S
NameACETOACETYL-COENZYME A
ChEMBL
DrugBankDB03059
ZINCZINC000096014521
PDB chain3q0j Chain C Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3q0j Crystal Structure and Mechanism of the Prokaryotic Crotonase
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Q23 A24 L25 A27 A63 G64 A65 D66 I67 K68 M70 F84 G107 G108 E111 P130 E131 P138 G139 M140
Binding residue
(residue number reindexed from 1)		Q23 A24 L25 A27 A63 G64 A65 D66 I67 K68 M70 F84 G107 G108 E111 P130 E131 P138 G139 M140
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A65 M70 T80 F84 G108 E111 P130 E131 V136 P138 G139 L224 F234
Catalytic site (residue number reindexed from 1) A65 M70 T80 F84 G108 E111 P130 E131 V136 P138 G139 L224 F234
Enzyme Commision number 4.2.1.17: enoyl-CoA hydratase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004300 enoyl-CoA hydratase activity
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3q0j, PDBe:3q0j, PDBj:3q0j
PDBsum3q0j
PubMed
UniProtP9WNN9|ECHA8_MYCTU Probable enoyl-CoA hydratase EchA8 (Gene Name=echA8)

[Back to BioLiP]