Structure of PDB 4fn8 Chain A Binding Site BS01

Receptor Information
>4fn8 Chain A (length=230) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSDPVSYTRKDSIAVISMDDGKVNALGPAMQQALNAAIDNADRDDVGAL
VITGNGRVFSGGFDLKILTSGEVQPAIDMLRGGFELAYRLLSYPKPVVMA
CTGHAIAMGAFLLSCGDHRVAAHAYNIQANEVAIGMTIPYAALEIMKLRL
TRSAYQQATGLAKTFFGETALAAGFIDEIALPEVVVSRAEEAAREFAGLN
QHAHAATKLRSRADALTAIRAGIDGIAAEF
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 chain4fn8 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4fn8 Crystal structure and mechanism of the prokaryotic enoyl CoA isomerase (ECI)
Resolution1.831 Å
Binding residue
(original residue number in PDB)		K22 V23 R56 G60 G61 F62 D63 L64 L67 H103 A106 M107 N129 E130 M135
Binding residue
(residue number reindexed from 1)		K23 V24 R57 G61 G62 F63 D64 L65 L68 H104 A107 M108 N130 E131 M136
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) F62 M107 F110 N129 E130 I137
Catalytic site (residue number reindexed from 1) F63 M108 F111 N130 E131 I138
Enzyme Commision number 4.2.1.17: enoyl-CoA hydratase.
Gene Ontology
Biological Process
GO:0006635 fatty acid beta-oxidation

View graph for
Biological Process
External links
PDB RCSB:4fn8, PDBe:4fn8, PDBj:4fn8
PDBsum4fn8
PubMed
UniProtI6Y8B5

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