Structure of PDB 5ab6 Chain E Binding Site BS01

Receptor Information

>5ab6 Chain E (length=395) Species: 5702 (Trypanosoma brucei brucei)

QVVRIVGVGRTGIGKLHKSVDELAASALKCALVDANMKQCDLQALIAVPS
LASPQFMQAHHIATVAGLFPTKGKFIVRTVDTGGAGPITALGMAVDLVRT
RCAETVAVIAADAVLSMGSGAFAERSNASLRRSGLPEPCIPHGYDRYAQW
YMSRYGLKREQLAMVPVLMSKMAERHPEAMCQKAYTLDEVLHSRCVAPVT
NLLECARRADGAVALIVSGEAHYAEHFALGGSKPIIASVAEASGPLFPPG
SSIVPDIFSCRHAARDAFLSANLNVGDIHFFGLYDCFPICLIQAVEAVGL
CPEGKGGEFMETAYNEMLNNGGVLDPSKFPINTHGGLQCFGAPWEVPAMY
NITEAIAQLSEEAGDRQLTPVPKRALVYGNGGIFSASSVAILISD

Ligand information

• Ligand ID: CAA
• InChI: InChI=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
• InChIKey: OJFDKHTZOUZBOS-CITAKDKDSA-N
• SMILES:
  CACTVS 3.341: CC(=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 3.341: CC(=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 1.5.0: CC(=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 1.5.0: CC(=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 10.04: O=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
• Formula: C25 H40 N7 O18 P3 S
• Name: ACETOACETYL-COENZYME A
• DrugBank: DB03059
• ZINC: ZINC000096014521
• PDB chain: 5ab6 Chain E Residue 1409

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ab6 The Scp2-Thiolase-Like Protein (Slp) of Trypanosoma Brucei is an Enzyme Involved in Lipid Metabolism.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): G86 G87 S122 F125 I143 Y188 L205 L206 C208 R210 R211 Y297 C299 F300 G394 G395
• Binding residue (residue number reindexed from 1): G83 G84 S119 F122 I140 Y185 L202 L203 C205 R207 R208 Y284 C286 F287 G381 G382
• Annotation score: 4
• Binding affinity: MOAD: Kd=0.9mM

Gene Ontology

Molecular Function

• GO:0016746 acyltransferase activity
• GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

External links

• PDB: RCSB:5ab6, PDBe:5ab6, PDBj:5ab6
• PDBsum: 5ab6
• PubMed: 27093562
• UniProt: C9ZUV7