Structure of PDB 5ab6 Chain A Binding Site BS01

Receptor Information
>5ab6 Chain A (length=394) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQVVRIVGVGRTGIGKLHKSVDELAASALKCALVDANMKQCDLQALIAVP
SLASPQFMQAHHIATVAGLFPTKGKFIVRTVDTGGAGPITALGMAVDLVR
TRCAETVAVIAADAVLSMGSGAFAERSNASLRRSGLPEPCIPHGYDRYAQ
WYMSRYGLKREQLAMVPVLMSKMAERHPEAMCQKAYTLDEVLHSRCVAPV
TNLLECARRADGAVALIVSGEAHYAEHFALGGSKPIIASVAEASGPLFPP
GIVPDIFSCRHAARDAFLSANLNVGDIHFFGLYDCFPICLIQAVEAVGLC
PEGKGGEFMETAYNEMLNNGGVLDPSKFPINTHGGLQCFGAPWEVPAMYN
ITEAIAQLSEEAGDRQLTPVPKRALVYGNGGIFSASSVAILISD
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 chain5ab6 Chain A Residue 1409 [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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PDB5ab6 The Scp2-Thiolase-Like Protein (Slp) of Trypanosoma Brucei is an Enzyme Involved in Lipid Metabolism.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G86 G87 S122 F125 R197 L205 L206 C208 R210 R211 Y297 C299 G394 G395
Binding residue
(residue number reindexed from 1)		G84 G85 S120 F123 R195 L203 L204 C206 R208 R209 Y283 C285 G380 G381
Annotation score4
Binding affinityMOAD: Kd=0.9mM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:5ab6, PDBe:5ab6, PDBj:5ab6
PDBsum5ab6
PubMed27093562
UniProtC9ZUV7

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