Structure of PDB 5ab7 Chain E Binding Site BS01

Receptor Information
>5ab7 Chain E (length=392) 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
TNLLECARRADGAVALIVSGEAHYAEHFGGSKPIIASVAEASGPLFPPIV
PDIFSCRHAARDAFLSANLNVGDIHFFGLYDCFPICLIQAVEAVGLCPEG
KGGEFMETAYNEMLNNGGVLDPSKFPINTHGGLQCFGAPWEVPAMYNITE
AIAQLSEEAGDRQLTPVPKRALVYGNGGIFSASSVAILISDL
Ligand information
Ligand IDMLC
InChIInChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1
InChIKeyLTYOQGRJFJAKNA-DVVLENMVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O
OpenEye OEToolkits 1.5.0CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O
CACTVS 3.341CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O
ACDLabs 10.04O=C(O)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
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O
FormulaC24 H38 N7 O19 P3 S
NameMALONYL-COENZYME A
ChEMBLCHEMBL1234355
DrugBankDB04524
ZINCZINC000008551112
PDB chain5ab7 Chain E Residue 1411 [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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PDB5ab7 The Scp2-Thiolase-Like Protein (Slp) of Trypanosoma Brucei is an Enzyme Involved in Lipid Metabolism.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G86 G87 S122 I143 P144 L205 L206 C208 R210 R211 Y297 C299 G394 G395
Binding residue
(residue number reindexed from 1)		G84 G85 S120 I141 P142 L203 L204 C206 R208 R209 Y280 C282 G377 G378
Annotation score4
Binding affinityMOAD: Kd=90uM
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:5ab7, PDBe:5ab7, PDBj:5ab7
PDBsum5ab7
PubMed27093562
UniProtC9ZUV7

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