Structure of PDB 5ab7 Chain A Binding Site BS01

Receptor Information
>5ab7 Chain A (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 A Residue 1410 [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)		G87 F125 I143 R197 L205 L206 C208 A209 R210 Y297 C299 F300 G394 G395
Binding residue
(residue number reindexed from 1)		G85 F123 I141 R195 L203 L204 C206 A207 R208 Y280 C282 F283 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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