Structure of PDB 5trl Chain F Binding Site BS01

Receptor Information
>5trl Chain F (length=161) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIEFHVIGNSANRRVLLWLVGLQNVFSHQLPRMPKEYIARLVFDPKHKTL
ALIKDGRVIGGICFRMFPTQGFTEIVFCAVTSNEQVKGYGTHLMNHLKEY
HIKHNILYFLTYADEYAIGYFKKQGFSKDIKVPKSRYLGYIKDYEGATLM
ECELNPRIPYT
Ligand information
Ligand IDSCA
InChIInChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1
InChIKeyVNOYUJKHFWYWIR-ITIYDSSPSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC(=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
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)CCC(=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)CCC(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)CCC(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)CCC(=O)O)O
FormulaC25 H40 N7 O19 P3 S
NameSUCCINYL-COENZYME A
ChEMBL
DrugBankDB03699
ZINCZINC000008551116
PDB chain5trl Chain F Residue 701 [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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PDB5trl KAT2A coupled with the alpha-KGDH complex acts as a histone H3 succinyltransferase.
Resolution2.299 Å
Binding residue
(original residue number in PDB)		Q530 L531 V577 F578 C579 A580 V581 Q586 V587 G589 G591 T592 Y617 A618 G620 Y621 K624
Binding residue
(residue number reindexed from 1)		Q29 L30 V76 F77 C78 A79 V80 Q85 V86 G88 G90 T91 Y116 A117 G119 Y120 K123
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) F568 F573 E575 I576 V577 C579 L611 I642 Y645
Catalytic site (residue number reindexed from 1) F67 F72 E74 I75 V76 C78 L110 I141 Y144
Enzyme Commision number 2.3.1.-
2.3.1.48: histone acetyltransferase.
Gene Ontology
Molecular Function
GO:0004402 histone acetyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:5trl, PDBe:5trl, PDBj:5trl
PDBsum5trl
PubMed29211711
UniProtQ92830|KAT2A_HUMAN Histone acetyltransferase KAT2A (Gene Name=KAT2A)

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