Structure of PDB 6ia6 Chain A Binding Site BS01

Receptor Information
>6ia6 Chain A (length=388) Species: 1193806 (Dehalococcoides mccartyi BTF08) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVTPVAVMTKPLPCPGKCIYCPTFAATPQSYTPESPAVLRAKSCEYQAYK
QVALRLRIIQDMGHPTDKVELIIMGGTFLSADITYQYGFIKDCYDALNGV
VAGSLEEAKTINETAQHRCVGLCIETRPDICGKAEIQRMIDFGTTRVELG
VQMLDDDIYKLVERGHRVSDVAEATCLLREYGLKVHYHWMPGLPGSSPEK
DLALSRMVFEDPRFCPDGLKLYPTMVVEGTILEQWWKEGRYTPYPNGTMT
GLIADIKALVPPYVRISRVRCIREPTLRRLDYPASGGKEIFLSFEDASDT
LYGLLRLRIPCASLPVLGQKYGAKTGLVRALHVGGRGLGRKLLAEAECLA
RDEFGLDSLAILSGVGAREYYRSLGYELVAGYMCKHLD
Ligand information
Ligand IDDCA
InChIInChI=1S/C21H36N7O16P3/c1-4-23-12(29)5-6-24-19(32)16(31)21(2,3)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31H,4-8H2,1-3H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyILWZMFJBPIYQKW-IBOSZNHHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCNC(=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
ACDLabs 10.04O=C(NCC)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 1.5.0CCNC(=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
CACTVS 3.341CCNC(=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
OpenEye OEToolkits 1.5.0CCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC21 H36 N7 O16 P3
NameDESULFO-COENZYME A
ChEMBL
DrugBankDB01829
ZINCZINC000085433024
PDB chain6ia6 Chain A Residue 501 [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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PDB6ia6 The Elongator subunit Elp3 is a non-canonical tRNA acetyltransferase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		K77 V129 L387 V389 G394 G396 G398 R399 Y429
Binding residue
(residue number reindexed from 1)		K68 V120 L331 V333 G335 G337 G339 R340 Y370
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.311: tRNA carboxymethyluridine synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0051536 iron-sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:6ia6, PDBe:6ia6, PDBj:6ia6
PDBsum6ia6
PubMed30733442
UniProtA0A1C7D1B7|ELP3_DEHMC tRNA uridine(34) acetyltransferase (Gene Name=cbdbA595)

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