Structure of PDB 6l7j Chain A Binding Site BS01

Receptor Information
>6l7j Chain A (length=376) Species: 68527 (Aegle marmelos) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLATILAISTATPPNCVIQADYPDYYFKITNSEHMTELKEKFRRLCEKSM
IRKRHMCLTEEILKANPNMCLHMGTSLNARQDISLVEVPKLGKEAATKAI
KEWGQPKSKITHLIFCTSAGVDMPGADYQLTRLLGLSPEVKRMMIYQQGC
YAGATVLRLAKDLTENNKGSRVLIVCSENTVPTFRGPSDTHIDSLVGQAL
FADGAAALIVGADPDASIERPLYHIVSASQTLLPDSDGAIEGHIREAGLT
VHLKKDVPAFFSANIEKSLVDAFTPIGISDWNSIFWIAHPGGPAILDQVE
EKLGLRKDKLKASRHVMSEFGNMSSACVLFILDEMRKTCLEEGKATTGEG
LDWGVLFGFGPGLTVETVVLRSVPIE
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)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/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(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
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-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)NCCS)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)NCCS
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)NCCS)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)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain6l7j Chain A Residue 401 [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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PDB6l7j Quinolone synthase from Aegle marmelos Correa, complexed with Coenzyme A
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K55 L59 K62 I206 D207 V210 L267 K269 G305 G306 P307 A308
Binding residue
(residue number reindexed from 1)		K41 L45 K48 I192 D193 V196 L253 K255 G291 G292 P293 A294
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0009058 biosynthetic process
GO:0030639 polyketide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6l7j, PDBe:6l7j, PDBj:6l7j
PDBsum6l7j
PubMed
UniProtM1HE54

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