Structure of PDB 2xr7 Chain A Binding Site BS01

Receptor Information
>2xr7 Chain A (length=452) Species: 4097 (Nicotiana tabacum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASVIEQCQVVPSPGSATELTLPLTYFDHVWLAFHRMRRILFYKLPISRPD
FVQTIIPTLKDSLSLTLKYYLPLAGNVACPQDWSGYPELRYVTGNSVSVI
FSESDMDFNYLIGYHPRNTKDFYHFVPQLAEPKDAPGVQLAPVLAIQVTL
FPNHGISIGFTNHHVAGDGATIVKFVRAWALLNKFGGDEQFLANEFIPFY
DRSVIKDPNGVGMSIWNEMKKYKHMMKMSDVVTPPDKVRGTFIITRHDIG
KLKNLVLTRRPKLTHVTSFTVTCAYVWTCIIKSEAATGEEIDENGMEFFG
CAADCRAQFNPPLPPSYFGNALVGYVARTRQVDLAGKEGFTIAVELIGEA
IRKRMKDEEWILSGSWFKEYDKVDAKRSLSVAGSPKLDLYAADFGWGRPE
KLEFVSIDNDDGISMSLSKSKDSDGDLEIGLSLSKTRMNAFAAMFTHGIS
FL
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 chain2xr7 Chain A Residue 1001 [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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PDB2xr7 Structural Basis for Modification of Flavonol and Naphthol Glucoconjugates by Nicotiana Tabacum Malonyltransferase (Ntmat1).
Resolution3.1 Å
Binding residue
(original residue number in PDB)		K254 H266 T268 S269
Binding residue
(residue number reindexed from 1)		K253 H265 T267 S268
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.3.1.116: flavonol-3-O-beta-glucoside O-malonyltransferase.
Gene Ontology
Molecular Function
GO:0016420 malonyltransferase activity
GO:0016746 acyltransferase activity
GO:0047165 flavonol-3-O-beta-glucoside O-malonyltransferase activity
Biological Process
GO:0006805 xenobiotic metabolic process
GO:0009636 response to toxic substance

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2xr7, PDBe:2xr7, PDBj:2xr7
PDBsum2xr7
PubMed22610270
UniProtQ589Y0|MAT1_TOBAC Phenolic glucoside malonyltransferase 1 (Gene Name=mat1)

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