Structure of PDB 5dqr Chain E Binding Site BS03

Receptor Information
>5dqr Chain E (length=406) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYPAKDHCSQCGLCDTYYIAHVKEACAFLGDGMSRIESLEPVVHGRGRKA
DSLQDTYFGVHQEQLYARKLKPVEGAQWTGIVTTIAIEMLKSNMVEAVVC
VQSDPEDRLSPRPVLARTPEEVLAARGVKPTLSPNLNTLELIEASGVKRL
LFCGVGCQVQALRSVEQHLNLEKLYVLGTNCVDNGTRDGLDKFLKAASKE
PETVLHYEFMQDYKVQLKHLDGHIEEVPYFSLPANDLVDVIAPSCYSCFD
YTNALADLVIGYMGVPKYSGLNMTDHPQYITVRNERGKEMLSLVENLLEI
TPTISSGDRRPFVTETVKADDAAKFGQAQPAPLFVGNIIAFILNLVGPKG
LEFARYSLDYHTIRNYLYVNRKWGKQRANTHMPSYAKKIVEMYNKNGQID
KMLSKK
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain5dqr Chain E Residue 503 [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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PDB5dqr Crystal Structure and Catalytic Mechanism of 7-Hydroxymethyl Chlorophyll a Reductase
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Q131 W132 G134 I135 V136 T137 V155 A179 G181 V182 K183 S187 T233 N234 C235 I314 G315 Y316 M317 Q332
Binding residue
(residue number reindexed from 1)		Q77 W78 G80 I81 V82 T83 V101 A125 G127 V128 K129 S133 T179 N180 C181 I260 G261 Y262 M263 Q278
Annotation score1
Enzymatic activity
Enzyme Commision number 1.17.7.2: 7-hydroxymethyl chlorophyll a reductase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0090415 7-hydroxymethyl chlorophyll a reductase activity
Biological Process
GO:0015994 chlorophyll metabolic process
GO:0033354 chlorophyll cycle
Cellular Component
GO:0005576 extracellular region
GO:0009507 chloroplast

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5dqr, PDBe:5dqr, PDBj:5dqr
PDBsum5dqr
PubMed27072131
UniProtQ8GS60|HCAR_ARATH 7-hydroxymethyl chlorophyll a reductase, chloroplastic (Gene Name=HCAR)

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