Structure of PDB 3pqb Chain D Binding Site BS01

Receptor Information
>3pqb Chain D (length=491) Species: 35619 (Streptomyces griseoflavus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFTVGREDPRYIELSHSDNHRFVVEPEEFFLPATPDDVVASLQKAVTEGR
GVACRSGGHCGQDFVGTPRRDLVLDLHNLHAIGPAADGAGVRVGSGATVD
QVQKALFRRWNAALPLGACSAVGMGGLVAGGGYGPLSRQLGLVVDHLHAV
EVAVVDESRTVRLVTARADDTGDLGELFWAHTGGGGGNFGVVTAYEFRSP
EHLATEPVGLPRAAGRLHVQKVVFPWAMIDETSFVTVMRRFFEWHERHSE
PGSPESSLFATFFVNHVSSGVLQLMVQQDADVDPEGEILARFVASLTEGT
GVVGIPRGGVMSWLTGTRYMSQADCGDVMGARSASKSAYHRAAPTDEQLS
VLHRHLHADHPGQASYVMFNSYGGEINRRGPSDAAVPQRDSVVKSSWFSA
WQDAELDELHLGWLRGLYEEFFAGTGGVPVTGGRTDGCYINYPDADLLDP
ARNRSGEPWHHLYYKDNYARLRSAKRAWDPLNTFHHSMSIG
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 chain3pqb Chain D Residue 499 [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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PDB3pqb The Crystal Structure and Mechanism of an Unusual Oxidoreductase, GilR, Involved in Gilvocarcin V Biosynthesis.
Resolution2.324 Å
Binding residue
(original residue number in PDB)		C60 S62 G63 G64 H65 C66 G123 C125 V128 G129 G131 G132 L133 Y139 G192 G193 V198 Y445 N447
Binding residue
(residue number reindexed from 1)		C54 S56 G57 G58 H59 C60 G117 C119 V122 G123 G125 G126 L127 Y133 G186 G187 V192 Y439 N441
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:3pqb, PDBe:3pqb, PDBj:3pqb
PDBsum3pqb
PubMed21561854
UniProtQ7X2G7

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