Structure of PDB 3pop Chain C Binding Site BS01

Receptor Information
>3pop Chain C (length=493) Species: 35619 (Streptomyces griseoflavus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPFTVGREDPRYIELSHSDNHRFVVEPEEFFLPATPDDVVASLQKAVTEG
RGVACRSGGHCGQDFVGTPRRDLVLDLHNLHAIGPAADGAGVRVGSGATV
DQVQKALFRRWNAALPLGACSAVGMGGLVAGGGYGPLSRQLGLVVDHLHA
VEVAVVDESRTVRLVTARADDTGDLGELFWAHTGGGGGNFGVVTAYEFRS
PEHLATEPVGLPRAAGRLHVQKVVFPWAMIDETSFVTVMRRFFEWHERHS
EPGSPESSLFATFFVNHVSSGVLQLMVQQDADVDPEGEILARFVASLTEG
TGVVGIPRGGVMSWLTGTRYMSQADCGDVMGARSASKSAYHRAAPTDEQL
SVLHRHLHADHPGQASYVMFNSYGGEINRRGPSDAAVPQRDSVVKSSWFS
AWQDAELDELHLGWLRGLYEEFFAGTGGVPVTGGRTDGCYINYPDADLLD
PARNRSGEPWHHLYYKDNYARLRSAKRAWDPLNTFHHSMSIGL
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 chain3pop Chain C 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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PDB3pop The Crystal Structure and Mechanism of an Unusual Oxidoreductase, GilR, Involved in Gilvocarcin V Biosynthesis.
Resolution1.651 Å
Binding residue
(original residue number in PDB)		C60 R61 S62 G63 G64 H65 C66 S101 G123 C125 V128 G129 G131 G132 L133 Y139 G192 G193 V198 Y445 N447 Y448
Binding residue
(residue number reindexed from 1)		C55 R56 S57 G58 G59 H60 C61 S96 G118 C120 V123 G124 G126 G127 L128 Y134 G187 G188 V193 Y440 N442 Y443
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:3pop, PDBe:3pop, PDBj:3pop
PDBsum3pop
PubMed21561854
UniProtQ7X2G7

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