Structure of PDB 9ev4 Chain A Binding Site BS01

Receptor Information
>9ev4 Chain A (length=553) Species: 1718 (Corynebacterium glutamicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSYAEQLIDTLEAQGVKRIYGLVGDSLNPIVDAVRQSGIEWVHVRNEEAA
AFAAGAESLITGELAVCAASCGPGNTHLIQGLYDSHRNGAKVLAIASHIP
SAQIGSTFFQETHPEILFKECSGYCEMVNGGEQGERILHHAIQSTMAGKG
VSVVVIPGDIAKEDAGDGTYSNSTISSGTPVVFPDPTEAAALVEAINNAK
SVTLFCGAGVKNARAQVLELAEKIKSPIGHALGGKQYIQHENPFEVGMSG
LLGYGACVDASNEADLLILLGTDFPYSDFLPKDNVAQVDINGAHIGRRTT
VKYPVTGDVAATIENILPHVKEKTDRSFLDRMLKAHERKLSSVVETYTHN
VEKHVPIHPEYVASILNELADKDAVFTVDTGMCNVWHARYIENPEGTRDF
VGSFRHGTMANALPHAIGAQSVDRNRQVIAMCGDGGLGMLLGELLTVKLH
KLPLKAVVFNNSEVNFADIAAAAGIKSVRITDPTKVREQLADALAYPGPV
LIDIVTDPNALSIPPTITWEQVMGFSKAATRTVFGGGVGAMIDLARSNIR
NIP
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 chain9ev4 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB9ev4 Corynebacterium glutamicum pyruvate:quinone oxidoreductase: an enigmatic metabolic enzyme with unusual structural features.
Resolution1.474 Å
Binding residue
(original residue number in PDB)		G209 A210 G211 A233 L234 G235 G252 L254 G273 T274 D275 F276 Y278 D291 I292 H296 D310 V311 N386 F406 R407
Binding residue
(residue number reindexed from 1)		G207 A208 G209 A231 L232 G233 G250 L252 G271 T272 D273 F274 Y276 D289 I290 H294 D308 V309 N384 F404 R405
Annotation score4
External links