Structure of PDB 6geh Chain A Binding Site BS04

Receptor Information
>6geh Chain A (length=256) Species: 318167 (Shewanella frigidimarina NCIMB 400) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPTRLTYISDIIEISPYLRRLVLSGEQLANFPADQQGAYVKVLIPQPGET
TVNMTLTGPNAAIKRSYTIREFDPVRGQLSLDFVINKHTGPATDWAKLAN
VGDTVAIAGPGPLKMNRFDFNDYLLFGDSTSINAVDALIKRLPATAKGHI
IMLVNSHQEQALLSQHPLLKTHWLVLNDSITAEQQIDWLLDKLELFGDLP
AVTQVFVGLEATQVRVIKQYLLEQQQLPLSSISATGYWKRNTDADTFGKQ
KQMQPL
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 chain6geh Chain A Residue 635 [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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PDB6geh Structure and reactivity of a siderophore-interacting protein from the marine bacteriumShewanellareveals unanticipated functional versatility.
Resolution1.15 Å
Binding residue
(original residue number in PDB)		Y47 R73 S74 Y75 T76 D90 V92 H96 T97 P99 A100 T101 T138 Y245 W246 K247 R248 N249 T250 D251 A252
Binding residue
(residue number reindexed from 1)		Y39 R65 S66 Y67 T68 D82 V84 H88 T89 P91 A92 T93 T130 Y237 W238 K239 R240 N241 T242 D243 A244
Annotation score2
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0052851 ferric-chelate reductase (NADPH) activity
GO:0071949 FAD binding
Biological Process
GO:0010106 cellular response to iron ion starvation
GO:0015891 siderophore transport
GO:0033212 iron import into cell

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6geh, PDBe:6geh, PDBj:6geh
PDBsum6geh
PubMed30420426
UniProtQ080S8

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