Structure of PDB 8c4l Chain B Binding Site BS01

Receptor Information
>8c4l Chain B (length=243) Species: 2018305 (Shewanella bicestrii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRELTVIGKTQVTPHMLRITLGGAGFAGFPADQESAYIKLLFPQQGDERP
LMRTYTIRQQRMNEIDVDFVLHDTDGPASRWAKSTEIGDTIQIGGPGLKK
LINLNAEWFLLAGDMTALPAISVNLTQLPNNAVGYAVIEVLSEADIQPLV
HPRNVQLHWVINPEADPEGKPLAERIAQLPKLEGQGAVWLACEFSSMRAL
RKLLKQTYDLPKSHFYTSSYWKIGCNEGEHKLVKQQDEQLENN
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 chain8c4l Chain B Residue 500 [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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PDB8c4l Ferric-siderophore reduction in Shewanella bicestrii: Structural and functional characterization of SbSIP reveals an overlooked specificity of siderophore interacting proteins
Resolution1.86 Å
Binding residue
(original residue number in PDB)		R58 T59 Y60 T61 D73 V75 H77 T79 G81 P82 A83 S84 T121 Y225 W226 C230 N231 E232
Binding residue
(residue number reindexed from 1)		R53 T54 Y55 T56 D68 V70 H72 T74 G76 P77 A78 S79 T116 Y220 W221 C225 N226 E227
Annotation score2
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
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:8c4l, PDBe:8c4l, PDBj:8c4l
PDBsum8c4l
PubMed
UniProtA0A220UGT4

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