Structure of PDB 7lrn Chain B Binding Site BS01

Receptor Information
>7lrn Chain B (length=250) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDMEQLEMTIVSIQTPYPSIVRIQGKINTLQPELWQAPNLAIRLIVSNPP
EGQPISRVYTVRSFNPINAQIEIDFVKHEDLSPAMEWLNSAQVGTKIGLI
GPRPHFIPNFTAKKHVVMFADDTAVPALYSILKQWELGISADIFIESFEK
DIASQLPELEHVKIHSFHKEHHTSQKGLLLKAAFALEHYENITIWAACER
NEARALRQFFLEDQQLNKNDVRIAGYWRDGVSSSELDKLRAQHYQEHIQQ
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 chain7lrn Chain B Residue 301 [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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PDB7lrn Structural and Biochemical Characterization of the Flavin-Dependent Siderophore-Interacting Protein from Acinetobacter baumannii .
Resolution2.85 Å
Binding residue
(original residue number in PDB)		R79 V80 Y81 T82 D96 F97 V98 H100 D102 S104 P105 A106 H127 T145 Y248 W249 R250 D251 G252 V253 S254 S255
Binding residue
(residue number reindexed from 1)		R57 V58 Y59 T60 D74 F75 V76 H78 D80 S82 P83 A84 H105 T123 Y226 W227 R228 D229 G230 V231 S232 S233
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:7lrn, PDBe:7lrn, PDBj:7lrn
PDBsum7lrn
PubMed34308084
UniProtA0A1E3M8P2

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