Structure of PDB 4yhb Chain B Binding Site BS01

Receptor Information
>4yhb Chain B (length=262) Species: 1169414 (Thermobifida fusca TM51) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TERTVEMYPLKSRLLEVVNVRRITPRMVRVDLGGSDIAGLRSDNFADHVK
LWFPNPETGEHVLPVVEDDRCLNFRAPGVIYRDYTVRRFDAKARLLTIDF
VVHDNGPGGRWAATAQPGDRLGVLGPRGTVYYPEADHYVLLADETALPAA
ARRIEELPRDASVTAFFEVADAAEEQELDAPEGAEITWLHRNGAAPGTTD
LLLRALEQTEFPKGRVFVWAGGEADALKPIRRLLKERGLVRGRDFEVDGY
WRRGVSNLDHHA
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 chain4yhb 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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PDB4yhb Structure and Mechanism of the Siderophore-Interacting Protein from the Fuscachelin Gene Cluster of Thermobifida fusca.
Resolution1.8892 Å
Binding residue
(original residue number in PDB)		H53 R87 D88 Y89 T90 D104 V106 H108 N110 G111 P112 G113 T150 Y255 W256 R257 R258 G259 V260 S261 N262 H265
Binding residue
(residue number reindexed from 1)		H48 R82 D83 Y84 T85 D99 V101 H103 N105 G106 P107 G108 T145 Y250 W251 R252 R253 G254 V255 S256 N257 H260
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:4yhb, PDBe:4yhb, PDBj:4yhb
PDBsum4yhb
PubMed26043104
UniProtA0A0M3KL21

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