Structure of PDB 7d9i Chain B Binding Site BS01

Receptor Information
>7d9i Chain B (length=587) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YYPPALTGLRGSHPGAFEVAHQMGWEKKTFDVDHLPIEEEYDLVVVGGGI
SGLAAAWFYRERHPAARILVIENHDDFGGHAKRNEFQAGGRTILGYGGSE
SLQSPNALYSEDAKHLLKRLGVELKRFETAFDTDFYPGLGLSRAVFFDKA
SFGVDKLVSGDPTPMVADEVPRDRLNARSWRAFIGDFPLSREDREALIAL
YESPRDYLAGKSVEEKETYLAKTSYRDYLLKNVGLSETSVKYFQGRSNAF
SALGADALPAADAYAAGFPGFDALGLPQPSEEAQAEMDEPYIYHFPDGNA
SLARLMVRDLIPAVAPGRGMEDIVMARFDYSKLDLAGHPVRLRLNSTAVS
VRNRAGGVDVGYSRAGRLHRVRGKHCVMACYNMMVPYLLRDLSEEQAHAL
SQNVKFPLVYTKVLLRNWQAWKTLGIHEIYAPTLPYSRIKLDFPVDLGSY
RHPRDPRQPIGVHMVYVPTTPNAGMDARTQARVGRSKLYAMSFEQLEKDI
RDQLQAMLGPAGFDHRRDITGITVNRWSHGYSYFMNTLYDDEAESEALME
LARSKVGNVAIANSDAAWDAYAHAAIDQAVRAVRELG
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 chain7d9i Chain B Residue 701 [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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PDB7d9i Structure of Pseudomonas aeruginosa spermidine dehydrogenase: a polyamine oxidase with a novel heme-binding fold.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G82 S84 E105 N106 H107 G112 H113 G131 S132 E133 S134 T380 A381 C413 Y414 M417 Y443 G563 Y564 N596 S597 A603 Y604 A605 A608
Binding residue
(residue number reindexed from 1)		G49 S51 E72 N73 H74 G79 H80 G98 S99 E100 S101 T347 A348 C380 Y381 M384 Y410 G530 Y531 N563 S564 A570 Y571 A572 A575
Annotation score1
Enzymatic activity
Enzyme Commision number 1.5.99.6: spermidine dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:7d9i, PDBe:7d9i, PDBj:7d9i
PDBsum7d9i
PubMed34741591
UniProtQ9HXS8

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