Structure of PDB 3s5w Chain B Binding Site BS01

Receptor Information
>3s5w Chain B (length=414) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVHDLIGVGFGPSNIALAIALQERAQAQGALEVLFLDKQGDYRWHGNTLV
SQSELQISFLKDLVSLRNPTSPYSFVNYLHKHDRLVDFINLGTFYPCRME
FNDYLRWVASHFQEQSRYGEEVLRIEPMLSAGQVEALRVISRNADGEELV
RTTRALVVSPGGTPRIPQVFRALKGDGRVFHHSQYLEHMAKPMKIAIIGG
GQSAAEAFIDLNDSYPSVQADMILRASALKPADDSPFVNEVFAPKFTDLI
YSREHAERERLLREYHNTNYSVVDTDLIERIYGVFYRQKVSGIPRHAFRC
MTTVERATATAQGIELALRDAGSGELSVETYDAVILATGYERQLHRQLLE
PLAEYLGDHEIGRDYRLQTDERCKVAIYAQGFSQASHGLSDTLLSVLPVR
AEEISGSLYQHLKP
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 chain3s5w Chain B Residue 444 [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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PDB3s5w Two Structures of an N-Hydroxylating Flavoprotein Monooxygenase: ORNITHINE HYDROXYLASE FROM PSEUDOMONAS AERUGINOSA.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G19 P20 S21 L44 D45 K46 Q47 W52 H53 T56 Q64 R106 E129 V130 P168 G169 Y355 T407 L409
Binding residue
(residue number reindexed from 1)		G11 P12 S13 L36 D37 K38 Q39 W44 H45 T48 Q56 R98 E121 V122 P160 G161 Y340 T392 L394
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.195: L-ornithine N(5)-monooxygenase (NADPH).
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0031172 ornithine N5-monooxygenase activity
Biological Process
GO:0002049 pyoverdine biosynthetic process
GO:0006879 intracellular iron ion homeostasis
GO:0009058 biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3s5w, PDBe:3s5w, PDBj:3s5w
PDBsum3s5w
PubMed21757711
UniProtQ51548|PVDA_PSEAE L-ornithine N(5)-monooxygenase (Gene Name=pvdA)

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