Structure of PDB 3s61 Chain B Binding Site BS03

Receptor Information
>3s61 Chain B (length=410) 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
MTTVERATATAQGIELALRDAGSGELSVETYDAVILATGYERQRQLLEPL
AEYLGDEIGRDYRLQTDERCKVAIYAQGFSQASHGLSDTLLSVLPVRAEE
ISGSLYQHLK
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain3s61 Chain B Residue 446 [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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PDB3s61 Two Structures of an N-Hydroxylating Flavoprotein Monooxygenase: ORNITHINE HYDROXYLASE FROM PSEUDOMONAS AERUGINOSA.
Resolution3.03 Å
Binding residue
(original residue number in PDB)		E62 R106 P175 G215 G216 Q217 S218 E221 R240 N284 Y285 S286 A352 T353 G354
Binding residue
(residue number reindexed from 1)		E54 R98 P167 G200 G201 Q202 S203 E206 R225 N269 Y270 S271 A337 T338 G339
Annotation score4
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:3s61, PDBe:3s61, PDBj:3s61
PDBsum3s61
PubMed21757711
UniProtQ51548|PVDA_PSEAE L-ornithine N(5)-monooxygenase (Gene Name=pvdA)

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