Structure of PDB 4nzh Chain A Binding Site BS01

Receptor Information
>4nzh Chain A (length=448) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRSTPQDELHDLLCVGFGPASLAIAIALHDALDPRLNKSAAQPKICFLER
QKQFAWHSGMLVPGSKMQISFIKDLATLRDPRSSFTFLNYLHQKGRLIHF
TNLSTFLPARLEFEDYMRWCAQQFSDVVAYGEEVVEVIPGKSDPSSSVVD
FFTVRSRNVETGEISARRTRKVVIAIGGTAKMPSGLPQDPRIIHSSKYCT
TLPALLKDKSKPYNIAVLGSGQSAAEIFHDLQKRYPNSRTTLIMADSAMR
PSDDSPFVNEIFNPERVDKFYSQSAAERQRSLLADKATNYSVVRLELIEE
IYNDMYLQRVKNPDETQWQHRILPERKITRVEHHGPQSRMRIHLKSSKPE
KETLEVDALMVATGYNRNAHERLLSKVQHLRPTGQDQWKPHRDYRVEMDP
SKVSSEAGIWLQGCNERTHGLSDSLLSVLAVRGGEMVQSIFGEQLERA
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 chain4nzh Chain A Residue 601 [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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PDB4nzh A. fumigatus flavin-dependent ornithine monooxygenase R279A mutant
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G48 P49 A50 E83 R84 Q85 W90 H91 Q102 I103 E167 V168 I210 G211 Y407 S466 L467 L468
Binding residue
(residue number reindexed from 1)		G18 P19 A20 E49 R50 Q51 W56 H57 Q68 I69 E133 V134 I176 G177 Y365 S424 L425 L426
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.196: L-ornithine N(5)-monooxygenase [NAD(P)H].
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0004499 N,N-dimethylaniline monooxygenase activity
GO:0005506 iron ion binding
GO:0031172 ornithine N5-monooxygenase activity
GO:0070401 NADP+ binding
Biological Process
GO:0006696 ergosterol biosynthetic process
GO:0006879 intracellular iron ion homeostasis
GO:0009058 biosynthetic process
GO:0010106 cellular response to iron ion starvation
GO:0019290 siderophore biosynthetic process
GO:0031169 ferrichrome biosynthetic process
GO:0033214 siderophore-dependent iron import into cell
GO:0044550 secondary metabolite biosynthetic process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4nzh, PDBe:4nzh, PDBj:4nzh
PDBsum4nzh
PubMed
UniProtE9QYP0|SIDA_ASPFU L-ornithine N(5)-monooxygenase (Gene Name=sidA)

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