Structure of PDB 4b65 Chain A Binding Site BS02

Receptor Information
>4b65 Chain A (length=456) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRLRSTPQDELHDLLCVGFGPASLAIAIALHDALDPRLNKSASNIHAQPK
ICFLERQKQFAWHSGMLVPGSKMQISFIKDLATLRDPRSSFTFLNYLHQK
GRLIHFTNLSTFLPARLEFEDYMRWCAQQFSDVVAYGEEVVEVIPGKSDP
SSSVVDFFTVRSRNVETGEISARRTRKVVIAIGGTAKMPSGLPQDPRIIH
SSKYCTTLPALLKDKSKPYNIAVLGSGQSAAEIFHDLQKRYPNSRTTLIM
RDSAMRPSDDSPFVNEIFNPERVDKFYSQSAAERQRSLLADKATNYSVVR
LELIEEIYNDMYLQRVKNPDETQWQHRILPERKITRVEHHGPQSRMRIHL
KSSKPEVKETLEVDALMVATGYNRNAHERLLSKVQHLRPTGQDQWKPHRD
YRVEMDPSKVSSEAGIWLQGCNERTHGLSDSLLSVLAVRGGEMVQSIFGE
QLERAA
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 chain4b65 Chain A Residue 1493 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b65 Structural Insight Into the Mechanism of Oxygen Activation and Substrate Selectivity of Flavin-Dependent N-Hydroxylating Monooxygenases.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		K100 Q102 R144 K215 P217 S254 G255 Q256 S257 E260 R279 N323 S325 A404 T405 G406
Binding residue
(residue number reindexed from 1)		K72 Q74 R116 K187 P189 S226 G227 Q228 S229 E232 R251 N295 S297 A369 T370 G371
Annotation score4
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:4b65, PDBe:4b65, PDBj:4b65
PDBsum4b65
PubMed22928747
UniProtE9QYP0|SIDA_ASPFU L-ornithine N(5)-monooxygenase (Gene Name=sidA)

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