Structure of PDB 7jvl Chain C Binding Site BS01

Receptor Information
>7jvl Chain C (length=441) Species: 330879 (Aspergillus fumigatus Af293) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRSTPQDELHDLLCVGFGPASLAIAIALHDALDPRLNQPKICFLERQKQF
AWHSGMLVPGSKAQISFIKDLATLRDPRSSFTFLNYLHQKGRLIHFTNLS
TFLPARLEFEDYMRWCAQQFSDVVAYGEEVVEVIPGKSDPSSSVVDFFTV
RSRNVETGEISARRTRKVVIAIGGTAKMPSGLPQDPRIIHSSKYCTTLPA
LLKDKSKPYNIAVLGSGQSAAEIFHDLQKRYPNSRTTLIMRDSAMRPSDD
SPFVNEIFNPERVDKFYSQSAAERQRSLLADKATNYSVVRLELIEEIYND
MYLQRVKNPDETQWQHRILPERKITRVEHHGPQSRMRIHLKSSKPKETLE
VDALMVATGYNRNAHERLLSKVQHLRPTGQDQWKPHRDYRVEMDPSKVSS
EAGIWLQGCNERTHGLSDSLLSVLAVRGGEMVQSIFGEQLE
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 chain7jvl Chain C 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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PDB7jvl Structural Determinants of Flavin Dynamics in a Class B Monooxygenase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G48 P49 A50 E83 R84 Q85 W90 H91 M94 R144 E167 V168 A209 I210 G211 Y324 Y407 R409 S466
Binding residue
(residue number reindexed from 1)		G18 P19 A20 E45 R46 Q47 W52 H53 M56 R106 E129 V130 A171 I172 G173 Y286 Y360 R362 S419
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:7jvl, PDBe:7jvl, PDBj:7jvl
PDBsum7jvl
PubMed33226785
UniProtE9QYP0|SIDA_ASPFU L-ornithine N(5)-monooxygenase (Gene Name=sidA)

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