Structure of PDB 4cnj Chain B Binding Site BS01

Receptor Information
>4cnj Chain B (length=391) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNHFDTIIIGGGPAGMMATISSSFYGQKTLLLEKNKRLGKKLAGTGGGRC
NVTNNGNLDDLMAGIPGNGRFLYSVFSQFDNHDIINFFTENGVKLKVEDH
GRVFPVTDKSRTIIEALEKKIAELGGTVITNTEIVSVKKTDELFTVRSSD
QAWTCQKLIVTTGGKSYPSTGSTGFGHDIARHFKHTVTDLEAAESPLLTD
FPHKALQGISLDDVTLSYGKHIITHDLLFTHFGLSGPAALRLSSFVKGGE
TIYLDVLPQMSQQDLADFLEEHREKSLKNCLKILLPERIADFFTQPFPEK
VKQLNLSEKEALIKQIKELPISVTGKMSLAKSFVTKGGVSLKEINPKTLE
SKLVPGLHFAGEVLDINAHTGGFNITSALCTGWVAGSLHYD
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 chain4cnj Chain B Residue 400 [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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PDB4cnj Aminoacetone Oxidase from Streptococcus Oligofermentas Belongs to a New Three-Domain Family of Bacterial Flavoproteins.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G10 G12 P13 A14 E33 K34 K41 T45 I134 T161 T162 G163 Y167 G171 F175 F333 G361 E362 T370 G372 F373 N374 I375
Binding residue
(residue number reindexed from 1)		G10 G12 P13 A14 E33 K34 K41 T45 I134 T161 T162 G163 Y167 G171 F175 F333 G361 E362 T370 G372 F373 N374 I375
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.3.2: Transferred entry: 1.13.12.4.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:4cnj, PDBe:4cnj, PDBj:4cnj
PDBsum4cnj
PubMed25269103
UniProtB1PUC6

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