Structure of PDB 4tm0 Chain A Binding Site BS02

Receptor Information
>4tm0 Chain A (length=415) Species: 345341 (Kutzneria sp. 744) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTHDVVGVGFGPANLSLAVALEESPAALTSAFFERRASISWHQGMLLPAA
KMQVSFLKDLATFRNPASRFSFVSFLHERGRLVRFANNHDFFPTRREFHD
YLEWAESKLAHEVSYDSEVTAIRPGPGRPVDSVLVDVSTPEATRTVEARN
IVISTGLVPRMPAGVQSDEFVWHSSRFLDHFRDRDPRSLRRVAVAGGGQS
AAEIVRFLHDNRPDTVVHAIMPSYGYVVADNTPFANQIFDPAAVDDYFDG
SKQAKDAFWRYHRNTNYSVVDDEVIRDLYRRGYDDEVAGAPRLNFVNLAH
VVGAKRIADDTRVTVYSMAREESYDLDVDVLVCATGYDPMDPGDLLGELA
EHCVQDAEGRWQVDRDYRMVTTPDLRCGIYLQGGTEHTHGLSSSLLSNLA
TRSGEIVSSIERRKS
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[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)c1ccc[n+](c1)[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 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain4tm0 Chain A Residue 502 [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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PDB4tm0 Crystallographic Evidence of Drastic Conformational Changes in the Active Site of a Flavin-Dependent N-Hydroxylase.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		K60 Q62 R104 G205 G206 Q208 S209 E212 P231 N275 S277 H309 V310 A343 T344
Binding residue
(residue number reindexed from 1)		K51 Q53 R95 G196 G197 Q199 S200 E203 P222 N266 S268 H300 V301 A334 T335
Annotation score4
Enzymatic activity
Enzyme Commision number 1.14.13.59: L-lysine N(6)-monooxygenase (NADPH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0047091 L-lysine 6-monooxygenase (NADPH) activity
Biological Process
GO:0009058 biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4tm0, PDBe:4tm0, PDBj:4tm0
PDBsum4tm0
PubMed25184411
UniProtA8CF85

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