Structure of PDB 4tm4 Chain D Binding Site BS01

Receptor Information
>4tm4 Chain D (length=414) 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
TRSGEIVSSIERRK
Ligand information
Ligand IDFDA
InChIInChI=1S/C27H35N9O15P2/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/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyYPZRHBJKEMOYQH-UYBVJOGSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(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
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(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
ACDLabs 10.04O=C3C=2Nc1cc(c(cc1N(C=2NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)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
FormulaC27 H35 N9 O15 P2
NameDIHYDROFLAVINE-ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000095099885
PDB chain4tm4 Chain D Residue 501 [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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PDB4tm4 Crystallographic Evidence of Drastic Conformational Changes in the Active Site of a Flavin-Dependent N-Hydroxylase.
Resolution2.632 Å
Binding residue
(original residue number in PDB)		G18 G20 P21 A22 E43 R44 W50 H51 M61 V128 T164 G165 Y346 S403 L404 L405
Binding residue
(residue number reindexed from 1)		G9 G11 P12 A13 E34 R35 W41 H42 M52 V119 T155 G156 Y337 S394 L395 L396
Annotation score2
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
View graph for
Biological Process
External links
PDB RCSB:4tm4, PDBe:4tm4, PDBj:4tm4
PDBsum4tm4
PubMed25184411
UniProtA8CF85

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