Structure of PDB 4txi Chain A Binding Site BS01

Receptor Information
>4txi Chain A (length=583) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPAHDHFETFVQAQLCQDVLSSFQGLCRALGVESGGGLSQYHKIKAQLNY
WSAKSLWAKLDKRASQPVYQQGQACTNTKCLVVGAGPCGLRAAVELALLG
ARVVLVEKRIKFSRHNVLHLWPFTIHDLRALGAKKFYGRFCTGTLDHISI
RQLQLLLLKVALLLGVEIHWGVKFTGLQPPPRKGSGWRAQLQPNPPAQLA
SYEFDVLISAAGGKFVPEGFTIREMRGKLAIGITANFVNGRTVEETQVPE
ISGVARIYNQKFFQSLLKATGIDLENIVYYKDETHYFVMTAKKQCLLRLG
VLRQDLSETDQLLGKANVVPEALQRFARAAADFATHGKLGKLEFAQDARG
RPDVAAFDFTSMMRAESSARVQEKHGARLLLGLVGDCLVEPFWPLGTGVA
RGFLAAFDAAWMVKRWAEGAGPLEVLAERESLYQLLSQTSPENMHRNVAQ
YGLDPATRYPNLNLRAVTPNQVQDLYDMMDSAGTEELLHWCQEQTAGFPG
VHVTDFSSSWADGLALCALVHHLQPGLLQGMGALEATTWALRVAEHELGI
TPVLSAQAVMAGSDPLGLIAYLSHFHSAFKNTS
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 chain4txi Chain A Residue 701 [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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PDB4txi Modulation of MICAL Monooxygenase Activity by its Calponin Homology Domain: Structural and Mechanistic Insights.
Resolution2.309 Å
Binding residue
(original residue number in PDB)		V90 G91 G93 P94 C95 E114 R121 N123 L125 I157 K180 F181 A218 G219 Y293 G392 D393 W400
Binding residue
(residue number reindexed from 1)		V83 G84 G86 P87 C88 E107 R114 N116 L118 I150 K173 F174 A211 G212 Y286 G385 D386 W393
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.225: F-actin monooxygenase.
1.6.3.1: NAD(P)H oxidase (H2O2-forming).
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:4txi, PDBe:4txi, PDBj:4txi
PDBsum4txi
PubMed26935886
UniProtQ8VDP3|MICA1_MOUSE [F-actin]-monooxygenase MICAL1 (Gene Name=Mical1)

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