Structure of PDB 2bra Chain B Binding Site BS01

Receptor Information
>2bra Chain B (length=478) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MASPASTNPAHDHFETFVQAQLCQDVLSSFQGLCRALGVESGGGLSQYHK
IKAQLNYWSAKSLWAKLDKRASQPVYQQGQACTNTKCLVVGAGPCGLRAA
VELALLGARVVLVEKRIKFSRHNVLHLWPFTIHDLRALGAAAFYGRLDHI
SIRQLQLLLLKVALLLGVEIHWGVKFTGLQPPPRKGSGWRAQLQPNPPAQ
LASYEFDVLISAAGGKFVPEGFTIREMRGKLAIGITANFVNGRTVEETQV
PEISGVARINQKFFQSLLKATGIDLENIVYYKDETHYFVMTAKKQCLLRL
GVLRQDLSETDQLLGKANVVPEALQRFARAAADFATHGKLGKLEFAQDAR
GRPDVAAFDFTSMMRAESSARVQEKHGARLLLGLVGDCLVEPFWPLGTGV
ARGFLAAFDAAWMVKRWAEGAGPLEVLAERESLYQLLSQTSPENMHRNVA
QYGLDPATRYPNLNLRAVTPNQVQDLYD
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 chain2bra Chain B Residue 1485 [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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PDB2bra Structure and activity of the axon guidance protein MICAL.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V90 G91 G93 P94 C95 E114 K115 R116 R121 N123 L125 I157 K180 F181 A218 G219 Y293 G392 D393 W400
Binding residue
(residue number reindexed from 1)		V90 G91 G93 P94 C95 E114 K115 R116 R121 N123 L125 I152 K175 F176 A213 G214 Y287 G386 D387 W394
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:2bra, PDBe:2bra, PDBj:2bra
PDBsum2bra
PubMed16275926
UniProtQ8VDP3|MICA1_MOUSE [F-actin]-monooxygenase MICAL1 (Gene Name=Mical1)

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