Structure of PDB 4txk Chain A Binding Site BS01

Receptor Information
>4txk Chain A (length=581) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNPAHDHFETFVQAQLCQDVLSSFQGLCRALGVESGGGLSQYHKIKAQLN
YWSAKSLWAKLDKRASQPVYQQGQACTNTKCLVVGAGPCGLRAAVELALL
GARVVLVEKRIKFSRHNVLHLWPFTIHDLRALGAKKFYGRFCTGTLDHIS
IRQLQLLLLKVALLLGVEIHWGVKFTGLQPPPRKGSGWRAQLQPNPPAQL
ASYEFDVLISAAGGKFVPEGFTIREMRGKLAIGITANFVNGRTVEETQVP
EISGVARIYNQKFFQSLLKATGIDLENIVYYKDETHYFVMTAKKQCLLRL
GVLRQDLSETDQLLGKANVVPEALQRFARAAADFATHGKLGKLEFAQDAR
GRPDVAAFDFTSMMRAESSARVQEKHGARLLLGLVGDCLVEPFWPLGTGV
ARGFLAAFDAAWMVKRWAEGAGPLEVLAERESLYQLLSQTSPENMHRNVA
QYGLDPATRYPNLNLRAVTPNQVQDLYDMMDGTEELLHWCQEQTAGFPGV
HVTDFSSSWADGLALCALVHHLQPGLLQGMGALEATTWALRVAEHELGIT
PVLSAQAVMAGSDPLGLIAYLSHFHSAFKNT
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 chain4txk Chain A Residue 702 [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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PDB4txk Structural insights into modulation of MICAL activity by its Calponin Homology (CH) domain
Resolution2.878 Å
Binding residue
(original residue number in PDB)		G93 P94 C95 E114 K115 R116 R121 N123 L125 K180 F181 A218 G219 Y293 G392 D393 W400
Binding residue
(residue number reindexed from 1)		G87 P88 C89 E108 K109 R110 R115 N117 L119 K174 F175 A212 G213 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:4txk, PDBe:4txk, PDBj:4txk
PDBsum4txk
PubMed
UniProtQ8VDP3|MICA1_MOUSE [F-actin]-monooxygenase MICAL1 (Gene Name=Mical1)

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