Structure of PDB 8y6k Chain A Binding Site BS03

Receptor Information

>8y6k Chain A (length=741) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NPAHAHFESFLQAQLCQDVLSSFQELCGALGLEPGGGLPQYHKIKDQLNY
WSAKSLWTKLDKRAGQPVYQQGRACTSTKCLVVGAGPCGLRVAVELALLG
ARVVLVEKRTKFSRHNVLHLWPFTIHDLRALGAKKFYGRFCTGTLDHISI
RQLQLLLLKVALLLGVEIHWGVTFTGLQPPPRKGSGWRAQLQPNPPAQLA
NYEFDVLISAAGGKFVPEGFKVREMRGKLAIGITANFVNGRTVEETQVPE
ISGVARIYNQSFFQSLLKATGIDLENIVYYKDDTHYFVMTAKKQCLLRLG
VLRQDWPDTNRLLGSANVVPEALQRFTRAAADFATHGKLGKLEFAQDAHG
QPDVSAFDFTSMMRAESSARVQEKHGARLLLGLVGDCLVEPFWPLGTGVA
RGFLAAFDAAWMVKRWAEGAESLEVLAERESLYQLLSQTSPENMHRNVAQ
YGLDPATRYPNLNLRAVTPNQVRDLYDVLGTQEELLRWCQEQTAGYPGVH
VSDLSSSWADGLALCALVYRLQPGLLEPSELQGLGALEATAWALKVAENE
LGITPVVSAQAVVAGSDPLGLIAYLSHFHSAFKSMAHGDLCALCGEHLYV
LERLCVNGHFFHRSCFRCHTCEATLWPGGYEQHPGDGHFYCLQHLPLRRA
KEEEMKRFCKAQTIQRRLNEIEAALRELEAEGVKLELALRRQSSSPEQQK
KLWVGQLLQLVDKKNSLVAEEAELMITVQELNLEEKQWQLD

Ligand information

Ligand ID

FAD

InChI

InChI=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

InChIKey

VWWQXMAJTJZDQX-UYBVJOGSSA-N

SMILES

Software	SMILES
CACTVS 3.341	Cc1cc2N=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 1.5.0	Cc1cc2c(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 1.5.0	Cc1cc2c(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 3.341	Cc1cc2N=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 10.04	O=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

Formula

C27 H33 N9 O15 P2

Name

FLAVIN-ADENINE DINUCLEOTIDE

PDB chain

8y6k Chain A Residue 2003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8y6k Autoinhibition and relief mechanisms for MICAL monooxygenases in F-actin disassembly.
Resolution	3.94 Å
Binding residue (original residue number in PDB)	A92 G93 P94 C95 E114 K115 N123 V124 L125 V179 F181 A218 Y293 D393 W400 V406
Binding residue (residue number reindexed from 1)	A85 G86 P87 C88 E107 K108 N116 V117 L118 V172 F174 A211 Y286 D386 W393 V399
Annotation score	2

External links

PDB	RCSB:8y6k, PDBe:8y6k, PDBj:8y6k
PDBsum	8y6k
PubMed	39122694
UniProt	Q8TDZ2\|MICA1_HUMAN [F-actin]-monooxygenase MICAL1 (Gene Name=MICAL1)

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