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Receptor Information

>8gqr Chain A (length=368) Species: 1434727 (Duganella sp. ZLP-XI) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SMKILVIGAGPAGLIFASQMKQAQPGWDISIVEKNTQEEVLGWGVVLPGR
PPRHPANPLSYLEQPERLNPQYLEEFKLVHHDQPNLMSTGVTLCGVERRG
LVQALRAKCVAAGIAISYETPPASQAQLEAEYDLVVVANGVLQLPPSLAP
QIDFGRNKYIWYGTTQLFDQMNLVFRSNAQGMFIGHAYRYSDTMSTFVVE
CDEQAYARAELEMRSERDAAAYIAKVFEAELGGHALVSQPGQGWRNFMTL
SRERACEGKFVLIGDALQSGHFSIGHGTTMAVVLALLLVKTLSADTDPVA
ALDNFNARALPLAHLFRDHANSSRLWFESVAERMELSNADLTASFDARRK
DLPPLQDALMASLGYALG

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

8gqr Chain A Residue 405 [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	8gqr Structural basis for substrate binding and catalytic mechanism of the key enzyme VioD in the violacein synthesis pathway.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	I5 G6 G8 P9 A10 E31 K32 V43 V44 R96 N137 G138 Y161 W163 G266 D267 F274 G279 T280
Binding residue (residue number reindexed from 1)	I7 G8 G10 P11 A12 E33 K34 V45 V46 R98 N139 G140 Y159 W161 G264 D265 F272 G277 T278
Annotation score	4

Enzyme Commision number

	Molecular Function
GO:0000166	nucleotide binding

PDB	RCSB:8gqr, PDBe:8gqr, PDBj:8gqr
PDBsum	8gqr
PubMed	36869636
UniProt	A0A024AX32

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Structure of PDB 8gqr Chain A Binding Site BS01