Structure of PDB 6sd8 Chain X Binding Site BS01

Receptor Information
>6sd8 Chain X (length=503) Species: 264462 (Bdellovibrio bacteriovorus HD100) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NFYQDGPQLSNTFRSDEALQKILKSLLPADAQKVALPHLEHLGERAVTDM
LTWAQEAESQPPVHVPFDPWGRRIDDIKTSHGWKALEKVAAEEGIVATAY
DRRFGAASRVYQMALLYLYSPSSAIFSCPLAMTDGAARALELYADADLKA
RVLPHLLSRDPKTFWTAGQWMTERTGGSDVSGTSTDAHPFTGTSEFGATH
SLHGTKWFTSATTSQMALTLARPDGAAPGSRGLSLFFLELRNDKGELNHI
QIHRLKDKLGTKALPTAELSLQGTPARMIGGVGEGVKRIASVLNITRIYN
SICAVGHIRRALDLAQDYSGKRQAFGKLLKDHPLHKSTLDSLEADFRKCI
AFSFFVANLLGQEEVGEASASEKILLRVLTPILKLYTAKKSIHISSEVVE
MFGGAGYVEDTGIPRLLRDAQVFSIWEGTTNVLSLDMLRAFEKDQAGQIL
EQFLVLNEAGSEELVRLQKLLTLSGEQKEQHAREIAFLIGNAVARIAMKK
YSL
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 chain6sd8 Chain X Residue 601 [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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PDB6sd8 Target highlights in CASP13: Experimental target structures through the eyes of their authors.
Resolution1.51 Å
Binding residue
(original residue number in PDB)		Q171 M173 T174 G178 G179 S180 F210 T211 W428 T431 V434 L437
Binding residue
(residue number reindexed from 1)		Q169 M171 T172 G176 G177 S178 F208 T209 W426 T429 V432 L435
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) M173 T174 T298 R441
Catalytic site (residue number reindexed from 1) M171 T172 T296 R439
Enzyme Commision number 1.3.99.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003995 acyl-CoA dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors

View graph for
Molecular Function
External links
PDB RCSB:6sd8, PDBe:6sd8, PDBj:6sd8
PDBsum6sd8
PubMed31442339
UniProtQ6MJ59

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