Structure of PDB 8pxk Chain A Binding Site BS01

Receptor Information
>8pxk Chain A (length=403) Species: 307 (Pseudomonas sp. KKS102) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EALKAPVVVLGAGLASVSFVAELRQAGYQGLITVVGDEAERPYDRPPLSK
DFMAHGDAEKIRLDCKRAPEVEWLLGVTAQSFDPQAHTVALSDGRTLPYG
TLVLATGAAPRALPTLQGATMPVHTLRTLEDARRIQAGLRPQSRLLIVGG
GVIGLELAATARTAGVHVSLVETQPRLMSRAAPATLADFVARYHAAQGVD
LRFERSVTGSVDGVVLLDDGTRIAADMVVVGIGVLANDALARAAGLACDD
GIFVDAYGRTTCPDVYALGDVTRQRNPLSGRFERIETWSNAQNQGIAVAR
HLVDPTAPGYAELPWYWSDQGALRIQVAGLASGDEEIVRGEVSLDAPKFT
LIELQKGRIVGATCVNNARDFAPLRRLLAVGAKPDRAALADPATDLRKLA
AAV
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 chain8pxk Chain A Residue 500 [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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PDB8pxk Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Resolution3.77 Å
Binding residue
(original residue number in PDB)		G16 A18 D40 E41 R48 P49 K53 A82 T109 G110 R130 I156 G272 D273 E289 T290 W291 A294 W320
Binding residue
(residue number reindexed from 1)		G13 A15 D37 E38 R45 P46 K50 A79 T106 G107 R127 I153 G269 D270 E286 T287 W288 A291 W317
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016651 oxidoreductase activity, acting on NAD(P)H
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8pxk, PDBe:8pxk, PDBj:8pxk
PDBsum8pxk
PubMed37828292
UniProtQ52437

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