Structure of PDB 8k40 Chain B Binding Site BS01

Receptor Information
>8k40 Chain B (length=434) Species: 291193 (Gelidibacter salicanalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDVFIIGSGMAGMTIANKCASKGLTVGITDELPYGGTCALRGCDPKKVII
GATEVRDFAKRLKGSGIDTIPKVNWKDIMAFKQSFVDEMPPKVEKGYKRN
GIDTFHSSSQNTIKAKKIVIASGSKPRVLEFEGGHFAKTSADFLNLDELP
KSLLFIGGGYIAFEFAHIAARCGAEVTIVHRGNNPLENFEQDIVKHLVSA
TKKLGVKLILNTDVTAIEKADKKFRVKGKSAEKTEYFEAEAVFNSAGRPP
AIFDLELEKAGISFTKKGVSVNEHLQNTSNPIVYAAGDAADSEGLPLTPV
AVLEGHTVASNIIKGNHKKISYPPMPTVVFTLPTMASVGYTESRARELNY
NIQVNYKEVGDWFNAKRLNVAEYAFKTIIDEETQTILGAHLIGPHTEETI
NLFAMAIKTKMKVNDIRTMIFSYPTLASDIPHML
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 chain8k40 Chain B Residue 501 [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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PDB8k40 Biochemical and structural basis of mercuric reductase, GbsMerA, from Gelidibacter salicanalis PAMC21136.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I9 G12 M13 A14 D33 E34 L35 G39 T40 C41 G45 C46 K49 S136 G137 K139 Y174 R262 G301 D302 P310 L311 T312
Binding residue
(residue number reindexed from 1)		I6 G9 M10 A11 D30 E31 L32 G36 T37 C38 G42 C43 K46 S122 G123 K125 Y160 R248 G287 D288 P296 L297 T298
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:8k40, PDBe:8k40, PDBj:8k40
PDBsum8k40
PubMed37857791
UniProtA0A934NG65

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