Structure of PDB 7b1s Chain E Binding Site BS01

Receptor Information

>7b1s Chain E (length=466) Species: 2766897 (Candidatus Ethanoperedens thermophilum)

AYLTEKIDLYGDNGKVLESDIPLEAVTPVQNPAVRELASIFKRSVAVNLG
GAQKALSTGHYANEYIHFPDIPNKDKLGIKSSPGGKYPPKSVKVRTMDLP
LVDDADDIAARLKERLQVNPDDGTEVRVMKKGNVLYVKISEQLANTGVEY
TTALTTTAQAMTDLVMEKYDLDFHASPLVHCAFYGRYPQTYEFMGGNVIS
LLAASCANEGPGFAMRNIMANHIVAATRKRTLEAVALSSTLEAIGHVEMG
DAIGRWRRWQALVHACQGLNANNVVYDLVKEAGHGCTGDVVAATVGRALE
DGIISVKKTLPSGYKFYTANDPSMWNAYVCAGLVAAVIVNQGAARAAQGV
SSTLLYFNDLIEHETGLPHAGYGDGMGNGVSFSFFSHAIYGGGSPGIFSG
NHIVTRHSKGFAIPVIAAAVSLDSGTAVYGPEATSGLVGDIFGEVDLIRR
PMEAIASAAAEIKDKF

Ligand information

• Ligand ID: USN
• InChI: InChI=1S/C44H56N6O13.Ni/c1-19-15-42(3)24(12-36(61)62)26-14-29-41(2,17-30(45)51)22(6-9-33(55)56)28(46-29)16-44-43(4,18-31(52)50-44)23(7-10-34(57)58)27(49-44)13-25-21(11-35(59)60)20(5-8-32(53)54)38(47-25)37(39(19)63)40(42)48-26;/h13,19-24,26,28H,5-12,14-18H2,1-4H3,(H9,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t19-,20?,21?,22?,23?,24?,26?,28?,41-,42-,43-,44-;/m0./s1
• InChIKey: RAZHPFHMRANHAI-KFKQAULWSA-M
• SMILES:
  OpenEye OEToolkits 2.0.7: C[C@H]1C[C@]2(C(C3CC4=[N]5C(CC67[C@@](CC(=O)N6)(C(C8=[N]7[Ni]59[N]3=C2C(=C2N9C(=C8)C(C2CCC(=O)O)CC(=O)O)C1=O)CCC(=O)O)C)C([C@]4(C)CC(=O)N)CCC(=O)O)CC(=O)O)C
  CACTVS 3.385: C[CH]1C[C]2(C)[CH](CC(O)=O)[CH]3CC4=N[CH](C[C]56NC(=O)C[C]5(C)[CH](CCC(O)=O)C(=N6)C=C7[CH](CC(O)=O)[CH](CCC(O)=O)C(=C(C1=O)C2=N3)[N]7[Ni])[CH](CCC(O)=O)[C]4(C)CC(N)=O
  OpenEye OEToolkits 2.0.7: CC1CC2(C(C3CC4=[N]5C(CC67C(CC(=O)N6)(C(C8=[N]7[Ni]59[N]3=C2C(=C2N9C(=C8)C(C2CCC(=O)O)CC(=O)O)C1=O)CCC(=O)O)C)C(C4(C)CC(=O)N)CCC(=O)O)CC(=O)O)C
  CACTVS 3.385: C[C@H]1C[C@@]2(C)[C@H](CC(O)=O)[C@@H]3CC4=N[C@@H](C[C@]56NC(=O)C[C@@]5(C)[C@@H](CCC(O)=O)C(=N6)C=C7[C@H](CC(O)=O)[C@H](CCC(O)=O)C(=C(C1=O)C2=N3)[N@@]7[Ni])[C@@H](CCC(O)=O)[C@]4(C)CC(N)=O
• Formula: C44 H55 N6 Ni O13
• Name: Dimethylated-F430 cofactor
• PDB chain: 7b1s Chain D Residue 1101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7b1s Crystal structure of a key enzyme for anaerobic ethane activation.
• Resolution: 0.992 Å
• Binding residue (original residue number in PDB): A389 I390 Y391
• Binding residue (residue number reindexed from 1): A388 I389 Y390
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.8.4.1: coenzyme-B sulfoethylthiotransferase.

Gene Ontology

Molecular Function

• GO:0016740 transferase activity
• GO:0050524 coenzyme-B sulfoethylthiotransferase activity

Biological Process

• GO:0015948 methanogenesis

External links

• PDB: RCSB:7b1s, PDBe:7b1s, PDBj:7b1s
• PDBsum: 7b1s
• PubMed: 34210888
• UniProt: A0A7R9N4Z1