Structure of PDB 7xcn Chain E Binding Site BS01

Receptor Information
>7xcn Chain E (length=494) Species: 1434108 (Methanosarcina barkeri MS) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKNNAVAGFNALNGVELNLFTTDELKAIHYATMEVLMDPGIQVSDPEARQ
IFKENGCEVNEKTNVVKIPEYLVRKALQLAPSRFVLWGRDKKFNTVQECG
GKVHWTCFGTGVKVCKYQDGKYVTVDSVEKDIADIAKLCDWAENIDYFSL
PVSARDIAGQGAQDVHETLTPLANTAKHFHHIDPVGENVEYYRDIVKAYY
GGDEEEARKKPIFSMLLCPTSPLELSVNACQVIIKGARFGIPVNVLSMAM
SGGSSPVYLAGTLVTHNAEVLSGIVLAQLTVPGAKVWYGSSTTTFDLKKG
TAPVGSPELGLISAAVAKLAQFYGLPSYVAGSKSDAKVPDDQAGHEKTMT
TLLPALAGANTIYGAGMLELGMTFSMEQLVIDNDIFSMVKKAMQGIPVSE
ETLAVESIQKVGIGNNFLALKQTRQLVDYPSNPMLLDRHMFGDWAAAGSK
DLATVAHEKVEDVLKNHQVTPIDADIFKDMQAIVDKADKAFRGM
Ligand information
Ligand IDHCB
InChIInChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+4/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1
InChIKeyLQBVMYRJXRYHOO-NCVPRIERSA-L
SMILES
SoftwareSMILES
CC1=C2[C@]([C@H]([C@H]3N2[Co]45[N+]6=C1[C@H](C(C6=CC7=[N+]4C(=C(C8=[N+]5[C@@]3([C@@]([C@@H]8CCC(=O)N)(C)CC(=O)N)C)C)[C@@]([C@@H]7CCC(=O)N)(C)CC(=O)N)(C)C)CCC(=O)N)CC(=O)N)(C)CCC(=O)NC[C@@H](C)O[P@@](=O)([O-])O[C@@H]9[C@H](O[C@@H]([C@@H]9O)n1cnc2c1ccc(c2)O)CO
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co@@]357)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O)O[P]([O-])(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11cc(O)ccc%10%11
OpenEye OEToolkits 1.5.0CC1=C2C(C(C3N2[Co]45[N+]6=C1C(C(C6=CC7=[N+]4C(=C(C8=[N+]5C3(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)(C)C)CCC(=O)N)CC(=O)N)(C)CCC(=O)NCC(C)OP(=O)([O-])OC9C(OC(C9O)n1cnc2c1ccc(c2)O)CO
C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2N3C1=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C]2(C)[C](C)(CC(N)=O)[CH]8CCC(N)=O)[Co]357)[C](C)(CC(N)=O)[CH]6CCC(N)=O)C(C)(C)[CH]4CCC(N)=O)O[P]([O-])(=O)O[CH]9[CH](O)[CH](O[CH]9CO)n%10cnc%11cc(O)ccc%10%11
FormulaC60 H84 Co N13 O15 P
Name5-HYDROXYBENZIMIDAZOLYLCOBAMIDE
ChEMBL
DrugBank
ZINC
PDB chain7xcn Chain Q Residue 301 [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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PDB7xcn Insights into pyrrolysine function from structures of a trimethylamine methyltransferase and its corrinoid protein complex.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		T111 V113 C219 T221 M249 M251 O334 G372
Binding residue
(residue number reindexed from 1)		T110 V112 C218 T220 M248 M250 O333 G371
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.250: [trimethylamine--corrinoid protein] Co-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0043834 trimethylamine methyltransferase activity
Biological Process
GO:0015948 methanogenesis
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7xcn, PDBe:7xcn, PDBj:7xcn
PDBsum7xcn
PubMed36646841
UniProtO93658|MTTB_METBA Trimethylamine methyltransferase MttB (Gene Name=mttB)

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