Structure of PDB 7xcn Chain N Binding Site BS01

Receptor Information
>7xcn Chain N (length=212) Species: 1434108 (Methanosarcina barkeri MS) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANKEEIIAKAKEAITDFDDELAEEVANEALAAGIDPVELIEKGFTAGMEE
VGEKFGQGELFLPHVLAAAEAMNSGIKVITPEMEKRKSKSLGTVAIGTIE
GDIHSIGKDIVASMLNIAGFKVVDLGRDVPINTFVEKVKELKPQVVASSA
LMTTTMVNQIQIEEQLKEAGVRDQVKTMVGGAPVTQDWADKIGADIYGES
ANDAVAKVKAAL
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 N Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		D105 I106 H107 I109 G110 V114 S151 S152 L154 M155 T156 M181 G183 G184 G201 E202 S203 A204
Binding residue
(residue number reindexed from 1)		D102 I103 H104 I106 G107 V111 S148 S149 L151 M152 T153 M178 G180 G181 G198 E199 S200 A201
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008705 methionine synthase activity
GO:0031419 cobalamin binding
GO:0046872 metal ion binding
GO:0050897 cobalt ion binding
Biological Process
GO:0009086 methionine biosynthetic process
GO:0015948 methanogenesis
GO:0046653 tetrahydrofolate metabolic process
GO:0050667 homocysteine metabolic process
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7xcn, PDBe:7xcn, PDBj:7xcn
PDBsum7xcn
PubMed36646841
UniProtO93659|MTTC_METBA Trimethylamine corrinoid protein (Gene Name=mttC)

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