Structure of PDB 3ezx Chain A Binding Site BS01

Receptor Information
>3ezx Chain A (length=212) Species: 2208 (Methanosarcina barkeri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANQEIFDKLRDAIVNQNVAGTPELCKEALAAGVPALDIITKGLSVGMKIV
GDKFEAAEIFLPQIMMSGKAMSNAMEVLTPELEKNKKEAGLAITFVAEGD
IHDIGHRLVTTMLGANGFQIVDLGVDVLNENVVEEAAKHKGEKVLLVGSA
LMTTSMLGQKDLMDRLNEEKLRDSVKCMFGGAPVSDKWIEEIGADATAEN
AAEAAKVALEVM
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 chain3ezx Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ezx Structure of Methanosarcina barkeri monomethylamine corrinoid protein
Resolution2.56 Å
Binding residue
(original residue number in PDB)		M48 F55 D104 I105 H106 D107 I108 V113 V151 S153 L155 M156 T157 M182 G184 G185 A202 N204
Binding residue
(residue number reindexed from 1)		M47 F54 D100 I101 H102 D103 I104 V109 V147 S149 L151 M152 T153 M178 G180 G181 A198 N200
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D104 H106 S159
Catalytic site (residue number reindexed from 1) D100 H102 S155
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008705 methionine synthase activity
GO:0031419 cobalamin binding
GO:0043852 monomethylamine methyltransferase activity
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ezx, PDBe:3ezx, PDBj:3ezx
PDBsum3ezx
PubMed
UniProtO30641|MTMC1_METBA Monomethylamine corrinoid protein 1 (Gene Name=mtmC1)

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