Structure of PDB 2i2x Chain C Binding Site BS03

Receptor Information
>2i2x Chain C (length=459) Species: 2208 (Methanosarcina barkeri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKRYTSMAYANADEMTFGVSKYPVKAGLDLEIGAGYTIPEINYAPRPEAG
ASKEKLIKEYERITTDVMERMVQVGFPAIILETEHVQQMSNNPSWGAEVA
HAQKTIMEKYHDEYGIKCALRHTIGDIRENREFLQLRGDKYSVFLEAFEQ
CAENGADLLSVESMGGKEVFDYAVLRNDIPGLLYSIGCLGSIDMELIWTD
ISKIAKKTGTISAGDTDCAQANTAMFIGGGLLNKNLAHTIAVIARAISAP
RSLVAYEAGAVGPGKDCGYENIIVKAITGMPMTMEGKTSTCAHSDVMGNL
VMQCCDCWSNESVEYHGEFGGTTVQCWSETLAYDCALMNTALETKNDKVL
RDLMMLSDRYRDPQAYMLAYDNAYRVGQSIVKDGDNIYLRAKNAAIECCN
IIEEGAAGKLELSRFETKALADAKAALEALPDDMDKFMDDCLTKYKSEVK
VFKPENYGF
Ligand information
Ligand IDB13
InChIInChI=1S/C60H88N13O15P.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;/h10,14,20,22,27-28,32-35,39-40,49-52,54-55,74-75,83H,11-13,15-19,21,23-26H2,1-9H3,(H2,61,76)(H2,62,77)(H2,63,78)(H2,64,79)(H2,65,80)(H2,66,81)(H,67,82)(H,84,85);/q-4;+4/b36-22-,48-29-,53-30-;/t28-,32-,33-,34-,35+,39-,40+,49-,50-,51-,52+,54-,55+,57-,58+,59+,60+;/m1./s1
InChIKeyQJVWXASLTDBQFK-LAYHTZHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C2C(C(C3=CC4C(C(C5=C(C6C(C(C7N6[Co](N45)(N32)N8C1C(C(C78C)(C)CC(=O)N)CCC(=O)N)CC(=O)N)(C)CCC(=O)NCC(C)OP(=O)(O)OC9C(OC(C9O)n1cnc2c1ccc(c2)O)CO)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N
CACTVS 3.341C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2N3[CH]1C(=C4[CH](CCC(N)=O)C(C)(C)[CH]5C=C6[CH](CCC(N)=O)[C](C)(CC(N)=O)C7=C(C)[CH]8[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]2(C)N8[Co]3(N45)N67)C)O[P](O)(=O)O[CH]9[CH](O)[CH](O[CH]9CO)n%10cnc%11cc(O)ccc%10%11
CACTVS 3.341C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3[C@H]1C(=C4[C@@H](CCC(N)=O)C(C)(C)[C@@H]5C=C6[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)C7=C(C)[C@@H]8[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)N8[Co@@]3(N45)N67)C)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=C2[C@@]([C@@H](C3=CC4C([C@@H](C5=C(C6[C@]([C@H]([C@H]7N6[Co](N45)(N32)N8C1[C@H]([C@]([C@]78C)(C)CC(=O)N)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)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N
FormulaC60 H88 Co N13 O15 P
Name5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE
ChEMBL
DrugBank
ZINC
PDB chain2i2x Chain D Residue 500 [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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PDB2i2x Insight into the mechanism of biological methanol activation based on the crystal structure of the methanol-cobalamin methyltransferase complex
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K169 F228 S314
Binding residue
(residue number reindexed from 1)		K167 F226 S312
Annotation score2
Enzymatic activity
Enzyme Commision number 2.1.1.90: methanol--corrinoid protein Co-methyltransferase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008168 methyltransferase activity
GO:0046872 metal ion binding
GO:0047152 methanol-5-hydroxybenzimidazolylcobamide Co-methyltransferase activity
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2i2x, PDBe:2i2x, PDBj:2i2x
PDBsum2i2x
PubMed17142327
UniProtQ46EH3|MTAB_METBF Methanol--corrinoid protein co-methyltransferase (Gene Name=mtaB)

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