Structure of PDB 1e6v Chain B Binding Site BS02

Receptor Information
>1e6v Chain B (length=436) Species: 2320 (Methanopyrus kandleri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTVDLYDDRGNCVAEEVPIEVLSPMRNEAIQSIVNDIKRTVAVDLEGIEN
ALQNATVGGKGMKIPGREMDVDIVDNAEAIADEIEKMIRVYQDDDTNVEP
MYDGKRLLVQLPSERVKVMADPYSGTLQAGMAVVHAIIDVCEVDMWDANM
VKAAVFGRYPQTIDYFGGNVASMLDVPMKQEGVGYALRNIMVNHIVAATR
KNTMQAVCLAATLQQTAMFEMGDALGPFERLHLLGYAYQGLNADNMVYDI
VKKHGKEGTVGTVVREVVERALEDGVIEVKEELPSFKVYKANDMDLWNAY
AAAGLVAAVMVNQGAARAAQGVSATILYYNDLLEYETGLPGVDFGRAEGT
AVGFSFFSHSIYGGGGPGIFHGNHIVTRHSKGFAIPPVAAAMALDAGTQM
FSPEVTSKLIGDVFGEIDEFREPMKYITEAAAEEAK
Ligand information
Ligand IDF43
InChIInChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/q;+2/p-1/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1
InChIKeyXLFIRMYGVLUNOY-SXMZNAGASA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C5=[N]4[Ni+]67[N]3=C([C@H]2CCC(=O)O)C=C8N6C(=C9C(=O)CC[C@@H]1C9=[N]7[C@H](C5)[C@H]1CC(=O)O)[C@H]([C@@H]8CC(=O)O)CCC(=O)O)(C)CC(=O)N)CCC(=O)O
OpenEye OEToolkits 1.7.6CC12CC(=O)NC13CC4C(C(C5=[N]4[Ni+]67[N]3=C(C2CCC(=O)O)C=C8N6C(=C9C(=O)CCC1C9=[N]7C(C5)C1CC(=O)O)C(C8CC(=O)O)CCC(=O)O)(C)CC(=O)N)CCC(=O)O
CACTVS 3.385C[C@]1(CC(N)=O)[C@H](CCC(O)=O)[C@@H]2C[C@]34NC(=O)C[C@@]3(C)[C@H](CCC(O)=O)C5=N4|[Ni+]|67|N2=C1C[C@H]8N|6=C9[C@@H](CCC(=O)C9=C%10[C@@H](CCC(O)=O)[C@H](CC(O)=O)C(=C5)[N@@]7%10)[C@@H]8CC(O)=O
CACTVS 3.385C[C]1(CC(N)=O)[CH](CCC(O)=O)[CH]2C[C]34NC(=O)C[C]3(C)[CH](CCC(O)=O)C5=N4|[Ni+]|67|N2=C1C[CH]8N|6=C9[CH](CCC(=O)C9=C%10[CH](CCC(O)=O)[CH](CC(O)=O)C(=C5)[N]7%10)[CH]8CC(O)=O
FormulaC42 H51 N6 Ni O13
NameFACTOR 430
ChEMBL
DrugBank
ZINC
PDB chain1e6v Chain D Residue 1553 [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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PDB1e6v Comparison of Three Methyl-Coenzyme M Reductases from Phylogenetically Distant Organisms: Unusual Amino Acid Modification, Conservation and Adaptation
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I367 Y368
Binding residue
(residue number reindexed from 1)		I361 Y362
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y368
Catalytic site (residue number reindexed from 1) Y362
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1e6v, PDBe:1e6v, PDBj:1e6v
PDBsum1e6v
PubMed11023796
UniProtQ49601

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