Structure of PDB 5n1q Chain A Binding Site BS04

Receptor Information
>5n1q Chain A (length=549) Species: 523845 (Methanothermococcus thermolithotrophicus DSM 2095) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKLFLKALKEKFEEDPKEKYTKFYTFGGWQQSARKREFVEANEKIVAEKR
GGIPMYNPDIGVPLGQRKLMPYKLSGTDYIVEGDDLHFMNNAAIQQMWDD
IRRTVIVGMDTGHAVLEKRLGVEVTPETINEYMATINHSLPGGAVVQEHM
VEVHPSLAWDCYAKIFTGDDELADELDKKYLIDINKLFPEEQAEQLKAAI
GKKTYQVSRVPTLVGRVCDGGTIARWSAMQIGMSFITAYKLCAGEAAIAD
FSYAAKHADVVGVGTALPARRSRGANEPGGIPFGVLCDIVQTTRISDDPV
EQSLEVVAVGAMLYDQVWLGSYMSGGVGFTQYATAAYTDDILDDFAYYGY
EYVEKKYGINSTKPTMDVVEDIATEVTLYSLEQYDEFPTLLEDHFGGSQR
AAVAAAASGISVCMATGNSNAGVNGWYLSQIMHKEYHSRLGFYGYDLQDQ
CGASNSLSIRNDEASPLELRGPNYPNYAMNVGHQGEYAGITQAAHSARKD
AFAMNPLIKIAFADPSLVFDFARPRKECARGALREFEAAGERDVILPAK
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 chain5n1q Chain D Residue 602 [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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PDB5n1q Phylogenetic and Structural Comparisons of the Three Types of Methyl Coenzyme M Reductase from Methanococcales and Methanobacteriales.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V331 G332 F333 T334 Q335 Y336 G445 F446
Binding residue
(residue number reindexed from 1)		V327 G328 F329 T330 Q331 Y332 G441 F442
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y336 G448 N484
Catalytic site (residue number reindexed from 1) Y332 G444 N480
Enzyme Commision number 2.8.4.1: coenzyme-B sulfoethylthiotransferase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0046872 metal ion binding
GO:0050524 coenzyme-B sulfoethylthiotransferase activity
Biological Process
GO:0015948 methanogenesis
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5n1q, PDBe:5n1q, PDBj:5n1q
PDBsum5n1q
PubMed28559298
UniProtA0A247D6X3

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