Structure of PDB 7nyp Chain B Binding Site BS02 |
| >7nyp Chain B (length=729) Species: 246194 (Carboxydothermus hydrogenoformans Z-2901)
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VINFDQIFEGAIEPGKEPKRLFKEVYEGAITATSYAEILLSRAIEKYGPD
HPVGYPDTAYFLPVIRAFSGEEVRTLKDMVPILNRMRAQIKSELTFENAR
LAGEATWYAAEIIEALRYLKHTPENPIVVPPWTGFIGDPVVRQYGIKMVD
WTIPGEAIIIGRAKDSKAAKKIVDDLMGKGLMLFLCDEIIEQLLEENVKL
GVDYIAYPLGNFTQVVHAANYALRAGLMFGGIAPGLRDAHRDYQRRRVLA
FVLYLGEHDMVKTAAAMGAIFTGFPVITDQPLPEDKQIKDWFISEPDYDK
IVQTALEVRGIKITSIDIDLPINFGPAFEGESIRKGDMHVEFGGGKTPSF
ELVRMVGPDEIEDGKVEVIGPDIDSVEPGGRLPIGIVVDIYGRKMQEDFE
PVLERRIHYFTNYGEGFWHTAQRDLTWVRISKEAFAKGARLKHLGQLLYA
KFKQEFPSIVDRVQVTIYTDEQKVLELREIARKKYAERDARLRELSDEAV
DTYYSCLLCQSFAPTHVCIVSPERVGLCGAISWLDAKAAYEINPNGPNQP
IPKEGLIDPVKGQWESFNEYIYKNSQRTIERMNLYTIMEYPMTSCGCFEA
IMAYLPELNGFMIVNREHSGMTPIGMTFSTLAGMVGGGTQTPGFMGIGKS
YIGSRKFVKADGGLARVVWMPKDLKEQLRSIIEERAEEEGLGRDFIDKIA
DETVGTTVDEVLPFLEEKGHPALSMEPLL |
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| Ligand ID | UW8 |
| InChI | InChI=1S/3C6H7O7.Ti/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;/h3*1-2H2,(H,7,8)(H,9,10)(H,11,12);/q3*-1;+6/p-3 |
| InChIKey | MTEIPJBPJJNUGP-UHFFFAOYSA-K |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | C(C(=O)O)C1(C(=O)O[Ti]23(O1)(OC(=O)C(O2)(CC(=O)O)CC(=O)O)OC(=O)C(O3)(CC(=O)O)CC(=O)O)CC(=O)O | | CACTVS 3.385 | OC(=O)CC1(CC(O)=O)O[Ti]23(OC1=O)(OC(=O)C(CC(O)=O)(CC(O)=O)O2)OC(=O)C(CC(O)=O)(CC(O)=O)O3 |
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| Formula | C18 H18 O21 Ti |
| Name | 2-[3,8,8,12,12-pentakis(2-hydroxy-2-oxoethyl)-2,7,11-tris(oxidanylidene)-1,4,6,9,10,13-hexaoxa-5$l^{6}-titanaspiro[4.4^{5}.4^{5}]tridecan-3-yl]ethanoic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7nyp Chain B Residue 805
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| Enzyme Commision number |
2.3.1.169: CO-methylating acetyl-CoA synthase. |
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