Structure of PDB 8pf5 Chain A Binding Site BS03 |
| >8pf5 Chain A (length=488) Species: 5691 (Trypanosoma brucei)
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SKAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGGT
CVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNE
AVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERL
QADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISV
EFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMT
NENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGV
KLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVFG
NKPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLMH
NISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNAKI
SDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKLPD |
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| Ligand ID | YJK |
| InChI | InChI=1S/C35H38Cl2FN4O3/c36-31-14-10-28(23-32(31)37)25-42(20-4-7-26-5-2-1-3-6-26)21-18-41(19-22-42)35(44)40-24-30-13-15-33(45-30)34(43)39-17-16-27-8-11-29(38)12-9-27/h1-3,5-6,8-15,23H,4,7,16-22,24-25H2,(H,39,43)(H,40,44) |
| InChIKey | HKQZNXHCKAHUIF-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Fc1ccc(CCNC(=O)c2oc(CNC(=O)N3CC[N](CCCc4ccccc4)(CC3)Cc5ccc(Cl)c(Cl)c5)cc2)cc1 | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)CCC[N]2(CCN(CC2)C(=O)NCc3ccc(o3)C(=O)NCCc4ccc(cc4)F)Cc5ccc(c(c5)Cl)Cl |
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| Formula | C35 H38 Cl2 F N4 O3 |
| Name | 4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8pf5 Chain B Residue 502
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| Enzyme Commision number |
1.8.1.12: trypanothione-disulfide reductase. |
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