Structure of PDB 8pf3 Chain D Binding Site BS01 |
| >8pf3 Chain D (length=490) Species: 5691 (Trypanosoma brucei)
[Search protein sequence]
[Download receptor structure]
[Download structure with residue number starting from 1]
[View receptor structure]
|
SHMSKAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAAL
GGTCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAA
KNEAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVK
ERLQADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGF
ISVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIE
IMTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGN
VGVKLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDT
VFGNKPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTP
LMHNISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLN
AKISDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKLP |
|
|
| Ligand ID | YJ6 |
| InChI | InChI=1S/C41H41Cl2F2N4O3/c42-37-18-10-32(27-38(37)43)29-49(24-4-7-30-5-2-1-3-6-30)25-22-47(23-26-49)41(51)48(35-15-13-34(45)14-16-35)28-36-17-19-39(52-36)40(50)46-21-20-31-8-11-33(44)12-9-31/h1-3,5-6,8-19,27H,4,7,20-26,28-29H2,(H,46,50) |
| InChIKey | YQJHJAGZYIUEMW-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | Fc1ccc(CCNC(=O)c2oc(CN(C(=O)N3CC[N](CCCc4ccccc4)(CC3)Cc5ccc(Cl)c(Cl)c5)c6ccc(F)cc6)cc2)cc1 | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)CCC[N]2(CCN(CC2)C(=O)N(Cc3ccc(o3)C(=O)NCCc4ccc(cc4)F)c5ccc(cc5)F)Cc6ccc(c(c6)Cl)Cl |
|
| Formula | C41 H41 Cl2 F2 N4 O3 |
| Name | 4-[(3,4-dichlorophenyl)methyl]-~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide;
-(3,4-Dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 8pf3 Chain C Residue 502
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
| Enzyme Commision number |
1.8.1.12: trypanothione-disulfide reductase. |
|
|
|
|
|
