Structure of PDB 8qqi Chain A Binding Site BS03 |
| >8qqi Chain A (length=517) Species: 562 (Escherichia coli)
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ITPVNIEEELKSSYLDYAMSVIVGRALPDVRDGLKPVHRRVLYAMNVLGN
DWNKAYKKSARVVGDVIGKYHPHGDSAVYDTIVRMAQPFSLRYMLVDGQG
NFGSIDGDSAAAMRYTEIRLAKIAHELMADLEKETVDFVDNYDGTEKIPD
VMPTKIPNLLVNGSSGIAVGMATNIPPHNLTEVINGCLAYIDDEDISIEG
LMEHIPGPDFPTAAIINGRRGIEEAYRTGRGKVYIRARAEVEVDAKTGRE
TIIVHEIPYQVNKARLIEKIAELVKEKRVEGISALRDESDKDGMRIVIEV
KRDAVGEVVLNNLYSQTQLQVSFGINMVALHHGQPKIMNLKDIIAAFVRH
RREVVTRRTIFELRKARDRAHILEALAVALANIDPIIELIRHAPTPAEAK
TALVANPWQLGNVAAMLERAGDDAARPEWLEPEFGVRDGLYYLTEQQAQA
ILDLRLQKLTGLEHEKLLDEYKELLDQIAELLRILGSADRLMEVIREELE
LVREQFGDKRRTEITAN |
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| Ligand ID | LRL |
| InChI | InChI=1S/C25H24N4O2S/c30-32(31,25-5-1-3-21-16-27-14-12-23(21)25)28-17-22-10-11-24(29-22)19-8-6-18(7-9-19)20-4-2-13-26-15-20/h1-9,12-16,22,24,28-29H,10-11,17H2/t22-,24+/m0/s1 |
| InChIKey | WDMXDRLBFHUECN-LADGPHEKSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | c1cc2cnccc2c(c1)S(=O)(=O)NCC3CCC(N3)c4ccc(cc4)c5cccnc5 | | CACTVS 3.385 | O=[S](=O)(NC[C@@H]1CC[C@@H](N1)c2ccc(cc2)c3cccnc3)c4cccc5cnccc45 | | CACTVS 3.385 | O=[S](=O)(NC[CH]1CC[CH](N1)c2ccc(cc2)c3cccnc3)c4cccc5cnccc45 | | OpenEye OEToolkits 2.0.7 | c1cc2cnccc2c(c1)S(=O)(=O)NC[C@@H]3CC[C@@H](N3)c4ccc(cc4)c5cccnc5 |
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| Formula | C25 H24 N4 O2 S |
| Name | ~{N}-[[(2~{S},5~{R})-5-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8qqi Chain A Residue 601
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