Structure of PDB 7xrl Chain A Binding Site BS02 |
| >7xrl Chain A (length=552) Species: 571 (Klebsiella oxytoca)
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MRSKRFEALAKRPVNQDGFVKEWIEEGFIAMESPNDPKPSIKIVNGAVTE
LDGKPVSDFDLIDHFIARYGINLNRAEEVMAMDSVKLANMLCDPNVKRSE
IVPLTTAMTPAKIVEVVSHMNVVEMMMAMQKMRARRTPSQQAHVTNVKDN
PVQIAADAAEGAWRGFDEQETTVAVARYAPFNAIALLVGSQVGRPGVLTQ
CSLEEATELKLGMLGHTCYAETISVYGTEPVFTDGDDTPWSKGFLASSYA
SRGLKMRFTSGSGSEVQMGYAEGKSMLYLEARCIYITKAAGVQGLQNGSV
SCIGVPSAVPSGIRAVLAENLICSSLDLECASSNDQTFTHSDMRRTARLL
MQFLPGTDFISSGYSAVPNYDNMFAGSNEDAEDFDDYNVIQRDLKVDGGL
RPVREEDVIAIRNKAARALQAVFAGMGLPPITDEEVEAATYAHGSKDMPE
RNIVEDIKFAQEIINKNRNGLEVVKALAQGGFTDVAQDMLNIQKAKLTGD
YLHTSAIIVGDGQVLSAVNDVNDYAGPATGYRLQGERWEEIKNIPGALDP
NE |
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| Ligand ID | FWK |
| InChI | InChI=1S/C11H15N5O3/c1-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 |
| InChIKey | RLOSCLOIJYLPHI-IOSLPCCCSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 | | CACTVS 3.385 | CC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 | | OpenEye OEToolkits 2.0.6 | CC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O | | OpenEye OEToolkits 2.0.6 | CCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
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| Formula | C11 H15 N5 O3 |
| Name | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-ethyl-oxolane-3,4-diol |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7xrl Chain A Residue 605
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| Enzyme Commision number |
4.2.1.28: propanediol dehydratase. |
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