Structure of PDB 6h9f Chain D Binding Site BS02 |
| >6h9f Chain D (length=483) Species: 1494 (Clostridium cochlearium)
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MELKNKKWTDEEFHKQREEVLQQWPTGKEVDLQEAVDYLKKIPAEKNFAE
KLVLAKKKGITMAQPRAGVALLDEHIELLRYLQDEGGADFLPSTIDAYTR
QNRYDECENGIKESEKAGRSLLNGFPGVNHGVKGCRKVLEAVNLPLQARH
GTPDSRLLAEIIHAGGWTSNEGGGISYNVPYAKNVTIEKSLLDWQYCDRL
VGFYEEQGVHINREPFGPLTGTLVPPSMSNAVGITEALLAAEQGVKNITV
GYGECGNMIQDIAALRCLEEQTNEYLKAYGYNDVFVTTVFHQWMGGFPQD
ESKAFGVIVTATTIAALAGATKVIVKTPHEAIGIPTKEANAAGIKATKMA
LNMLEGQRMPMSKELETEMAVIKAETKCILDKMFELGKGDLAIGTVKAFE
TGVMDIPFGPSKYNAGKMMPVRDNLGCVRYLEFGNVPFTEEIKNYNRERL
QERAKFEGRDVSFQMVIDDIFAVGKGRLIGRPE |
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| Ligand ID | 8ZB |
| InChI | InChI=1S/C12H17N5O3/c1-2-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1 |
| InChIKey | BKDAOQOLDUJANJ-WOUKDFQISA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | CCC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O | | OpenEye OEToolkits 2.0.6 | CCCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O | | CACTVS 3.385 | CCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 | | CACTVS 3.385 | CCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
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| Formula | C12 H17 N5 O3 |
| Name | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-propyl-oxolane-3,4-diol |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6h9f Chain D Residue 501
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| Catalytic site (original residue number in PDB) |
R100 E171 |
| Catalytic site (residue number reindexed from 1) |
R100 E171 |
| Enzyme Commision number |
5.4.99.1: methylaspartate mutase. |
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