Structure of PDB 6k3e Chain A Binding Site BS01 |
| >6k3e Chain A (length=661) Species: 9606 (Homo sapiens)
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GVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWL
DNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKP
LPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRK
GNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPK
EKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKH
VKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPR
DITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLS
SRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYS
CVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVL
CTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWD
PSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDV
IVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGND
YDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREA
GRIADQFLGAM |
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| Ligand ID | CW0 |
| InChI | InChI=1S/C22H32FN3O2/c23-22(16-25-20-14-19(20)18-4-2-1-3-5-18)8-12-26(13-9-22)21(27)28-15-17-6-10-24-11-7-17/h1-5,17,19-20,24-25H,6-16H2/t19-,20+/m0/s1 |
| InChIKey | CMYNDDNZDLGSJZ-VQTJNVASSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | c1ccc(cc1)[C@@H]2C[C@H]2NCC3(CCN(CC3)C(=O)OCC4CCNCC4)F | | CACTVS 3.385 | FC1(CCN(CC1)C(=O)OCC2CCNCC2)CN[C@@H]3C[C@H]3c4ccccc4 | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)C2CC2NCC3(CCN(CC3)C(=O)OCC4CCNCC4)F | | CACTVS 3.385 | FC1(CCN(CC1)C(=O)OCC2CCNCC2)CN[CH]3C[CH]3c4ccccc4 |
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| Formula | C22 H32 F N3 O2 |
| Name | piperidin-4-ylmethyl 4-fluoranyl-4-[[[(1~{R},2~{S})-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6k3e Chain A Residue 901
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| Catalytic site (original residue number in PDB) |
T335 D553 K661 |
| Catalytic site (residue number reindexed from 1) |
T163 D381 K489 |
| Enzyme Commision number |
1.14.99.66: [histone-H3]-N(6),N(6)-dimethyl-L-lysine(4) FAD-dependent demethylase. |
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