Structure of PDB 4aun Chain F Binding Site BS01 |
| >4aun Chain F (length=668) Species: 85995 (Mycothermus thermophilus)
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PLAAYEVDDSTGYLTSDVGGPIQDQTSLKAGIRGPTLLEDFMFRQKIQHF
DHERVPERAVHARGAGAHGTFTSYADWSNITAASFLNATGKQTPVFVRFS
TFAGSRGSADTARDVHGFATRFYTDEGNFDIVGNNIPVFFIQDAIQFPDL
IHSVKPRPDNEIPQAATAHDSAWDFFSQQPSTMHTLFWAMSGHGIPRSYR
HMDGFGVHTFRFVKDDGSSKLIKWHFKSRQGKASLVWEEAQVLSGKNADF
HRQDLWDAIESGNGPEWDVCVQIVDESQAQAFGFDLLDPTKIIPEEYAPL
TKLGLLKLDRNPTNYFAETEQVMFQPGHIVRGIDFTEDPLLQGRLFSYLD
TQLNRNGGPNFEQLPINMPRVPIHNNNRDGAGQMFIHRNKYPYTPNTLNS
GYPRQANQNAGRGFFTAPGRTASGALVREVSPTFNDHWSQPRLFFNSLTP
VEQQFLVNAMRFEISLVKSEEVKKNVLTQLNRVSHDVAVRVAAAIGLGAP
DADDTYYHNNKTAGVSIVGSGPLPTIKTLRVGILATTSESSALDQAAQLR
TRLEKDGLVVTVVAETLREGVDQTYSTADATGFDGVVVVDGAAALFASSP
LFPTGRPLQIFVDAYRWGKPVGVCGVLDAADVPEDGDGVYSEESVDMFVE
EFEKGLATFRFTDRFALD |
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| Ligand ID | HDD |
| InChI | InChI=1S/C34H32N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H,39,40);/q-4;+4/b23-13-,26-14-,29-15-,30-16-;/t33-,34+;/m0./s1 |
| InChIKey | UMGOPAWIGKFTRK-QQDQPIDJSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | Cc1c2n3c(c1CCC(=O)O)C=C4[C@]5(CCC(=O)O5)[C@@](C6=Cc7c(c(c8n7[Fe]3(N64)N9C(=C2)C(=C(C9=C8)C=C)C)C)C=C)(C)O | | CACTVS 3.341 | Cc1c(CCC(O)=O)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe]468)C(=C7C=C)C)c(C)c5C=C)[C](C)(O)[C]39CCC(=O)O9 | | CACTVS 3.341 | Cc1c(CCC(O)=O)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe@]468)C(=C7C=C)C)c(C)c5C=C)[C@](C)(O)[C@@]39CCC(=O)O9 | | ACDLabs 10.04 | O=C(O)CCc1c(c2C=C7C(=C(\C=C)C6=Cc5c(c(\C=C)c4C=C9N3C(=Cc1n2[Fe]3(n45)N67)C8(OC(=O)CC8)C9(O)C)C)C)C | | OpenEye OEToolkits 1.5.0 | Cc1c2n3c(c1CCC(=O)O)C=C4C5(CCC(=O)O5)C(C6=Cc7c(c(c8n7[Fe]3(N64)N9C(=C2)C(=C(C9=C8)C=C)C)C)C=C)(C)O |
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| Formula | C34 H32 Fe N4 O5 |
| Name | CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE;
HEME |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 4aun Chain F Residue 900
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