Structure of PDB 3npl Chain B Binding Site BS02 |
| >3npl Chain B (length=456) Species: 1404 (Priestia megaterium)
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MPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSS
QRLIKEAADESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWCKAHNILL
PSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIG
LSGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQ
FQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENI
RYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPS
YKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELM
VLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQ
FALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIP
LGGIPS |
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| Ligand ID | RU8 |
| InChI | InChI=1S/C14H10IN3O.2C10H8N2.Ru/c15-8-12(19)18-11-7-9-3-1-5-16-13(9)14-10(11)4-2-6-17-14;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-7H,8H2,(H,18,19);2*1-8H;/q;;;+2 |
| InChIKey | IMVNBPJSKRZLRT-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | ICC(=O)Nc1cc7c6c2c1cccn2[Ru+2]%105(n3ccccc3c4ccccn45)(n6ccc7)n8ccccc8c9ccccn9%10 | | CACTVS 3.370 | [Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9cc(NC(=O)CI)c%10cccn|3c%10c89 | | OpenEye OEToolkits 1.7.0 | c1c2c3c4c(c1NC(=O)CI)C=CC=[N]4[Ru+2]56([N]3=CC=C2)([N]7=C(C=CC=C7)C8=[N]5C=CC=C8)[N]9=C(C=CC=C9)C1=CC=CC=[N]61 |
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| Formula | C34 H26 I N7 O Ru |
| Name | bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10-phenanthrolin-5-yl-kappa~2~N~1~,N~10~)acetamide]ruthenium(2+) |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 3npl Chain B Residue 501
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| Catalytic site (original residue number in PDB) |
T268 F393 C400 |
| Catalytic site (residue number reindexed from 1) |
T264 F389 C396 |
| Enzyme Commision number |
1.14.14.1: unspecific monooxygenase.
1.6.2.4: NADPH--hemoprotein reductase. |
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