Structure of PDB 6l1a Chain B Binding Site BS02 |
| >6l1a Chain B (length=454) Species: 1404 (Priestia megaterium)
[Search protein sequence]
[Download receptor structure]
[Download structure with residue number starting from 1]
[View receptor structure]
|
IKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRY
LSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHN
ILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLD
TIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDEN
KRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDD
ENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDP
VPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGD
ELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACI
GQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSK
KIPL |
|
|
| Ligand ID | OPF |
| InChI | InChI=1S/C21H30N2O4/c1-2-3-4-8-13-19(24)23-14-9-12-18(23)20(25)22-17(21(26)27)15-16-10-6-5-7-11-16/h5-7,10-11,17-18H,2-4,8-9,12-15H2,1H3,(H,22,25)(H,26,27)/t17-,18-/m0/s1 |
| InChIKey | KCUINPWAPBBNCA-ROUUACIJSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CCCCCCC(=O)N1CCCC1C(=O)NC(Cc2ccccc2)C(=O)O | | OpenEye OEToolkits 2.0.7 | CCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)O | | CACTVS 3.385 | CCCCCCC(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)C(O)=O | | CACTVS 3.385 | CCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(O)=O |
|
| Formula | C21 H30 N2 O4 |
| Name | (2S)-2-[[(2S)-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid;
N-enanthoyl-L-prolyl-L-phenylalanine |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 6l1a Chain B Residue 504
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
| Catalytic site (original residue number in PDB) |
T268 F393 C400 |
| Catalytic site (residue number reindexed from 1) |
T267 F392 C399 |
| Enzyme Commision number |
1.14.14.1: unspecific monooxygenase.
1.6.2.4: NADPH--hemoprotein reductase. |
|
|
|
|
|
