2025-05-03_00000052
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medium
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9CTE
De novo design of protein catalysts for new-to-nature reactions;
X-ray diffraction 2.26Å
Protein #1
132 residues (83% resolved)
Raw Sequence ...
MGSSHHHHHHGSGENLYFQSGGTTNDEEIARKLKQTADEAIQLFQRLREIFDKGDDDSFEQVLEELEEALQKHRQLANNARKNGAPTTDLANLGNRFVQLFQRFREAWDKGDKDSLEQILEELEQVAQKVIS
Canonical Sequence ...
MGSSHHHHHHGSGENLYFQSGGTTNDEEIARKLKQTADEAIQLFQRLREIFDKGDDDSFEQVLEELEEALQKHRQLANNARKNGAPTTDLANLGNRFVQLFQRFREAWDKGDKDSLEQILEELEQVAQKVIS
Non polymer #2
CL
InChI=1S/ClH/h1H/p-1
InChI=1S/ClH/h1H/p-1
SMILES: [Cl-]
[Cl-]
Non polymer #3
WUP
InChI=1S/C32H20N4.Fe/c1-3-7-21(8-4-1)31-27-15-11-23(33-27)19-25-13-17-29(35-25)32(22-9-5-2-6-10-22)30-18-14-26(36-30)20-24-12-16-28(31)34-24;/h1-20H;/q-2;+2/b23-19-,24-20-,25-19-,26-20-,31-27-,31-28-,32-29-,32-30-;
InChI=1S/C32H20N4.Fe/c1-3-7-21(8-4-1)31-27-15-11-23(33-27)19-25-13-17-29(35-25)32(22-9-5-2-6-10-22)30-18-14-26(36-30)20-24-12-16-28(31)34-24;/h1-20H;/q-2;+2/b23-19-,24-20-,25-19-,26-20-,31-27-,31-28-,32-29-,32-30-;
SMILES: c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C=C8[N]5=C(C=C8)C(=C9N6C(=C4)C=C9)c1ccccc1
c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C=C8[N]5=C(C=C8)C(=C9N6C(=C4)C=C9)c1ccccc1
Biounit #1
monomer
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Model
Reference
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