2025-01-11_00000288|ligand|9FFJ

Artificial metalloenzyme with a nickel-based 1,10-phenanthroline cofactor and streptavidin N49M-S112V mutant; X-ray diffraction 1.27Å

Protein #1 159 residues (76% resolved)

Raw Sequence ...

MASMTGGQQMGRDQAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGMAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTVGTTEANAWKSTLVGHDTFTKVKPSAASIDAAKKAGVNNGNPLDAVQQ

Canonical Sequence ...

MASMTGGQQMGRDQAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGMAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTVGTTEANAWKSTLVGHDTFTKVKPSAASIDAAKKAGVNNGNPLDAVQQ

Non polymer #2 A1ICD

InChI=1S/C24H27N5O2S.Ni.2H2O.2O/c1-29(20(30)7-3-2-6-19-23-18(14-32-19)27-24(31)28-23)13-16-10-12-26-22-17(16)9-8-15-5-4-11-25-21(15)22;;;;;/h4-5,8-12,18-19,23H,2-3,6-7,13-14H2,1H3,(H2,27,28,31);;21H2;;/q;+4;;;2-1/p-2/t18-,19-,23-;;;;;/m0...../s1

InChI=1S/C24H27N5O2S.Ni.2H2O.2O/c1-29(20(30)7-3-2-6-19-23-18(14-32-19)27-24(31)28-23)13-16-10-12-26-22-17(16)9-8-15-5-4-11-25-21(15)22;;;;;/h4-5,8-12,18-19,23H,2-3,6-7,13-14H2,1H3,(H2,27,28,31);;2*1H2;;/q;+4;;;2*-1/p-2/t18-,19-,23-;;;;;/m0...../s1

SMILES: CN(Cc1cc[n+]2c3c1ccc4c3[n+](ccc4)[Ni]2(O)(O)([O-])[O-])C(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6

CN(Cc1cc[n+]2c3c1ccc4c3[n+](ccc4)[Ni]2(O)(O)([O-])[O-])C(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6

Non polymer #3 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

SMILES: C(CO)O

C(CO)O

Non polymer #4 NH4

InChI=1S/H3N/h1H3/p+1

SMILES: [NH4+]

[NH4+]

Non polymer #5 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

SMILES: C(COCCO)O

C(COCCO)O

Biounit #1 homo-tetramer

Reference