2025-06-07_00000358|ligand|9KVL

Neutron and X-ray joint refined structure of a copper-containing nitrite reductase (C135A mutant) in complex with nitrite; X-ray diffraction, neutron diffraction 1.70Å
Protein #1 300 residues (100% resolved)

NVIAAHKGVNQAPVPLKMERVGPHDVHIEMTAQITDIEIDKGKIYKAWTFNGQAPGPLVVVNEGDTIHFTLKNMDPVVPHSMDFHAVHASPSKDFIDVMPNKSGTFTYPANKPGVFMYHAGTKPVLQHIANGMHGVIIVKPKNGYPTDKEVDREYVLIQNEWYKYNDMNDFQNGVPSYVVFSSKALKPGDPNTNGDTFTLKEKPLLAKVGEKIRLYINNVGPNEVSSFHVVGTVFDDVYLDGNPNNHLQGMQTVMLPASGGAVVEFTVTRPGTYPIVTHQFNHAQKGAVAMLKVTETGED

NVIAAHKGVNQAPVPLKMERVGPHDVHIEMTAQITDIEIDKGKIYKAWTFNGQAPGPLVVVNEGDTIHFTLKNMDPVVPHSMDFHAVHASPSKDFIDVMPNKSGTFTYPANKPGVFMYHAGTKPVLQHIANGMHGVIIVKPKNGYPTDKEVDREYVLIQNEWYKYNDMNDFQNGVPSYVVFSSKALKPGDPNTNGDTFTLKEKPLLAKVGEKIRLYINNVGPNEVSSFHVVGTVFDDVYLDGNPNNHLQGMQTVMLPASGGAVVEFTVTRPGTYPIVTHQFNHAQKGAVAMLKVTETGED
Non polymer #2 CU

InChI=1S/Cu/q+2

[Cu+2]
Non polymer #3 DOD

InChI=1S/H2O/h1H2/i/hD2

[2H]O[2H]
Non polymer #4 MPD

InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1

C[C@@H](CC(C)(C)O)O
Non polymer #5 MRD

InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m1/s1

C[C@H](CC(C)(C)O)O
Non polymer #6 NO2

InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1

N(=O)[O-]
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Reference