2024-05-11_00000193|medium|8Q5W

MgADP-bound Fe protein of the molybdenum nitrogenase from Methanocaldococcus infernus; X-ray diffraction 2.49Å

Protein #1 284 residues (99% resolved)

Raw Sequence ...

MSFDEIAPNAKKVAIYGKGGIGKSTTTQNTAAALAYYYKLKGMIHGCDPKADSTRMILHGKPQETVMDVLREEGEEGVTLEKVRKVGFCGIYCVESGGPEPGVGCAGRGVITAVNLMKELGGYPDDLDFLFFDVLGDVVCGGFAMPLRDGLAKEIYIVSSGEMMALYAANNIAKGILKYAEQSGVRLGGIICNSRNVDGERELMEEFCDKLGTKLIHFIPRDNIVQKAEFNKMTVVEFAPDHPQALEYKKLGKKIMDNDELVIPTPLSMDELEKLVEKYGLYDK

Canonical Sequence ...

Non polymer #2 ADP

InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

SMILES: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N

c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N

Non polymer #3 CL

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Non polymer #4 EDO

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

SMILES: C(CO)O

C(CO)O

Non polymer #5 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Non polymer #6 NO3

InChI=1S/NO3/c2-1(3)4/q-1

SMILES: [N+](=O)([O-])[O-]

[N+](=O)([O-])[O-]

Non polymer #7 SF4

InChI=1S/4Fe.4S

SMILES: [S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45

[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45

Reference