2024-01-20_00000094|ligand|8CKE

PBP AccA from A.tumefaciens C58 in complex with agrocinopine A in space group I222; X-ray diffraction 1.30Å

Protein #1 491 residues (100% resolved)

Raw Sequence ...

ERRALRLGVNGLPNSLEPVNAISNVGPRIVNQIFDTLIARDFFAKGAPGNAIDLVPALAESWERIDEKSVRFKLRQKVMFHDGVELTADDVAYTFSSERLWGPEAIKKIPLGKSYSLDFDEPVVEDKYTVTLRTKTPSYLIETFVASWMSRIVPKEYYKKLGAVDFGNKPVGTGPYKFVEFVAGDRVVLEANDAYWGPKPTASKITYQIVAEPATRVAGLISGEYDIITTLTPDDIQLINSYPDLETRGTLIENFHMFTFNMNQEVFKDKKLRRALALAVNRPIMVEALWKKQASIPAGFNFPNYGETFDPKRKAMEYNVEEAKRLVKESGYDGTPITYHTMGNYYANAMPALMMMIEMWKQIGVNVVMKTYAPGSFPPDNQTWMRNWSNGQWMTDAYATIVPEFGPNGQVQKRWGWKAPAEFNELCQKVTVLPNGKERFDAYNRMRDIFEEEAPAVILYQPYDVYAARKDVHWKPVSFEMMEFRNNLSFG

Canonical Sequence ...

Non polymer #2 ACT

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1

SMILES: CC(=O)[O-]

CC(=O)[O-]

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 LAO

InChI=1S/C5H11O8P/c6-2-1-12-5(8)4(3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m0/s1

SMILES: C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)OP(=O)(O)O)O)O

C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)OP(=O)(O)O)O)O

Non polymer #5 VDF

InChI=1S/C5H11O8P/c6-2-1-12-5(8)4(3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5-/m0/s1

SMILES: C1[C@@H]([C@@H]([C@H]([C@H](O1)O)OP(=O)(O)O)O)O

C1[C@@H]([C@@H]([C@H]([C@H](O1)O)OP(=O)(O)O)O)O

Biounit #1 hetero-1-2-mer

Reference