2026-06-20_00000228|ligand|9RLB

Crystal structure of FGD2 from Mycobacterium tuberculosis in complex with TEW and Para isopropylaniline (fragment a6-11); X-ray diffraction 1.89Å

Protein #1 332 residues (97% resolved)

Raw Sequence ...

GSSGPTPTPEPASRGVGVVLSHEQFRTDRLVAHAQAAEQAGFRYVWASDHLQPWQDNEGHSMFPWLTLALVGNSTSSILFGTGVTCPIYRYHPATVAQAFASLAILNPGRVFLGLGTGERLNEQAATDTFGNYRERHDRLIEAIVLIRQLWSGERISFTGHYFRTDELKLYDTPAMPPPIFVAASGPQSATLAGRYGDGWIAQARDINDAKLLAAFAAGAQAAGRDPTTLGKRAELFAVVGDDKAAARAADLWRFTAGAVDQPNPVEIQRAAESNPIEKVLANWAVGTDPGVHIGAVQAVLDAGAVPFLHFPQDDPITAIDFYRTNVLPELR

Canonical Sequence ...

Non polymer #2 BR

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

SMILES: [Br-]

[Br-]

Non polymer #3 CL

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

SMILES: [Cl-]

[Cl-]

Non polymer #4 IMD

InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1

SMILES: c1c[nH+]c[nH]1

c1c[nH+]c[nH]1

Non polymer #5 ISO

InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3

SMILES: CC(C)c1ccc(cc1)N

CC(C)c1ccc(cc1)N

Non polymer #6 MES

InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

SMILES: C1COCC[NH+]1CCS(=O)(=O)[O-]

C1COCC[NH+]1CCS(=O)(=O)[O-]

Non polymer #7 MPD

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

SMILES: C[C@@H](CC(C)(C)O)O

C[C@@H](CC(C)(C)O)O

Non polymer #8 TEW

InChI=1S/O6Te.H2O.17O.6W/c1-7(2,3,4,5)6;;;;;;;;;;;;;;;;;;;;;;;;/h;1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;6*-1;;;;;;+1/p-1

SMILES: [O-]=[W]123(O[W]45(=O)(O1[Te]6789O2[W]1(=O)(O3)(O6[W]2(=O)(O1)(O7[W]1(=O)(O2)(O8[W](=O)(O94)(O5)(O1)[O-])[O-])[O-])[O-])[O-])[O]

[O-]=[W]123(O[W]45(=O)(O1[Te]6789O2[W]1(=O)(O3)(O6[W]2(=O)(O1)(O7[W]1(=O)(O2)(O8[W](=O)(O94)(O5)(O1)[O-])[O-])[O-])[O-])[O-])[O]

Biounit #1 homo-dimer

Reference