2024-08-03_00000276|ligand|8YKU

PaThiL in complex with AMP-PNP and TMP; X-ray diffraction 2.17Å

Protein #1 344 residues (88% resolved)

Raw Sequence ...

MHHHHHHSSGVDLGTENLYFQSMGEFELIRRFFAAAACAAPAADVALGIGDDCALLAPPAGEQLAVSTDTLVEGVHFPAGCDPFLLAQRALAVSASDLAAMGAAPLAFTLALTLPQADAEWLQGFARGLDAMARQCGLALVGGDTTRGPLSMTLTVFGRVPAGQALTRAGARPGDLLCVGGPLGEAGAALELVLERRSAPAEVAEPLLARYWTPAPQFGLGLALRGKASAALDISDGLLADCGHIARASGVALLVECQRLQASAALSGLLAGEEALRQQLAAGDDYVLVFTLPPEYLGEIRAAWPAMAVIGRVEAGQGVHLLDADGKELIPAAAGYQHFGTQRD

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 ANP

InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1

InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/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)O[P@@](=O)(NP(=O)(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)O[P@@](=O)(NP(=O)(O)O)O)O)O)N

Non polymer #4 CA

InChI=1S/Ca/q+2

SMILES: [Ca+2]

[Ca+2]

Non polymer #5 EDO

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

SMILES: C(CO)O

C(CO)O

Non polymer #6 PEG

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

SMILES: C(COCCO)O

C(COCCO)O

Non polymer #7 PG4

InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2

SMILES: C(COCCOCCOCCO)O

C(COCCOCCOCCO)O

Non polymer #8 TPS

InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1

SMILES: Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O

Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O

Biounit #1 homo-dimer

Reference