2024-02-10_00000127|ligand|8RDX

PGGtase I in complex with probe BAY-6092; X-ray diffraction 3.67Å

Protein #1 314 residues (100% resolved)

Raw Sequence ...

FLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHS

Canonical Sequence ...

Protein #2 346 residues (100% resolved)

Raw Sequence ...

LDFLRDRHVRFFQRCLQVLPERYSSLETSRLTIAFFALSGLDMLDSLDVVNKDDIIEWIYSLQVLPTEDRSNLDRCGFRGSSYLGIPFNPSKNPGTAHPYDSGHIAMTYTGLSCLIILGDDLSRVDKEACLAGLRALQLEDGSFCAVPEGSENDMRFVYCASCICYMLNNWSGMDMKKAISYIRRSMSYDNGLAQGAGLESHGGSTFCGIASLCLMGKLEEVFSEKELNRIKRWCIMRQQNGYHGRPNKPVDTCYSFWVGATLKLLKIFQYTNFEKNRNYILSTQDRLVGGFAKWPDSHPDALHAYFGICGLSLMEESGICKVHPALNVSTRTSERLRDLHQSWKT

Canonical Sequence ...

Non polymer #3 A1HZ4

InChI=1S/C26H29F3N2O4/c1-34-21-11-7-6-10-19(21)20-17-30-22(32)16-24(20)12-14-31(15-13-24)23(33)25(35-2,26(27,28)29)18-8-4-3-5-9-18/h3-11,20H,12-17H2,1-2H3,(H,30,32)/t20-,25+/m0/s1

SMILES: COc1ccccc1[C@@H]2CNC(=O)CC23CCN(CC3)C(=O)[C@](c4ccccc4)(C(F)(F)F)OC

COc1ccccc1[C@@H]2CNC(=O)CC23CCN(CC3)C(=O)[C@](c4ccccc4)(C(F)(F)F)OC

Non polymer #4 CL

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

SMILES: [Cl-]

[Cl-]

Non polymer #5 DPO

InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4

SMILES: [O-]P(=O)([O-])OP(=O)([O-])[O-]

[O-]P(=O)([O-])OP(=O)([O-])[O-]

Non polymer #6 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Reference