9TSM

ProteinMPNN mutated PF3D7_1475600 (PfBDP4-BRD, 77.8% sequence identity) in complex with GSK9311

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Bromodomain protein, putative	polymer	119	14443.7	1	UniProt (Q8IK82) Pfam (PF00439)	Plasmodium falciparum (malaria parasite P. falciparum)
2	B (A)	N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-N-ethyl-2-methoxy-benzamide	non-polymer		437.5	1	Chemie (8VI) PubChem (121232406)
3	C (A)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
4	D (A)	(R,R)-2,3-BUTANEDIOL	non-polymer		90.1	1	Chemie (BU3) PubChem (225936)
5	E (A)	water	water		18.0	321	Chemie (HOH)

Sequence modifications

A: 3 - 119 (UniProt: Q8IK82)

PDB	External Database	Details
Gly 1	-	expression tag
Pro 2	-	expression tag
Met 3	Asp 9	engineered mutation
Lys 5	Ile 11	engineered mutation
Ile 7	Glu 13	engineered mutation
Gln 8	Leu 14	engineered mutation
Glu 9	Lys 15	engineered mutation
Lys 10	Ser 16	engineered mutation
Gln 16	Thr 22	engineered mutation
Glu 17	Asn 23	engineered mutation
Phe 18	Leu 24	engineered mutation
Lys 61	Gln 67	engineered mutation
Lys 62	Asn 68	engineered mutation
Gly 63	Phe 69	engineered mutation
Glu 64	Lys 70	engineered mutation
Glu 69	Gln 75	engineered mutation
Lys 107	Asn 113	engineered mutation
Pro 108	Ile 114	engineered mutation
Asp 109	Lys 115	engineered mutation
Lys 110	Ile 116	engineered mutation
Glu 111	Gln 117	engineered mutation
Lys 112	Thr 118	engineered mutation
Trp 114	Tyr 120	engineered mutation
Lys 115	Met 121	engineered mutation
Ala 116	Asn 122	engineered mutation
Val 117	Ile 123	engineered mutation
Glu 118	His 124	engineered mutation
Glu 119	Leu 125	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	14443.7
Non-Polymers*	Number of molecules	3
	Total formula weight	589.7
All*	Total formula weight	15033.4

*Water molecules are not included.