9TSN

ProteinMPNN mutated KREP domain of PF3D7_1343700 (PfK13-KREP, 59,4% sequence identity)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C (A, B, C)	Kelch protein	polymer	306	34079.9	3	UniProt (A0A077LQB4)	Plasmodium falciparum 3D7	Putative kelch protein K13
2	D (A)	(R,R)-2,3-BUTANEDIOL	non-polymer		90.1	1	Chemie (BU3) PubChem (225936)
3	E (C)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
4	F (C)	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		122.1	1	Chemie (TRS) PubChem (3777159)
5	G, H, I (A, B, C)	water	water		18.0	375	Chemie (HOH)

Sequence modifications

A, B, C: 4 - 289 (UniProt: A0A077LQB4)

PDB	External Database	Details
Met 1	-	initiating methionine
Ser 2	-	expression tag
Gly 3	-	expression tag
Ser 5	Pro 441	engineered mutation
His 6	Phe 442	engineered mutation
Ile 9	Val 445	engineered mutation
Tyr 10	Phe 446	engineered mutation
Val 11	Cys 447	engineered mutation
Asn 16	Asp 452	engineered mutation
Val 24	Met 460	engineered mutation
Val 26	Leu 462	engineered mutation
Tyr 27	Leu 463	engineered mutation
Trp 29	Ile 465	engineered mutation
Glu 30	Ser 466	engineered mutation
Asn 31	Gln 467	engineered mutation
Asn 32	Gln 468	engineered mutation
Lys 33	Cys 469	engineered mutation
Val 35	Arg 471	engineered mutation
Lys 36	Met 472	engineered mutation
Gly 37	Cys 473	engineered mutation
Phe 40	Met 476	engineered mutation
Lys 41	Ser 477	engineered mutation
Pro 43	Lys 479	engineered mutation
Arg 44	Lys 480	engineered mutation
Phe 50	Ala 486	engineered mutation
Lys 55	Phe 491	engineered mutation
Ile 56	Leu 492	engineered mutation
Ile 58	Val 494	engineered mutation
Ala 59	Phe 495	engineered mutation
Asp 70	Phe 506	engineered mutation
Thr 71	Glu 507	engineered mutation
Ile 74	Val 510	engineered mutation
Pro 77	Arg 513	engineered mutation
Lys 78	Leu 514	engineered mutation
Glu 79	Arg 515	engineered mutation
Asn 80	Asp 516	engineered mutation
Lys 81	Val 517	engineered mutation
Ser 83	Tyr 519	engineered mutation
Asp 84	Val 520	engineered mutation
Gly 85	Ser 521	engineered mutation
Pro 86	Ser 522	engineered mutation
Lys 87	Asn 523	engineered mutation
Leu 89	Asn 525	engineered mutation
Val 90	Ile 526	engineered mutation
Ala 96	Cys 532	engineered mutation
Tyr 99	Thr 535	engineered mutation
Leu 100	Ser 536	engineered mutation
Lys 103	Arg 539	engineered mutation
Val 106	Cys 542	engineered mutation
Asn 117	Pro 553	engineered mutation
Ser 118	Asn 554	engineered mutation
Pro 124	His 560	engineered mutation
Glu 125	Arg 561	engineered mutation
Lys 126	Met 562	engineered mutation
Asn 127	Lys 563	engineered mutation
Glu 128	Ala 564	engineered mutation
Ile 130	Val 566	engineered mutation
Pro 131	Glu 567	engineered mutation
Lys 136	Asn 572	engineered mutation
Ala 138	Pro 574	engineered mutation
Ala 143	Met 579	engineered mutation
Ser 144	Cys 580	engineered mutation
Ala 145	Val 581	engineered mutation
Asn 148	Asp 584	engineered mutation
Asp 169	Glu 605	engineered mutation
Ala 171	Lys 607	engineered mutation
Thr 172	Met 608	engineered mutation
Thr 174	Lys 610	engineered mutation
Thr 176	Glu 612	engineered mutation
Thr 177	Gln 613	engineered mutation
Val 180	Tyr 616	engineered mutation
Pro 181	Ala 617	engineered mutation
Ile 184	Glu 620	engineered mutation
Pro 185	Ala 621	engineered mutation
Val 193	Asn 629	engineered mutation
Ser 194	Tyr 630	engineered mutation
Gly 195	Leu 631	engineered mutation
Asp 196	Asn 632	engineered mutation
Lys 197	Gln 633	engineered mutation
Leu 198	Ile 634	engineered mutation
Ile 201	Val 637	engineered mutation
Asn 207	Glu 643	engineered mutation
Asn 212	Asp 648	engineered mutation
Asp 213	Ser 649	engineered mutation
Met 216	Gln 652	engineered mutation
Asp 218	Gln 654	engineered mutation
Glu 220	Phe 656	engineered mutation
Lys 221	Asn 657	engineered mutation
Glu 223	Arg 659	engineered mutation
Ser 225	Gln 661	engineered mutation
Ile 227	Leu 663	engineered mutation
Pro 229	Gly 665	engineered mutation
Met 230	Val 666	engineered mutation
Ile 232	Glu 668	engineered mutation
Pro 233	Lys 669	engineered mutation
Arg 234	Lys 670	engineered mutation
Ser 239	Ala 675	engineered mutation
Ser 241	Thr 677	engineered mutation
Pro 243	Ser 679	engineered mutation
Asn 244	Asp 680	engineered mutation
Phe 246	Tyr 682	engineered mutation
Val 248	Ile 684	engineered mutation
Glu 259	Ser 695	engineered mutation
Thr 260	Cys 696	engineered mutation
Tyr 261	His 697	engineered mutation
Arg 262	Phe 698	engineered mutation
Tyr 263	Phe 699	engineered mutation
Asp 264	Ser 700	engineered mutation
Ala 266	Asp 702	engineered mutation
Lys 269	Glu 705	engineered mutation
Thr 271	Gln 707	engineered mutation
Lys 272	Leu 708	engineered mutation
Glu 273	Gly 709	engineered mutation
Ala 274	Pro 710	engineered mutation
Pro 275	Ser 711	engineered mutation
Thr 278	Val 714	engineered mutation
Ala 284	Ser 720	engineered mutation
Val 287	Ile 723	engineered mutation
Val 288	Ala 724	engineered mutation
Asn 290	-	expression tag
Gly 291	-	expression tag
Ser 292	-	expression tag
Gly 293	-	expression tag
Ser 294	-	expression tag
His 295	-	expression tag
His 296	-	expression tag
Trp 297	-	expression tag
Gly 298	-	expression tag
Ser 299	-	expression tag
Thr 300	-	expression tag
His 301	-	expression tag
His 302	-	expression tag
His 303	-	expression tag
His 304	-	expression tag
His 305	-	expression tag
His 306	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	102239.7
Non-Polymers*	Number of molecules	3
	Total formula weight	274.3
All*	Total formula weight	102514.1

*Water molecules are not included.