4IAX

Engineered human lipocalin 2 (CL31) in complex with Y-DTPA

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Neutrophil gelatinase-associated lipocalin	polymer	188	21565.5	1	UniProt (P80188) Pfam (PF00061)	Homo sapiens (human)	NGAL, 25 kDa alpha-2-microglobulin-related subunit of MMP-9, Lipocalin-2, Oncogene 24p3, Siderocalin LCN2, p25
2	B (A)	N-{(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl}-N-{(2R)-2-[bis(carboxymethyl)amino]-3-[4-({[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]carbamothioyl}amino)phenyl]propyl}glycine	non-polymer		715.8	1	Chemie (LIZ)
3	C (A)	YTTRIUM (III) ION	non-polymer		88.9	1	Chemie (YT3)
4	D (A)	water	water		18.0	116	Chemie (HOH)

Sequence modifications

A: 1 - 178 (UniProt: P80188)

PDB	External Database	Details
His 28	Gln 48	engineered mutation
Gln 33	Val 53	engineered mutation
Arg 36	Leu 56	engineered mutation
Ala 41	Ile 61	engineered mutation
Pro 42	Leu 62	engineered mutation
Pro 43	Arg 63	engineered mutation
Met 44	Glu 64	engineered mutation
Pro 46	Lys 66	engineered mutation
Glu 47	Asp 67	engineered mutation
Leu 48	Pro 68	engineered mutation
Leu 49	Gln 69	engineered mutation
Leu 50	Lys 70	engineered mutation
Leu 51	Met 71	engineered mutation
Thr 52	Tyr 72	engineered mutation
Gln 54	Thr 74	engineered mutation
Thr 55	Ile 75	engineered mutation
Asp 65	Asn 85	engineered mutation
Ala 68	Ser 88	engineered mutation
Arg 70	Leu 90	engineered mutation
Met 75	Lys 95	engineered mutation
Glu 77	Asp 97	engineered mutation
Leu 79	Trp 99	engineered mutation
Thr 80	Ile 100	engineered mutation
Met 81	Arg 101	engineered mutation
Ser 86	Gly 106	engineered mutation
Pro 87	Cys 107	engineered mutation
Asn 99	Ser 119	engineered mutation
Phe 107	Leu 127	engineered mutation
Gln 127	Ser 147	engineered mutation
Ser 134	Lys 154	engineered mutation
Ser 136	Thr 156	engineered mutation
Leu 138	Tyr 158	engineered mutation
Ala 145	Thr 165	engineered mutation
Ser 179	-	expression tag
Ala 180	-	expression tag
Trp 181	-	expression tag
Ser 182	-	expression tag
His 183	-	expression tag
Pro 184	-	expression tag
Gln 185	-	expression tag
Phe 186	-	expression tag
Glu 187	-	expression tag
Lys 188	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	21565.5
Non-Polymers*	Number of molecules	2
	Total formula weight	804.7
All*	Total formula weight	22370.2

*Water molecules are not included.