6GR0

Petrobactin-binding engineered lipocalin in complex with gallium-petrobactin

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	Neutrophil gelatinase-associated lipocalin	polymer	174	20133.9	3	UniProt (P80188) Pfam (PF00061) In PDB	Homo sapiens (Human)	NGAL,25 kDa alpha-2-microglobulin-related subunit of MMP-9,Lipocalin-2,Oncogene 24p3,Siderocalin LCN2,p25
2	A, B, C	4-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-[2-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-4-oxidanylidene-butanoic acid	non-polymer		718.8	6	Chemie (F8W)
3	A, B, C	GALLIUM (III) ION	non-polymer		69.7	7	Chemie (GA)
4		water	water		18.0	184	Chemie (HOH)

Sequence modifications

A, B, C: 5 - 178 (UniProt: P80188)

PDB	External Database	Details
His 28	Gln 48	engineered mutation
Phe 36	Leu 56	engineered mutation
Glu 38	Gly 58	engineered mutation
Ile 40	Ala 60	engineered mutation
Gln 41	Ile 61	engineered mutation
Gln 42	Leu 62	engineered mutation
Pro 49	Gln 69	engineered mutation
Ile 52	Tyr 72	engineered mutation
Asn 68	Ser 88	engineered mutation
Ala 70	Leu 90	engineered mutation
Ser 71	Phe 91	engineered mutation
Asn 72	Arg 92	engineered mutation
Trp 73	Lys 93	engineered mutation
Glu 74	Lys 94	engineered mutation
Thr 77	Asp 97	engineered mutation
Arg 79	Trp 99	engineered mutation
Lys 81	Arg 101	engineered mutation
Ser 87	Cys 107	engineered mutation
Glu 96	Asn 116	engineered mutation
Arg 100	Tyr 120	engineered mutation
Met 103	Leu 123	engineered mutation
Thr 125	Lys 145	engineered mutation
Val 127	Ser 147	engineered mutation
Lys 132	Tyr 152	engineered mutation
Trp 134	Lys 154	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	60401.7
Non-Polymers*	Number of molecules	13
	Total formula weight	4800.8
All*	Total formula weight	65202.6

*Water molecules are not included.