7R3G

PROSS optimitzed variant of RhlR (75 mutations) in complex with the synthetic antagonist mBTL

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (B, A)	Regulatory protein RhlR	polymer	241	27797.6	2	UniProt (P54292) Pfam (PF03472) Pfam (PF00196)	Pseudomonas aeruginosa PAO1	Elastase modulator
2	C, D (B, A)	4-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]butanamide	non-polymer		358.3	2	Chemie (K5G)
3	E, F (B, A)	water	water		18.0	136	Chemie (HOH)

Sequence modifications

B, A: 1 - 241 (UniProt: P54292)

PDB	External Database	Details
Asp 9	Leu 9	engineered mutation
Glu 12	Asp 12	engineered mutation
Asp 13	Gly 13	engineered mutation
Ser 20	Pro 20	engineered mutation
Thr 22	His 22	engineered mutation
Glu 26	Gly 26	engineered mutation
Cys 46	Gly 46	engineered mutation
Pro 50	Thr 50	engineered mutation
Arg 57	Lys 57	engineered mutation
Ile 58	Thr 58	engineered mutation
Phe 59	Glu 59	engineered mutation
Met 60	Val 60	engineered mutation
Phe 61	His 61	engineered mutation
Asn 63	Thr 63	engineered mutation
Pro 66	Lys 66	engineered mutation
Gln 69	Leu 69	engineered mutation
His 71	Arg 71	engineered mutation
Ala 74	Met 74	engineered mutation
Phe 78	Gly 78	engineered mutation
Ile 80	Val 80	engineered mutation
Thr 83	Ala 83	engineered mutation
Arg 85	Leu 85	engineered mutation
His 86	Asn 86	engineered mutation
Cys 87	Gly 87	engineered mutation
Gly 91	Ser 91	engineered mutation
Asn 92	Glu 92	engineered mutation
His 93	Met 93	engineered mutation
Ile 94	Val 94	engineered mutation
Asp 99	Ser 99	engineered mutation
Ala 102	Asp 102	engineered mutation
Asp 103	Gln 103	engineered mutation
Ala 104	Ser 104	engineered mutation
Gln 105	Arg 105	engineered mutation
Glu 106	Met 106	engineered mutation
Asp 109	Asn 109	engineered mutation
Asp 110	Glu 110	engineered mutation
Tyr 114	Trp 114	engineered mutation
Arg 117	Cys 117	engineered mutation
His 118	Val 118	engineered mutation
His 122	Leu 122	engineered mutation
Ser 123	Pro 123	engineered mutation
Cys 124	Ile 124	engineered mutation
Met 125	Arg 125	engineered mutation
Gly 129	Asn 129	engineered mutation
Val 130	Leu 130	engineered mutation
Met 131	Leu 131	engineered mutation
Gly 132	Ser 132	engineered mutation
Phe 133	Val 133	engineered mutation
Ser 139	Asp 139	engineered mutation
Ser 140	Gln 140	engineered mutation
Pro 141	Gln 141	engineered mutation
Ala 142	Asn 142	engineered mutation
Pro 145	Ser 145	engineered mutation
His 146	Phe 146	engineered mutation
Leu 151	Ile 151	engineered mutation
Met 155	Leu 155	engineered mutation
Leu 158	Met 158	engineered mutation
His 163	Thr 163	engineered mutation
Thr 165	Lys 165	engineered mutation
Glu 168	Asp 168	engineered mutation
Asn 170	Glu 170	engineered mutation
Ser 173	Met 173	engineered mutation
Gln 175	Met 175	engineered mutation
Pro 176	Ser 176	engineered mutation
Gln 177	Asn 177	engineered mutation
Ile 179	Val 179	engineered mutation
Lys 183	His 183	engineered mutation
Arg 190	Gln 190	engineered mutation
Thr 197	Ser 197	engineered mutation
Ala 199	Gly 199	engineered mutation
Lys 203	Ile 203	engineered mutation
Gly 206	Ser 206	engineered mutation
Leu 216	His 216	engineered mutation
Asn 224	Asp 224	engineered mutation
Gln 230	Leu 230	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	55595.1
Non-Polymers*	Number of molecules	2
	Total formula weight	716.5
All*	Total formula weight	56311.7

*Water molecules are not included.