BMRB: 19664

Structure of EcDsbA-sulfonamide complex

Authors

Williams, M.L., Mohanty, B., Doak, B.C., Vazirani, M., Bermel, W., Chalmers, D.K., Simpson, J.S., King, G.F., Mobli, M., Scanlon, M.J.

Assembly

EcDsbA-sulfonamide complex

Entity

1. EcDsbA (polymer, Thiol state: all disulfide bound), 188 monomers, 21003.63 Da Detail

AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PHCYQFEEVL HISDNVKKKL PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEK

2. 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid (non-polymer), 403.192 Da

Total weight

21406.822 Da

Max. entity weight

21003.63 Da

Entity Connection

disulfide 1 Detail

---

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS30:SG	1:CYS33:SG

Source organism

Escherichia coli

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 42.6 %, Completeness: 15.2 %, Completeness (bb): 8.8 % Detail

Download

• NMR-STAR v3.1 (partial)
• BMRB/XML (partial)
• CSV
• TSV

Polymer type: polypeptide(L)

	Total	1H	13C
All	15.2 % (304 of 2005)	13.9 % (159 of 1143)	16.8 % (145 of 862)
Backbone	8.8 % (82 of 933)	7.9 % (30 of 382)	9.4 % (52 of 551)
Sidechain	20.0 % (249 of 1247)	17.0 % (129 of 761)	24.7 % (120 of 486)
Aromatic	0.0 % (0 of 208)	0.0 % (0 of 105)	0.0 % (0 of 103)
Methyl	97.5 % (199 of 204)	97.1 % (99 of 102)	98.0 % (100 of 102)

1. EcDsbA

AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PHCYQFEEVL HISDNVKKKL PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEK

Show sample condition

Sample

Solvent system 100% D2O, Pressure 1 atm, Temperature 300 K, pH 6.8, Details EcDsbA-sulfonamide complex

#	Name	Isotope labeling	Type	Concentration
1	EcDsbA	[U-100% 13C; U-100% 15N]		0.4 mM
2	sulfonamide	natural abundance		1.5 mM
3	D2O	[U-100% 2H]		100 %

Hide sample codition

Protein Blocks Logo

Calculated from 10 models in PDB: 2NDO, Strand ID: A Detail

---

Release date

2014-01-01

Citation

Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data
Mohanty, B., Williams, M.L., Mohanty, B., Williams, M.L.
J. Biomol. NMR (2016), 66, 195-208, PubMed 27778134 , DOI 10.1007/s10858-016-0067-4 , Abstract

Related entities 1. EcDsbA, : 1 : 101 : 2 : 20 entities Detail

Experiments performed 2 experiments Detail