BMRB: 25874

A key amino acid in the control of different functional behavior within the triheme cytochrome family from Geobacter sulfurreducens

Authors

Dantas, J.M., Simoes, T., Bruix, M., Salgueiro, C.A.

Assembly

L6F polypeptide

Entity

1. L6F polypeptide, entity 1 (polymer, Thiol state: all other bound), 71 monomers, 7758.978 Da Detail

ADDIVFKAKN GDVKFPHKAH QKAVPDCKKC HEKGPGKIEG FGKEMAHGKG CKGCHEEMKK GPTKCGECHK K

2. L6F polypeptide, entity HEM (non-polymer), 616.487 × 3 Da

Total weight

9608.439 Da

Max. entity weight

7758.978 Da

Entity Connection

thioether 6, metal coordination 6 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	metal coordination	sing	1:HIS17:NE2	2:HEM1:FE
2	metal coordination	sing	1:HIS31:NE2	2:HEM1:FE
3	metal coordination	sing	1:HIS20:NE2	2:HEM1:FE
4	metal coordination	sing	1:HIS55:NE2	2:HEM1:FE
5	metal coordination	sing	1:HIS47:NE2	2:HEM1:FE
6	metal coordination	sing	1:HIS69:NE2	2:HEM1:FE
7	thioether	sing	1:CYS27:SG	2:HEM1:CAB
8	thioether	sing	1:CYS30:SG	2:HEM1:CAC
9	thioether	sing	1:CYS51:SG	2:HEM1:CAB
10	thioether	sing	1:CYS54:SG	2:HEM1:CAC
11	thioether	sing	1:CYS65:SG	2:HEM1:CAB
12	thioether	sing	1:CYS68:SG	2:HEM1:CAC

Source organism

Geobacter sulfurreducens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 89.3 %, Completeness (bb): 98.1 % Detail

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Polymer type: polypeptide(L)

	Total	1H	15N
All	89.3 % (457 of 512)	87.8 % (389 of 443)	98.6 % (68 of 69)
Backbone	98.1 % (211 of 215)	98.0 % (145 of 148)	98.5 % (66 of 67)
Sidechain	82.8 % (246 of 297)	82.7 % (244 of 295)	100.0 % (2 of 2)
Aromatic	85.2 % (23 of 27)	85.2 % (23 of 27)
Methyl	100.0 % (16 of 16)	100.0 % (16 of 16)

1. entity 1

ADDIVFKAKN GDVKFPHKAH QKAVPDCKKC HEKGPGKIEG FGKEMAHGKG CKGCHEEMKK GPTKCGECHK K

Show sample condition

Sample #1

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1

#	Name	Isotope labeling	Type	Concentration
1	L6F polypeptide	natural abundance		1 mM
2	PROTOPORPHYRIN IX CONTAINING FE	natural abundance		3 mM
3	sodium phosphate	natural abundance		45 mM
4	sodium azide	natural abundance		0.04 %

Sample #2

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1

#	Name	Isotope labeling	Type	Concentration
5	L6F polypeptide	[U-100% 15N]		0.4 mM
6	PROTOPORPHYRIN IX CONTAINING FE	natural abundance		3 mM
7	sodium phosphate	natural abundance		45 mM
8	sodium azide	natural abundance		0.04 %

Hide sample codition

Protein Blocks Logo

Calculated from 20 models in PDB: 2N91, Strand ID: A Detail

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Release date

2016-09-14

Citation

Unveiling the Structural Basis That Regulates the Energy Transduction Properties within a Family of Triheme Cytochromes from Geobacter sulfurreducens
Dantas, J.M., Simoes, T., Morgado, L.M., Caciones, C.M., Fernandes, A.P., Silva, M.A., Bruix, M., Pokkuluri, P., Salgueiro, C.A.
J. Phys. Chem. B (2016), 120, 10221-10233, PubMed 27603556 , DOI 10.1021/acs.jpcb.6b07059 , Abstract

Related entities 1. L6F polypeptide, entity 1, : 1 : 11 : 29 entities Detail

Experiments performed 4 experiments Detail