BMRB Entry 50696

Name: CD11b I-domain
Published: 2021-02-15

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50696

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

CD11b I-domain

Deposition date:

2021-01-06

Original release date:

2021-02-15

Authors:

Hallenbeck, Kenneth; Arkin, Michelle

Citation:

Citation: Woldeye, Rahel; Hallenbeck, Kenneth; Pfaff, Samual; Lee, Gregory; Cortez, Saul; Kelly, Mark; Akassoglou, Katerina; Arkin, Michelle; Fraser, James. "Divergent conformational dynamics controls allosteric ligand accessibility across evolutionarily related I-domain-containing integrins" .

Assembly members:

Assembly members:
entity_1, polymer, 200 residues, 22804 Da.
MAGNESIUM ION, non-polymer, 24.305 Da.

Natural source:

Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET15b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GHMQEDSDIAFLIDGSGSII PHDFRRMKEFVSTVMEQLKK SKTLFSLMQYSEEFRIHFTF KEFQNNPNPRSLVKPITQLL GRTHTATGIRKVVRELFNIT NGARKNAFKILVVITDGEKF GDPLGYEDVIPEADREGVIR YVIGVGDAFRSEKSRQELNT IASKPPRDHVFQVNNFEALK TIQNQLREKIFAIEGTQTGS

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
- assigned_chemical_shifts_2

Data type	Count
13C chemical shifts	152
15N chemical shifts	275
1H chemical shifts	276

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CD11b I-domain	1
2	MG ion	2

Entities:

Entity 1, CD11b I-domain 200 residues - 22804 Da.

1	GLY	HIS	MET	GLN	GLU	ASP	SER	ASP	ILE	ALA
2	PHE	LEU	ILE	ASP	GLY	SER	GLY	SER	ILE	ILE
3	PRO	HIS	ASP	PHE	ARG	ARG	MET	LYS	GLU	PHE
4	VAL	SER	THR	VAL	MET	GLU	GLN	LEU	LYS	LYS
5	SER	LYS	THR	LEU	PHE	SER	LEU	MET	GLN	TYR
6	SER	GLU	GLU	PHE	ARG	ILE	HIS	PHE	THR	PHE
7	LYS	GLU	PHE	GLN	ASN	ASN	PRO	ASN	PRO	ARG
8	SER	LEU	VAL	LYS	PRO	ILE	THR	GLN	LEU	LEU
9	GLY	ARG	THR	HIS	THR	ALA	THR	GLY	ILE	ARG
10	LYS	VAL	VAL	ARG	GLU	LEU	PHE	ASN	ILE	THR
11	ASN	GLY	ALA	ARG	LYS	ASN	ALA	PHE	LYS	ILE
12	LEU	VAL	VAL	ILE	THR	ASP	GLY	GLU	LYS	PHE
13	GLY	ASP	PRO	LEU	GLY	TYR	GLU	ASP	VAL	ILE
14	PRO	GLU	ALA	ASP	ARG	GLU	GLY	VAL	ILE	ARG
15	TYR	VAL	ILE	GLY	VAL	GLY	ASP	ALA	PHE	ARG
16	SER	GLU	LYS	SER	ARG	GLN	GLU	LEU	ASN	THR
17	ILE	ALA	SER	LYS	PRO	PRO	ARG	ASP	HIS	VAL
18	PHE	GLN	VAL	ASN	ASN	PHE	GLU	ALA	LEU	LYS
19	THR	ILE	GLN	ASN	GLN	LEU	ARG	GLU	LYS	ILE
20	PHE	ALA	ILE	GLU	GLY	THR	GLN	THR	GLY	SER

Entity 2, MG ion - Mg - 24.305 Da.

1

MG

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HN(COCA)CB	sample_1	isotropic	sample_conditions_1

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks

BMRB Entry 50696

Additional metadata:

Assembly:

Entities:

Samples:

Experiments:

Software:

NMR spectrometers:

1	GLY	HIS	MET	GLN	GLU	ASP	SER	ASP	ILE	ALA
2	PHE	LEU	ILE	ASP	GLY	SER	GLY	SER	ILE	ILE
3	PRO	HIS	ASP	PHE	ARG	ARG	MET	LYS	GLU	PHE
4	VAL	SER	THR	VAL	MET	GLU	GLN	LEU	LYS	LYS
5	SER	LYS	THR	LEU	PHE	SER	LEU	MET	GLN	TYR
6	SER	GLU	GLU	PHE	ARG	ILE	HIS	PHE	THR	PHE
7	LYS	GLU	PHE	GLN	ASN	ASN	PRO	ASN	PRO	ARG
8	SER	LEU	VAL	LYS	PRO	ILE	THR	GLN	LEU	LEU
9	GLY	ARG	THR	HIS	THR	ALA	THR	GLY	ILE	ARG
10	LYS	VAL	VAL	ARG	GLU	LEU	PHE	ASN	ILE	THR
11	ASN	GLY	ALA	ARG	LYS	ASN	ALA	PHE	LYS	ILE
12	LEU	VAL	VAL	ILE	THR	ASP	GLY	GLU	LYS	PHE
13	GLY	ASP	PRO	LEU	GLY	TYR	GLU	ASP	VAL	ILE
14	PRO	GLU	ALA	ASP	ARG	GLU	GLY	VAL	ILE	ARG
15	TYR	VAL	ILE	GLY	VAL	GLY	ASP	ALA	PHE	ARG
16	SER	GLU	LYS	SER	ARG	GLN	GLU	LEU	ASN	THR
17	ILE	ALA	SER	LYS	PRO	PRO	ARG	ASP	HIS	VAL
18	PHE	GLN	VAL	ASN	ASN	PHE	GLU	ALA	LEU	LYS
19	THR	ILE	GLN	ASN	GLN	LEU	ARG	GLU	LYS	ILE
20	PHE	ALA	ILE	GLU	GLY	THR	GLN	THR	GLY	SER

1	GLY	HIS	MET	GLN	GLU	ASP	SER	ASP	ILE	ALA
2	PHE	LEU	ILE	ASP	GLY	SER	GLY	SER	ILE	ILE
3	PRO	HIS	ASP	PHE	ARG	ARG	MET	LYS	GLU	PHE
4	VAL	SER	THR	VAL	MET	GLU	GLN	LEU	LYS	LYS
5	SER	LYS	THR	LEU	PHE	SER	LEU	MET	GLN	TYR
6	SER	GLU	GLU	PHE	ARG	ILE	HIS	PHE	THR	PHE
7	LYS	GLU	PHE	GLN	ASN	ASN	PRO	ASN	PRO	ARG
8	SER	LEU	VAL	LYS	PRO	ILE	THR	GLN	LEU	LEU
9	GLY	ARG	THR	HIS	THR	ALA	THR	GLY	ILE	ARG
10	LYS	VAL	VAL	ARG	GLU	LEU	PHE	ASN	ILE	THR
11	ASN	GLY	ALA	ARG	LYS	ASN	ALA	PHE	LYS	ILE
12	LEU	VAL	VAL	ILE	THR	ASP	GLY	GLU	LYS	PHE
13	GLY	ASP	PRO	LEU	GLY	TYR	GLU	ASP	VAL	ILE
14	PRO	GLU	ALA	ASP	ARG	GLU	GLY	VAL	ILE	ARG
15	TYR	VAL	ILE	GLY	VAL	GLY	ASP	ALA	PHE	ARG
16	SER	GLU	LYS	SER	ARG	GLN	GLU	LEU	ASN	THR
17	ILE	ALA	SER	LYS	PRO	PRO	ARG	ASP	HIS	VAL
18	PHE	GLN	VAL	ASN	ASN	PHE	GLU	ALA	LEU	LYS
19	THR	ILE	GLN	ASN	GLN	LEU	ARG	GLU	LYS	ILE
20	PHE	ALA	ILE	GLU	GLY	THR	GLN	THR	GLY	SER

1	GLY	HIS	MET	GLN	GLU	ASP	SER	ASP	ILE	ALA
2	PHE	LEU	ILE	ASP	GLY	SER	GLY	SER	ILE	ILE
3	PRO	HIS	ASP	PHE	ARG	ARG	MET	LYS	GLU	PHE
4	VAL	SER	THR	VAL	MET	GLU	GLN	LEU	LYS	LYS
5	SER	LYS	THR	LEU	PHE	SER	LEU	MET	GLN	TYR
6	SER	GLU	GLU	PHE	ARG	ILE	HIS	PHE	THR	PHE
7	LYS	GLU	PHE	GLN	ASN	ASN	PRO	ASN	PRO	ARG
8	SER	LEU	VAL	LYS	PRO	ILE	THR	GLN	LEU	LEU
9	GLY	ARG	THR	HIS	THR	ALA	THR	GLY	ILE	ARG
10	LYS	VAL	VAL	ARG	GLU	LEU	PHE	ASN	ILE	THR
11	ASN	GLY	ALA	ARG	LYS	ASN	ALA	PHE	LYS	ILE
12	LEU	VAL	VAL	ILE	THR	ASP	GLY	GLU	LYS	PHE
13	GLY	ASP	PRO	LEU	GLY	TYR	GLU	ASP	VAL	ILE
14	PRO	GLU	ALA	ASP	ARG	GLU	GLY	VAL	ILE	ARG
15	TYR	VAL	ILE	GLY	VAL	GLY	ASP	ALA	PHE	ARG
16	SER	GLU	LYS	SER	ARG	GLN	GLU	LEU	ASN	THR
17	ILE	ALA	SER	LYS	PRO	PRO	ARG	ASP	HIS	VAL
18	PHE	GLN	VAL	ASN	ASN	PHE	GLU	ALA	LEU	LYS
19	THR	ILE	GLN	ASN	GLN	LEU	ARG	GLU	LYS	ILE
20	PHE	ALA	ILE	GLU	GLY	THR	GLN	THR	GLY	SER