BMRB Entry 34783

Name: Macrophage inhibitory factor (MIF) in complex with small molecule PAV174
Published: 2024-01-31

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PDB ID: 8ca0
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34783
MolProbity Validation Chart

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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:

Macrophage inhibitory factor (MIF) in complex with small molecule PAV174

Deposition date:

2023-01-24

Original release date:

2024-01-31

Authors:

Mueller, A.; Torres, F.; Roland, R.; Korth, C.

Citation:

Citation: Mueller-Schiffmann, A.; Torres, F.; Kitaygorodskyy, A.; Ramani, A.; Alatza, A.; Tschirner, S.; Prikulis, I.; Yu, S.; Dey, D.; Mallesh, S.; Prasad, D.; Solas, D.; Bader, V.; Rozemuller, A.; Wray, S.; Gopalakrishnan, J.; Riek, R.; Lingappa, V.; Korth, C.. "Oxidized MIF is a drug target at the molecular intersection between immune activation and tau cellular pathology" .

Assembly members:

Assembly members:
entity_1, polymer, 114 residues, 12355.056 Da.
entity_2, non-polymer, 379.561 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: PMFIVNTNVPRASVPDGFLS ELTQQLAQATGKPPQYIAVH VVPDQLMAFGGSSEPCALCS LHSIGKIGGAQNRSYSKLLC GLLAERLRISPDRVYINYYD MNAANVGWNNSTFA

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	85

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1
2	unit_2	1
3	unit_3	1
4	unit_4	2

Entities:

Entity 1, unit_1 114 residues - 12355.056 Da.

1

PRO

MET

PHE

ILE

VAL

ASN

THR

ASN

VAL

PRO

2

ARG

ALA

SER

VAL

PRO

ASP

GLY

PHE

LEU

SER

3

GLU

LEU

THR

GLN

LEU

ALA

GLN

ALA

THR

4

GLY

LYS

PRO

GLN

TYR

ILE

ALA

VAL

HIS

5

VAL

PRO

ASP

GLN

LEU

MET

ALA

PHE

GLY

6

GLY

SER

GLU

PRO

CYS

ALA

LEU

CYS

SER

7

LEU

HIS

SER

ILE

GLY

LYS

ILE

GLY

ALA

8

GLN

ASN

ARG

SER

TYR

SER

LYS

LEU

CYS

9

GLY

LEU

ALA

GLU

ARG

LEU

ARG

ILE

SER

10

PRO

ASP

ARG

VAL

TYR

ILE

ASN

TYR

ASP

11

MET

ASN

ALA

ASN

VAL

GLY

TRP

ASN

12

SER

THR

PHE

ALA

Entity 2, unit_4 - C23 H29 N3 S - 379.561 Da.

1

VIU

Samples:

sample_1: MIF, [U-13C; U-15N], 1.0 mM; PAV 1.0 mM

sample_conditions_1: ionic strength: 20 mM; pH: 7.2; pressure: 1 Pa; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

CcpNmr Analysis, CCPN - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

HADDOCK, Alexandre Bonvin, University Utrecht - refinement

NMR spectrometers:

Bruker AVANCE NEO 700 MHz