BMRB Entry 25488

Name: NMR Solution Structure of the PRO Form of Human Matrilysin (proMMP-7) in Complex with Zwitterionic Membrane
Published: 2015-11-16

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PDB ID: 2mzh
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25488
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

NMR Solution Structure of the PRO Form of Human Matrilysin (proMMP-7) in Complex with Zwitterionic Membrane

Deposition date:

2015-02-12

Original release date:

2015-11-16

Authors:

Prior, Stephen; Steven, Van Doren

Citation:

Citation: Prior, Stephen; Fulcher, Yan; Koppisetti, Rama; Jurkevich, A.; Van Doren, Steven. "Charge-Triggered Membrane Insertion of Matrix Metalloproteinase-7, Supporter of Innate Immunity and Tumors" Structure 23, 2099-2110 (2015).
PubMed: 26439767

Assembly members:

Assembly members:
proMMP-7(E195A), polymer, 248 residues, 27702.492 Da.
CALCIUM ION, non-polymer, 40.078 Da.
ZINC ION, non-polymer, 65.409 Da.
1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, non-polymer, 678.940 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: pET28-a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
proMMP-7(E195A): LPQEAGGMSELQWEQAQDYL KRFYLYDSETKNANSLEAKL KEMQKFFGLPITGMLNSRVI EIMQKPRCGVPDVAEYSLFP NSPKWTSKVVTYRIVSYTRD LPHITVDRLVSKALNMWGKE IPLHFRKVVWGTADIMIGFA RGAHGDSYPFDGPGNTLAHA FAPGTGLGGDAHFDEDERWT DGSSLGINFLYAATHALGHS LGMGHSSDPNAVMYPTYGNG DPQNFKLSQDDIKGIQKLYG KRSNSRKK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	62
15N chemical shifts	223
1H chemical shifts	1218

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	CALCIUM ION_1	2
3	ZINC ION_1	3
4	1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE_1	4

Entities:

Entity 1, entity_1 248 residues - 27702.492 Da.

1

LEU

PRO

GLN

GLU

ALA

GLY

MET

SER

GLU

2

LEU

GLN

TRP

GLU

GLN

ALA

GLN

ASP

TYR

LEU

3

LYS

ARG

PHE

TYR

LEU

TYR

ASP

SER

GLU

THR

4

LYS

ASN

ALA

ASN

SER

LEU

GLU

ALA

LYS

LEU

5

LYS

GLU

MET

GLN

LYS

PHE

GLY

LEU

PRO

6

ILE

THR

GLY

MET

LEU

ASN

SER

ARG

VAL

ILE

7

GLU

ILE

MET

GLN

LYS

PRO

ARG

CYS

GLY

VAL

8

PRO

ASP

VAL

ALA

GLU

TYR

SER

LEU

PHE

PRO

9

ASN

SER

PRO

LYS

TRP

THR

SER

LYS

VAL

10

THR

TYR

ARG

ILE

VAL

SER

TYR

THR

ARG

ASP

11

LEU

PRO

HIS

ILE

THR

VAL

ASP

ARG

LEU

VAL

12

SER

LYS

ALA

LEU

ASN

MET

TRP

GLY

LYS

GLU

13

ILE

PRO

LEU

HIS

PHE

ARG

LYS

VAL

TRP

14

GLY

THR

ALA

ASP

ILE

MET

ILE

GLY

PHE

ALA

15

ARG

GLY

ALA

HIS

GLY

ASP

SER

TYR

PRO

PHE

16

ASP

GLY

PRO

GLY

ASN

THR

LEU

ALA

HIS

ALA

17

PHE

ALA

PRO

GLY

THR

GLY

LEU

GLY

ASP

18

ALA

HIS

PHE

ASP

GLU

ASP

GLU

ARG

TRP

THR

19

ASP

GLY

SER

LEU

GLY

ILE

ASN

PHE

LEU

20

TYR

ALA

THR

HIS

ALA

LEU

GLY

HIS

SER

21

LEU

GLY

MET

GLY

HIS

SER

ASP

PRO

ASN

22

ALA

VAL

MET

TYR

PRO

THR

TYR

GLY

ASN

GLY

23

ASP

PRO

GLN

ASN

PHE

LYS

LEU

SER

GLN

ASP

24

ASP

ILE

LYS

GLY

ILE

GLN

LYS

LEU

TYR

GLY

25

LYS

ARG

SER

ASN

SER

ARG

LYS

Entity 2, CALCIUM ION_1 - Ca - 40.078 Da.

1

CA

Entity 3, ZINC ION_1 - Zn - 65.409 Da.

1

ZN

Entity 4, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE_1 - C36 H73 N O8 P - 678.940 Da.

1

PX4

Samples:

NOE: entity_1, [U-100% 15N, U-100% 13CH3 (ILV)], 0.4 mM; 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 50 mM; 1,2-DIHEXANEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 100 mM; imidazole 20 mM; CaCl2 10 mM; ZnCl2 20 uM; beta-mercaptoethanol 10 mM; sodium azide 0.02%; H2O 90%; D2O 10%

PRE: entity_1, [U-100% 15N, U-100% 13CH3 (ILV)], 0.4 mM; 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 50 mM; 1,2-DIHEXANEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 100 mM; imidazole 20 mM; CaCl2 10 mM; ZnCl2 20 uM; beta-mercaptoethanol 10 mM; sodium azide 0.02%; 1-palmitoyl-2-stearoyl-(5-doxyl)-sn-glycero-3-phosphocholine 1.5 mM; 1-palmitoyl-2-stearoyl-(14-doxyl)-sn-glycero-3-phosphocholine 1.5 mM; H2O 90%; D2O 10%

sample_conditions_1: pH: 6.6; temperature: 310 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D 1H-15N NOESY	NOE	isotropic	sample_conditions_1
3D 1H-13C NOESY	NOE	isotropic	sample_conditions_1
2D 1H-15N HSQC, CPMG	PRE	isotropic	sample_conditions_1
2D 1H-13C HSQC, CPMG	PRE	isotropic	sample_conditions_1

Software:

TOPSPIN v3.1, Bruker Biospin - collection, processing

Analysis v2.4, CCPN - chemical shift assignment, peak picking

HADDOCK v2.1, Alexandre Bonvin - structure solution

GROMOS v4.5.7, van Gunsteren and Berendsen - refinement

NMR spectrometers:

Bruker Avance 800 MHz