BMRB Entry 25485

Name: NMR Solution Structure of the PRO Form of Human Matrilysin (proMMP-7)
Published: 2015-11-09

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PDB ID: 5ue2
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25485
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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) PubMed: 26439767

Deposition date: 2015-02-11 Original release date: 2015-11-09

Authors: Fulcher, Yan

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).

Assembly members:
proMMP-7(E195A), polymer, 247 residues, 27589.332 Da.
CALCIUM ION, non-polymer, 40.078 Da.
ZINC ION, non-polymer, 65.409 Da.

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

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

Entity Sequences (FASTA):
proMMP-7(E195A): PQEAGGMSELQWEQAQDYLK RFYLYDSETKNANSLEAKLK EMQKFFGLPITGMLNSRVIE IMQKPRCGVPDVAEYSLFPN SPKWTSKVVTYRIVSYTRDL PHITVDRLVSKALNMWGKEI PLHFRKVVWGTADIMIGFAR GAHGDSYPFDGPGNTLAHAF APGTGLGGDAHFDEDERWTD GSSLGINFLYAATHALGHSL GMGHSSDPNAVMYPTYGNGD PQNFKLSQDDIKGIQKLYGK RSNSRKK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	1003
15N chemical shifts	237
1H chemical shifts	1506

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	CALCIUM ION_2	2
4	ZINC ION_1	3
5	ZINC ION_2	3

Entities:

Entity 1, entity_1 247 residues - 27589.332 Da.

1

PRO

GLN

GLU

ALA

GLY

MET

SER

GLU

LEU

2

GLN

TRP

GLU

GLN

ALA

GLN

ASP

TYR

LEU

LYS

3

ARG

PHE

TYR

LEU

TYR

ASP

SER

GLU

THR

LYS

4

ASN

ALA

ASN

SER

LEU

GLU

ALA

LYS

LEU

LYS

5

GLU

MET

GLN

LYS

PHE

GLY

LEU

PRO

ILE

6

THR

GLY

MET

LEU

ASN

SER

ARG

VAL

ILE

GLU

7

ILE

MET

GLN

LYS

PRO

ARG

CYS

GLY

VAL

PRO

8

ASP

VAL

ALA

GLU

TYR

SER

LEU

PHE

PRO

ASN

9

SER

PRO

LYS

TRP

THR

SER

LYS

VAL

THR

10

TYR

ARG

ILE

VAL

SER

TYR

THR

ARG

ASP

LEU

11

PRO

HIS

ILE

THR

VAL

ASP

ARG

LEU

VAL

SER

12

LYS

ALA

LEU

ASN

MET

TRP

GLY

LYS

GLU

ILE

13

PRO

LEU

HIS

PHE

ARG

LYS

VAL

TRP

GLY

14

THR

ALA

ASP

ILE

MET

ILE

GLY

PHE

ALA

ARG

15

GLY

ALA

HIS

GLY

ASP

SER

TYR

PRO

PHE

ASP

16

GLY

PRO

GLY

ASN

THR

LEU

ALA

HIS

ALA

PHE

17

ALA

PRO

GLY

THR

GLY

LEU

GLY

ASP

ALA

18

HIS

PHE

ASP

GLU

ASP

GLU

ARG

TRP

THR

ASP

19

GLY

SER

LEU

GLY

ILE

ASN

PHE

LEU

TYR

20

ALA

THR

HIS

ALA

LEU

GLY

HIS

SER

LEU

21

GLY

MET

GLY

HIS

SER

ASP

PRO

ASN

ALA

22

VAL

MET

TYR

PRO

THR

TYR

GLY

ASN

GLY

ASP

23

PRO

GLN

ASN

PHE

LYS

LEU

SER

GLN

ASP

24

ILE

LYS

GLY

ILE

GLN

LYS

LEU

TYR

GLY

LYS

25

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

Samples:

sample_1: proMMP-7(E195A), [U-100% 13C; U-100% 15N], 0.4 mM; imidazole, pH 6.6 20 mM; CaCl2 10 mM; ZnCl2 20 uM; beta-mercaptoethanol 10 mM; sodium azide 0.02%; H2O 90%; D2O 10%

sample_2: proMMP-7(E195A), [U-10% 13C; U-100% 15N], 0.4 mM; imidazole, pH 6.6 20 mM; CaCl2 10 mM; ZnCl2 20 uM; beta-mercaptoethanol 10 mM; sodium azide 0.02%; H2O 90%; D2O 10%

sample_3: proMMP-7(E195A), [U-100% 15N, U-100% 13CH3 (ILV)], 0.4 mM; imidazole, pH 6.6 20 mM; CaCl2 10 mM; ZnCl2 20 uM; beta-mercaptoethanol 10 mM; sodium azide 0.02%; H2O 90%; D2O 10%

sample_conditions_1: pH: 6.6; temperature: 310 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	not available	isotropic	sample_conditions_1
2D 1H-13C HSQC	not available	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
(Hb)Cb(CgCd)Hd	sample_1	isotropic	sample_conditions_1
(Hb)Cb(CgCd)He	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_3	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_3	isotropic	sample_conditions_1

Software:

TOPSPIN v3.1, Bruker Biospin - collection, processing

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

TALOS, Cornilescu, Delaglio and Bax - geometry optimization

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

PSVS, Bhattacharya and Montelione - Validation

NMR spectrometers:

Bruker Avance 800 MHz

NCBI	NP_002414.1
BMRB	25488 25489
PDB	1MMP 1MMQ 1MMR 2DDY 2MZE 2Y6C 2Y6D
DBJ	BAD96700 BAG56875 BAI46673
EMBL	CAA30678 CAA77942
GB	AAC37543 AAH03635 AAV40839 AAX36381 AAX36443
REF	NP_002414 XP_002822443 XP_003828431 XP_004052078 XP_508721
SP	P09237

Biological Magnetic Resonance Data Bank