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Table 1 StralSV profiles of B1 MBL active site, functional residues For each five B1 MBL proteins, residues within 4 Å of either the zinc ions or ligand were identified (red denotes metal coordination residues, while bold denotes those in close proximity to the ligand).

From: Computational analysis of pathogen-borne metallo β-lactamases reveals discriminating structural features between B1 types

NDM-1 (3q6x_A)

IMP-1 (1dd6_A)

ccrA (1a8t_A)

VIM-2 (2yz3_A)

BcII (3fcz_A)

NDM-1 StralSV profile

Uniqueness, by% shared

L65

E23

A27

Q40

G59

GDLAEVYCNIQRSWTF

15.5

M67

V25

I29

F24

F61

FIDMNHAE

14.1

F70

W28

W32

A45

-

WFAGKP

24

V73

V31

V35

Y47

V67

VILYPMDKAGQTRHF

46.4

A74

P32

P36

P48

P68

PTDAVISGQLRWCFYHX

7.9

S75

K33

S37

S49

S69

SGLAYVKDNEIMRTQHFPC

22.9

N76

H34

N38

N50

S70

NSFTYVAHGQELWIXPMDCRK

26.8

W93

F51

I55

W67

W87

WIFSTYKPQAVLDGERM

35.8

A116

S73

F78

A90

A112

VIFLASYNWMGTHCQDX

5.5

H120

H77

H82

H94

H116

HGVPAIYNLTRWDMQEFS

53.4

H122

H79

H84

H96

H118

HGETASNQCKVL

64.4

Q123

S80

G85

D97

A119

ALGSDPNFKTYEQVWHIMR

1.6

D124

D81

D86

D98

D120

DSNTAKVEIFLPCQGH

73.2

K125

S82

C87

R99

R121

HGRCSANTVFKLYDIME

1.3

Q147

E104

D109

R121

E144

EDLQVKGAHNPSRFTXMYI

7.5

M154

K111

L116

N128

Y167

YKLNMPGF

6

H189

H139

H145

H159

H196

HEDKVR

96.9

D202

K152

N158

S172

N215

NRKQADSEHG

5.6

C208

C158

C164

C178

C221

DCSXEKMGR

28

K211

K161

K167

Y181

K224

KFYLVHPGR

68.6

D212

P162

D168

E182

S225

SDTEIVA

24.8

A215

-

T171

R185

A228

ARSTN

78.9

S217

G164

S173

S187

D230

DSEG

38.9

L218

L165

I174

A188

L231

LIA

74.8

G219

G166

G175

G189

G232

GL

99.2

N220

N167

N176

N190

N233

NKYAPR

85.3

E227

E174

T183

A197

N240

ENKTDIALXPSQ

31.6

Y229

W176

W185

W199

W242

WYMVGLARISTHFN

27.7

G237

K184

K193

Q207

S250

KLRQISEGATVYNC

2.9

S249

S196

G205

G219

S262

GSPAYVDE

24.3

H250

H197

H206

H220

H263

HD

99.1

S251

S198

G207

G221

G264

GSDNL

15.6

A252

E199

N208

L222

E265

EODIALPWVNGY

6.9

  1. These structures were selected because unlike the references structures used to build the MBL library they are ligand bound, with the exception of BcII (3fcz_A). Structural alignments were then used to identify residue-residue correspondences for five B1 MBL proteins for those given residues. For NDM-1, the corresponding StralSV profile is provided, showing several positions in NDM-1, that are either around the binding pocket or are associated with resistance, are rare or uncommon for their corresponding locations in other MBLs, such as 125 K, 123Q, 237 G, 252A, 154 M (full StralSV output is provided in Additional file 4). Note that the residue numbering is according to the PDB structure provided in parentheses: 3q6x_A, 1dd6_A, 1a8t_A, 2yz3_A and 3fcz_A for NDM-1, IMP-1, ccrA, VIM-2 and BcII, respectively. The residue numbering for VIM-2 (2yz3_A) and ccrA (1a8t_A) are different from the residue numbering for the reference VIM-2 and reference ccrA used throughout the rest of this paper