Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T53350 Target Info
Target Name Bone morphogenetic protein 1 (BMP1)
Synonyms Procollagen C-proteinase; PCP protein; PCOLC; Mammalian tolloid protein; MTld; BMP-1
Target Type Literature-reported Target
Gene Name BMP1
Biochemical Class Peptidase
UniProt ID
BMP1_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: PMID11934595C2 Ligand Info
Structure Description BMP1 complexed with a hydroxamate - compound 2 PDB:6BTQ
Method X-ray diffraction Resolution 1.75 Å Mutation Yes [1]
PDB Sequence
AATSRPERVW
10
PDGVIPFVIG
20
GNFTGSQRAV
30
FRQAMRHWEK
40
HTCVTFLERT
50

DEDSYIVFTY
60
RPCGCCSYVG
70
RRGGGPQAIS
80
IGKNCDKFGI
90
VVHELGHVVG
100

FWHEHTRPDR
110
DRHVSIVREN
120
IQPGQEYNFL
130
KMEPQEVESL
140
GETYDFDSIM
150

HYARNTFSRG
160
IFLDTIVPKY
170
EVNGVKPPIG
180
QRTRLSKGDI
190
AQARKLYKCP
200

A
Residue
Distance (Å)
CYS63
3.713
GLY64
3.142
CYS65
3.361
CYS66
4.387
SER67
4.793
ASN84
3.886
CYS85
3.829
ILE90
3.917
HIS93
3.102
GLU94
3.080
HIS97
2.855
Residue
Distance (Å)
HIS103
3.067
TYR127
4.323
ASN128
3.067
HIS151
4.345
TYR152
3.422
ALA153
3.774
THR156
3.631
PHE157
3.805
GLY180
4.595
ARG182
3.125
Ligand Name: (2S)-2-[[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid Ligand Info
Structure Description BMP1 complexed with a reverse hydroxymate - compound 22 PDB:6BSL
Method X-ray diffraction Resolution 1.45 Å Mutation Yes [1]
PDB Sequence
AATSRPERVW
10
PDGVIPFVIG
20
GNFTGSQRAV
30
FRQAMRHWEK
40
HTCVTFLERT
50

DEDSYIVFTY
60
RPCGCCSYVG
70
RRGGGPQAIS
80
IGKNCDKFGI
90
VVHELGHVVG
100

FWHEHTRPDR
110
DRHVSIVREN
120
IQPGQEYNFL
130
KMEPQEVESL
140
GETYDFDSIM
150

HYARNTFSRG
160
IFLDTIVPKY
170
EVNGVKPPIG
180
QRTRLSKGDI
190
AQARKLYKCP
200

A
Residue
Distance (Å)
THR59
4.999
ARG61
2.900
CYS63
4.829
GLY64
3.491
CYS65
4.088
CYS66
3.357
SER67
2.780
TYR68
3.364
VAL69
3.832
ARG72
2.656
Residue
Distance (Å)
PRO76
4.733
GLN77
3.461
ALA78
2.824
HIS93
3.045
GLU94
3.395
HIS97
3.064
TRP102
3.517
HIS103
2.885
TYR127
4.089
ASN128
4.890
Ligand Name: (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid Ligand Info
Structure Description BMP1 complexed with (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid PDB:6BTO
Method X-ray diffraction Resolution 2.05 Å Mutation No [1]
PDB Sequence
AATSRPERVW
10
PDGVIPFVIG
20
GNFTGSQRAV
30
FRQAMRHWEK
40
HTCVTFLERT
50

DEDSYIVFTY
60
RPCGCCSYVG
70
RRGGGPQAIS
80
IGKNCDKFGI
90
VVHELGHVVG
100

FWHEHTRPDR
110
DRHVSIVREN
120
IQPGQEYNFL
130
KMEPQEVESL
140
GETYDFDSIM
150

HYARNTFSRG
160
IFLDTIVPKY
170
EVNGVKPPIG
180
QRTRLSKGDI
190
AQARKLYKCP
200

A
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E8P or .E8P2 or .E8P3 or :3E8P;style chemicals stick;color identity;select .A:8 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:72 or .A:93 or .A:94 or .A:97 or .A:101 or .A:102 or .A:103 or .A:125 or .A:127 or .A:128 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ARG8
2.956
GLY64
4.222
CYS65
3.941
CYS66
3.152
SER67
2.758
TYR68
3.379
VAL69
2.917
ARG72
3.704
HIS93
3.444
Residue
Distance (Å)
GLU94
2.391
HIS97
3.112
PHE101
4.859
TRP102
3.404
HIS103
2.976
GLN125
3.372
TYR127
3.276
ASN128
3.728
PHE157
3.810
Ligand Name: (3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide Ligand Info
Structure Description BMP1 complexed with a reverse hydroxymate - compound 1 PDB:6BTN
Method X-ray diffraction Resolution 2.05 Å Mutation Yes [1]
PDB Sequence
AATSRPERVW
10
PDGVIPFVIG
20
GNFTGSQRAV
30
FRQAMRHWEK
40
HTCVTFLERT
50

DEDSYIVFTY
60
RPCGCCSYVG
70
RRGGGPQAIS
80
IGKNCDKFGI
90
VVHELGHVVG
100

FWHEHTRPDR
110
DRHVSIVREN
120
IQPGQEYNFL
130
KMEPQEVESL
140
GETYDFDSIM
150

HYARNTFSRG
160
IFLDTIVPKY
170
EVNGVKPPIG
180
QRTRLSKGDI
190
AQARKLYKCP
200

A
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E8M or .E8M2 or .E8M3 or :3E8M;style chemicals stick;color identity;select .A:63 or .A:67 or .A:84 or .A:85 or .A:89 or .A:90 or .A:93 or .A:94 or .A:97 or .A:103 or .A:128 or .A:149 or .A:151 or .A:152 or .A:153 or .A:156 or .A:157 or .A:180 or .A:181 or .A:182 or .A:183; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
CYS63
4.983
SER67
4.369
ASN84
3.108
CYS85
4.608
GLY89
3.994
ILE90
3.649
HIS93
3.075
GLU94
2.919
HIS97
2.943
HIS103
2.734
ASN128
3.984
Residue
Distance (Å)
ILE149
3.823
HIS151
3.404
TYR152
2.592
ALA153
4.249
THR156
3.275
PHE157
3.375
GLY180
3.591
GLN181
4.666
ARG182
3.406
THR183
4.882
Ligand Name: (1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-N-(3-methoxypyrazin-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide Ligand Info
Structure Description BMP1 complexed with a hydroxamate PDB:6BTP
Method X-ray diffraction Resolution 1.93 Å Mutation Yes [1]
PDB Sequence
AATSRPERVW
10
PDGVIPFVIG
20
GNFTGSQRAV
30
FRQAMRHWEK
40
HTCVTFLERT
50

DEDSYIVFTY
60
RPCGCCSYVG
70
RRGGGPQAIS
80
IGKNCDKFGI
90
VVHELGHVVG
100

FWHEHTRPDR
110
DRHVSIVREN
120
IQPGQEYNFL
130
KMEPQEVESL
140
GETYDFDSIM
150

HYARNTFSRG
160
IFLDTIVPKY
170
EVNGVKPPIG
180
QRTRLSKGDI
190
AQARKLYKCP
200
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E8J or .E8J2 or .E8J3 or :3E8J;style chemicals stick;color identity;select .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:93 or .A:94 or .A:97 or .A:102 or .A:103 or .A:125 or .A:127 or .A:128 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY64
3.902
CYS65
4.091
CYS66
3.267
SER67
2.741
TYR68
2.979
VAL69
3.372
HIS93
3.086
GLU94
2.455
Residue
Distance (Å)
HIS97
3.067
TRP102
3.491
HIS103
2.843
GLN125
3.622
TYR127
3.390
ASN128
4.065
PHE157
3.760
Ligand Name: N-[[[(2R)-2-[[hydroxy(hydroxymethyl)amino]methyl]heptanoyl]amino]methyl]-7-methoxy-1-benzofuran-2-carboxamide Ligand Info
Structure Description BMP1 complexed with a reverse hydroxamate - compound 4 PDB:6BSM
Method X-ray diffraction Resolution 2.33 Å Mutation Yes [1]
PDB Sequence
AATSRPERVW
10
PDGVIPFVIG
20
GNFTGSQRAV
30
FRQAMRHWEK
40
HTCVTFLERT
50

DEDSYIVFTY
60
RPCGCCSYVG
70
RRGGGPQAIS
80
IGKNCDKFGI
90
VVHELGHVVG
100

FWHEHTRPDR
110
DRHVSIVREN
120
IQPGQEYNFL
130
KMEPQEVESL
140
GETYDFDSIM
150

HYARNTFSRG
160
IFLDTIVPKY
170
EVNGVKPPIG
180
QRTRLSKGDI
190
AQARKLYKCP
200
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E7D or .E7D2 or .E7D3 or :3E7D;style chemicals stick;color identity;select .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:78 or .A:93 or .A:94 or .A:97 or .A:102 or .A:103 or .A:127 or .A:128 or .A:152; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY64
3.684
CYS65
3.983
CYS66
3.329
SER67
2.591
TYR68
3.077
VAL69
3.525
ALA78
4.729
HIS93
2.625
Residue
Distance (Å)
GLU94
3.080
HIS97
2.816
TRP102
3.453
HIS103
2.723
TYR127
4.043
ASN128
4.586
TYR152
4.701
References  Top
REF 1 Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1. ACS Med Chem Lett. 2018 Jul 2;9(7):736-740.

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