Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T52671 Target Info
Target Name Apolipoprotein(a) (LPA)
Synonyms Lp(a); Lipoprotein(a); LPA; Apo(a)
Target Type Clinical trial Target
Gene Name LPA
Biochemical Class Apolipoprotein
UniProt ID
APOA_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: Ciprofloxacin Ligand Info
Structure Description Identification of small molecule inhibitors selective for apo(a) kringles KIV-7, KIV-10 and KV. PDB:4BVV
Method X-ray diffraction Resolution 1.80 Å Mutation No [1]
PDB Sequence
DCMFGNGKGY
9
RGKKATTVTG
19
TPCQEWAAQE
29
PHRHSTFIPG
39
TNKWAGLEKN
49

YCRNPDGDIN
59
GPWCYTMNPR
69
KLFDYCDIPL
79
C
Residue
Distance (Å)
ARG32
4.736
HIS33
3.701
SER34
3.471
THR35
3.263
PHE36
4.022
ASP55
2.833
Residue
Distance (Å)
ASP57
2.909
TRP62
3.370
TYR64
3.034
LEU71
3.694
PHE72
3.335
TYR74
4.544
Ligand Name: Aminocaproic acid Ligand Info
Structure Description RECOMBINANT KRINGLE IV-10/M66 VARIANT OF HUMAN APOLIPOPROTEIN(A) PDB:3KIV
Method X-ray diffraction Resolution 1.80 Å Mutation Yes [2]
PDB Sequence
QCYHGNGQSY
9
RGTFSTTVTG
19
RTCQSWSSMT
29
PHRHQRTPEN
40
YPNDGLTMNY
50

CRNPDADTGP
61
WCFTTDPSIR
71
WEYCNLTRC
Residue
Distance (Å)
HIS33
4.441
GLN34
4.667
ARG35
2.583
ASP55
2.749
ASP57
2.868
Residue
Distance (Å)
TRP62
3.446
PHE64
3.501
ARG71
2.820
TRP72
3.269
Ligand Name: 1,2,3,4-Tetrahydroisoquinoline-6-carboxylic acid Ligand Info
Structure Description Identification of small molecule inhibitors selective for apo(a) kringles KIV-7, KIV-10 and KV. PDB:4BVW
Method X-ray diffraction Resolution 2.00 Å Mutation Yes [3]
PDB Sequence
DCYHGDGQSY
9
RGSFSTTVTG
19
RTCQSWSSMT
29
PHWHQRTTEY
39
YPNGGLTRNY
49

CRNPDAEIRP
59
WCYTMDPSVR
69
WEYCALTQC
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HKY or .HKY2 or .HKY3 or :3HKY;style chemicals stick;color identity;select .A:35 or .A:54 or .A:56 or .A:60 or .A:62 or .A:69 or .A:70; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ARG35
3.813
ASP54
2.683
GLU56
2.744
TRP60
3.380
Residue
Distance (Å)
TYR62
2.949
ARG69
2.762
TRP70
3.521
Ligand Name: 3-(4-Piperidyl)-N-[2-(Trifluoromethoxy)phenyl]sulfonyl-Propanamide Ligand Info
Structure Description Identification of small molecule inhibitors selective for apo(a) kringles KIV-7, KIV-10 and KV. PDB:4BVC
Method X-ray diffraction Resolution 1.60 Å Mutation Yes [4]
PDB Sequence
QCYHGNGQSY
9
RGTFSTTVTG
19
RTCQSWSSMT
29
PHRHQRTPEN
40
YPNDGLTMNY
50

CRNPDADTGP
61
WCFTMDPSIR
71
WEYCALTRC
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BV5 or .BV52 or .BV53 or :3BV5;style chemicals stick;color identity;select .A:32 or .A:33 or .A:34 or .A:35 or .A:41 or .A:55 or .A:57 or .A:62 or .A:64 or .A:71 or .A:72; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ARG32
4.408
HIS33
3.317
GLN34
2.899
ARG35
3.145
TYR41
3.102
ASP55
2.700
Residue
Distance (Å)
ASP57
2.860
TRP62
3.523
PHE64
3.660
ARG71
2.636
TRP72
3.706
Ligand Name: 5-Chloro-2-Fluoro-N-[1-(4-Piperidyl)pyrazol-4-Yl]benzenesulfonamide Ligand Info
Structure Description Identification of small molecule inhibitors selective for apo(a) kringles KIV-7, KIV-10 and KV. PDB:4BVD
Method X-ray diffraction Resolution 1.68 Å Mutation Yes [5]
PDB Sequence
CYHGNGQSYR
10
GTFSTTVTGR
20
TCQSWSSMTP
30
HRHQRTPENY
41
PNDGLTMNYC
51

RNPDADTGPW
62
CFTMDPSIRW
72
EYCALTRC
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BU6 or .BU62 or .BU63 or :3BU6;style chemicals stick;color identity;select .A:33 or .A:34 or .A:35 or .A:55 or .A:57 or .A:62 or .A:64 or .A:71 or .A:72; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS33
3.247
GLN34
2.772
ARG35
3.857
ASP55
2.720
ASP57
2.777
Residue
Distance (Å)
TRP62
3.442
PHE64
3.594
ARG71
2.941
TRP72
3.553
Ligand Name: 3-Piperidin-4-yl-propionic acid Ligand Info
Structure Description Identification of small molecule inhibitors selective for apo(a) kringles KIV-7, KIV-10 and KV. PDB:4BV7
Method X-ray diffraction Resolution 1.70 Å Mutation Yes [6]
PDB Sequence
QCYHGNGQSY
9
RGTFSTTVTG
19
RTCQSWSSMT
29
PHRHQRTPEN
40
YPNDGLTMNY
50

CRNPDADTGP
61
WCFTMDPSIR
71
WEYCALTRC
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BV7 or .BV72 or .BV73 or :3BV7;style chemicals stick;color identity;select .A:33 or .A:55 or .A:57 or .A:62 or .A:64 or .A:71 or .A:72; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
HIS33
4.752
ASP55
2.874
ASP57
2.716
TRP62
3.609
Residue
Distance (Å)
PHE64
3.628
ARG71
2.883
TRP72
3.442
Ligand Name: 4-(Aminomethyl)-N-(Benzenesulfonyl)cyclohexanecarboxamide Ligand Info
Structure Description Identification of small molecule inhibitors selective for apo(a) kringles KIV-7, KIV-10 and KV. PDB:4BV5
Method X-ray diffraction Resolution 2.10 Å Mutation Yes [7]
PDB Sequence
CYHGNGQSYR
10
GTFSTTVTGR
20
TCQSWSSMTP
30
HRHQRTPENY
41
PNDGLTMNYC
51

RNPDADTGPW
62
CFTMDPSIRW
72
EYCALTRC
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5C3 or .5C32 or .5C33 or :35C3;style chemicals stick;color identity;select .A:32 or .A:33 or .A:34 or .A:35 or .A:55 or .A:57 or .A:62 or .A:64 or .A:71 or .A:72; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ARG32
4.514
HIS33
3.219
GLN34
3.020
ARG35
2.866
ASP55
2.643
Residue
Distance (Å)
ASP57
2.788
TRP62
3.082
PHE64
3.499
ARG71
2.814
TRP72
3.652
References  Top
REF 1 Small Molecules Used to Decipher the Pathophysiological Roles of the Kringle Domains Kiv-7, - 10 and Kv of Apolipoprotein(A)
REF 2 Recombinant kringle IV-10 modules of human apolipoprotein(a): structure, ligand binding modes, and biological relevance. Biochemistry. 1999 Feb 16;38(7):1990-8.
REF 3 Small Molecules Used to Decipher the Pathophysiological Roles of the Kringle Domains Kiv-7, - 10 and Kv of Apolipoprotein(A)
REF 4 Small Molecules Used to Decipher the Pathophysiological Roles of the Kringle Domains Kiv-7, - 10 and Kv of Apolipoprotein(A)
REF 5 Small Molecules Used to Decipher the Pathophysiological Roles of the Kringle Domains Kiv-7, - 10 and Kv of Apolipoprotein(A)
REF 6 Small Molecules Used to Decipher the Pathophysiological Roles of the Kringle Domains Kiv-7, - 10 and Kv of Apolipoprotein(A)
REF 7 Small Molecules Used to Decipher the Pathophysiological Roles of the Kringle Domains Kiv-7, - 10 and Kv of Apolipoprotein(A)

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