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Receptor
PDB id Resolution Class Description Source Keywords
1YP1 1.9 Å EC: 3.4.24.- CRYSTAL STRUCTURE OF A NON-HEMORRHAGIC FIBRIN(OGEN)OLYTIC METALLOPROTEINASE FROM VENOM OF AGKISTRODON ACUTUS DEINAGKISTRODON ACUTUS FII CRYSTAL STRUCTURE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF A NON-HEMORRHAGIC FIBRIN(OGEN)OLYTIC METALLOPROTEINASE COMPLEXED WITH A NOVEL NATURAL TRI-PEPTIDE INHIBITOR FROM VENOM OF AGKISTRODON ACUTUS J.STRUCT.BIOL. V. 152 195 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LYS ASN LEU B:1;
Valid;
none;
submit data
374.462 n/a O=C([...
ZN A:999;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YP1 1.9 Å EC: 3.4.24.- CRYSTAL STRUCTURE OF A NON-HEMORRHAGIC FIBRIN(OGEN)OLYTIC METALLOPROTEINASE FROM VENOM OF AGKISTRODON ACUTUS DEINAGKISTRODON ACUTUS FII CRYSTAL STRUCTURE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF A NON-HEMORRHAGIC FIBRIN(OGEN)OLYTIC METALLOPROTEINASE COMPLEXED WITH A NOVEL NATURAL TRI-PEPTIDE INHIBITOR FROM VENOM OF AGKISTRODON ACUTUS J.STRUCT.BIOL. V. 152 195 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1YP1 - LYS ASN LEU n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1YP1 - LYS ASN LEU n/a n/a
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KUI Ki = 0.169 mM PCA GLN TRP n/a n/a
2 1KUG Ki = 160 uM PCA ASN TRP n/a n/a
3 1KUK Ki = 0.124 mM PCA LYS TRP n/a n/a
4 1R55 - 097 C15 H29 N3 O5 CC(C)C[C@H....
5 1DTH ic50 = 6 nM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
6 1ATL Ki = 0.52 uM 0QI C17 H25 N O4 S CC(C)C[C@H....
7 4DD8 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
8 4AIG ic50 = 0.3 uM FLX C21 H26 N3 O6 P CC(C)C[C@@....
9 1YP1 - LYS ASN LEU n/a n/a
10 2W12 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
11 2W15 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
12 2W13 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
13 2W14 ic50 = 22.2 uM WR2 C20 H33 N5 O5 S CC(C)C[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LYS ASN LEU; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS ASN LEU 1 1
2 LYS ASN LYS 0.724138 0.886364
3 LYS LEU LYS 0.603175 0.886364
4 GLU ASP LEU 0.571429 0.837209
5 LYS ASP LYS 0.571429 0.840909
6 LYS THR LYS LEU LEU 0.546667 0.87234
7 LYS LYS 0.534483 0.772727
8 LYS LYS LYS 0.507937 0.795455
9 LYS DPP LYS 0.5 0.863636
10 HIS GLU GLU LEU ALA LYS LEU 0.5 0.930233
11 LYS NVA LYS 0.5 0.822222
12 LYS GLN LYS 0.5 0.818182
13 LYS ILE LYS 0.492754 0.844444
14 LYS LYS LYS ALA 0.492537 0.818182
15 LYS NLE LYS 0.492537 0.804348
16 LYS DAB LYS 0.492308 0.840909
17 ARG ASP ARG ALA ALA LYS LEU 0.487805 0.78
18 LYS SER LYS 0.484848 0.787234
19 LYS ALA LYS 0.484848 0.818182
20 LYS CYS LYS 0.484848 0.8
21 LYS VAL LYS 0.470588 0.863636
22 LEU LEU LEU 0.467742 0.744186
23 LYS MET LYS 0.464789 0.770833
24 ALA LEU 0.464286 0.674419
25 LYS GLU LYS 0.463768 0.818182
26 GLY THR LEU SER ASN ARG ALA SER LYS LEU 0.461538 0.891304
27 GLN LYS 0.461538 0.837209
28 LYS THR LYS 0.457143 0.808511
29 LEU LYS THR LYS LEU LEU 0.45679 0.87234
30 GLU ILE ILE ASN PHE GLU LYS LEU 0.451923 0.895833
31 ILE LYS LEU GLU THR LYS LYS THR LYS LEU 0.451219 0.84
32 LYS LEU VAL GLN LEU LEU THR THR THR 0.449438 0.893617
33 LYS ORN LYS 0.444444 0.76087
34 ALA LYS 0.442623 0.813953
35 ALA ASP LYS ILE ASP ASN LEU ASP 0.44086 0.934783
36 LYS ARG LYS 0.44 0.7
37 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.43956 0.877551
38 SER ASP LYS ILE ASP ASN LEU ASP 0.4375 0.877551
39 ALA LEU LYS ILE ASP ASN LEU ASP 0.43617 0.934783
40 LYS GLY LYS 0.434783 0.8
41 SER ILE ILE ASN PHE GLU LYS LEU 0.433962 0.843137
42 LYS VAL ILE THR PHE ILE ASP LEU 0.432692 0.823529
43 GLY ILE ILE ASN THR LEU 0.432099 0.833333
44 LYS LEU LEU PHE 0.432099 0.804348
45 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.428571 0.877551
46 ASP LEU LYS ILE ASP ASN LEU ASP 0.427083 0.934783
47 TYR GLN SER LYS LEU 0.423913 0.792453
48 SER LEU LYS ILE ASP ASN LEU ASP 0.418367 0.877551
49 LYS HPE LYS 0.417722 0.744681
50 LYS CYS VAL VAL MET 0.414634 0.851064
51 ALA THR LYS ILE ASP ASN LEU ASP 0.414141 0.877551
52 ALA LEU LYS ILE ASP ASN MET ASP 0.411765 0.86
53 SER GLN TYR TYR TYR ASN SER LEU 0.410526 0.714286
54 LYS ALC LYS 0.410256 0.744681
55 SER LEU LYS ILE ASP ASN GLU ASP 0.407767 0.877551
56 LYS HIS LYS 0.407407 0.679245
57 VAL LYS 0.40625 0.860465
58 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.401961 0.86
59 LYS TYR LYS 0.4 0.673077
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YP1; Ligand: LYS ASN LEU; Similar sites found with APoc: 131
This union binding pocket(no: 1) in the query (biounit: 1yp1.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5MTE BB2 None
2 1NU4 MLA None
3 1QJI PKF None
4 5IKH 6BW None
5 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR None
6 4P8O 883 None
7 1RL4 BRR 1.06383
8 1Z0J GTP 1.17647
9 4EOX 0S5 1.48515
10 4GGL CJC 1.48515
11 2XCG XCG 2.47525
12 2YPO PHE 2.47525
13 4EMV 0R9 2.47525
14 2QES ADE 2.47525
15 5JF2 SF7 2.9703
16 4MOP 2H5 2.9703
17 1KZN CBN 2.9703
18 3KU0 ADE 2.9703
19 5U5N NAD 2.9703
20 3AQT RCO 2.9703
21 2V57 PRL 3.15789
22 4B52 RDF 3.46535
23 1MOQ GLP 3.46535
24 4CA5 3EF 3.46535
25 5Z2F NAP 3.46535
26 2XVD AS6 3.46535
27 5TSU CYS 3.46535
28 2B5W NAP 3.46535
29 1Y79 LYS TRP 3.46535
30 1J1R ADE 3.46535
31 1W5F G2P 3.46535
32 3B1F NAD 3.46535
33 3G5K BB2 3.82514
34 4AR8 IP8 GLY PRO ALA 3.9604
35 4KX8 L2O VAL VAL ASP 3.9604
36 5KDS A2G THR ALA PRO GLY GLY NAG SIA 3.9604
37 3AHO 3A2 3.9604
38 4IV9 FAD 3.9604
39 5ZEC NAP 3.9604
40 6CI9 NAP 3.9604
41 2OUA AES 4.25532
42 1S17 GNR 4.44444
43 2ZXG S23 4.45545
44 5O7E 9NB 4.45545
45 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 4.45545
46 4BXK 1IU 4.45545
47 5J62 FMN 4.45545
48 1T0S BML 4.45545
49 3OYZ ACO 4.45545
50 5L44 K26 4.45545
51 3RV5 DXC 4.49438
52 2ZL4 ALA ALA ALA ALA 4.59184
53 2VJ8 HA2 4.9505
54 5K4W THR 4.9505
55 4URL XAM 4.9505
56 3RHJ NAP 4.9505
57 3M6P BB2 5.18135
58 4DR9 BB2 5.20833
59 3G6N MET ALA SER 5.2356
60 4GAA BES 5.44554
61 6BTQ E8S 5.44554
62 6BTN E8M 5.44554
63 5OGX FAD 5.44554
64 1N1G BCP 5.44554
65 3NC9 TR3 5.44554
66 3ZZH NLG 5.44554
67 2HW1 ANP 5.44554
68 2BUP ADP 5.44554
69 2BUP ATP 5.44554
70 3ZVS MLI 5.625
71 1FBL HTA 5.94059
72 4A0M NAD 5.94059
73 4I8P NAD 5.94059
74 2OKL BB2 5.94595
75 3E3U NVC 6.09137
76 4JE7 BB2 6.09137
77 3TNF GNP 6.32184
78 1WS1 BB2 6.41026
79 2RHO GSP 6.43564
80 1LQY BB2 6.52174
81 5TVI O8N 6.52174
82 3TTZ 07N 6.56566
83 1X1R GDP 6.74157
84 4WZV E40 6.875
85 4L80 1VU 6.93069
86 5Z3I ADE 6.93069
87 5CX8 TG6 6.93069
88 4BAE RWX 6.93069
89 3UWB BB2 7.14286
90 4DV8 0LX 7.42574
91 2EW5 Y12 7.73481
92 1Q3A NGH 7.87879
93 4QHP 32Q 7.92079
94 3X0V FAD 7.92079
95 1HFS L04 8.125
96 2F1K NAP 8.41584
97 1C3V NDP 8.41584
98 4TMN 0PK 8.91089
99 1LLU NAD 8.91089
100 2NV2 GLN 8.91089
101 4ZVI 4S4 8.91089
102 1N6B DMZ 8.91089
103 3KP6 SAL 9.27152
104 4W4S B29 9.40594
105 2Z23 LYS LYS LYS 9.40594
106 1OMO NAD 9.40594
107 2V6G NAP 9.40594
108 1G27 BB1 9.52381
109 2TCL RO4 11.2426
110 3DWB RDF 11.3861
111 4IYO NAK 11.3861
112 5ECP ATP 11.3861
113 5ECP MET 11.3861
114 5ECP JAA 11.3861
115 4ZW3 4S9 12.3762
116 4M0R 644 12.3762
117 5XJ8 NKO 12.4378
118 1ZVX FIN 13.4969
119 1MMQ RRS 13.5294
120 5ZI7 GLU 13.8614
121 1Q1Y BB2 14.1361
122 3KO0 TFP 14.8515
123 2FV5 541 15.3465
124 4MRP GSH 15.8416
125 3D3X ARG ILE MET GLU NH2 16.3366
126 2XQ0 BES 17.3267
127 2YB9 HA0 20.297
128 1BKC INN 22.7723
129 4IN9 SER TRP PHE PRO 24.0964
130 4MGA 27L 38.4615
131 4WKI 3PW 45.5446
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