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Receptor
PDB id Resolution Class Description Source Keywords
1KUK 1.45 Å EC: 3.4.24.44 CRYSTAL STRUCTURE OF A TAIWAN HABU VENOM METALLOPROTEINASE C WITH PEKW. PROTOBOTHROPS MUCROSQUAMATUS ALPHA/BETA PROTEIN RETRO-BINDING MANNER HYDROLASE-HYDROLASINHIBITOR COMPLEX
Ref.: DETERMINANTS OF THE INHIBITION OF A TAIWAN HABU VEN METALLOPROTEINASE BY ITS ENDOGENOUS INHIBITORS REVE X-RAY CRYSTALLOGRAPHY AND SYNTHETIC INHIBITOR ANALO EUR.J.BIOCHEM. V. 269 3047 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:801;
A:802;
A:803;
A:804;
A:805;
A:806;
A:807;
A:808;
A:809;
A:810;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
PCA LYS TRP B:251;
Valid;
none;
Ki = 0.124 mM
444.512 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KUK 1.45 Å EC: 3.4.24.44 CRYSTAL STRUCTURE OF A TAIWAN HABU VENOM METALLOPROTEINASE C WITH PEKW. PROTOBOTHROPS MUCROSQUAMATUS ALPHA/BETA PROTEIN RETRO-BINDING MANNER HYDROLASE-HYDROLASINHIBITOR COMPLEX
Ref.: DETERMINANTS OF THE INHIBITION OF A TAIWAN HABU VEN METALLOPROTEINASE BY ITS ENDOGENOUS INHIBITORS REVE X-RAY CRYSTALLOGRAPHY AND SYNTHETIC INHIBITOR ANALO EUR.J.BIOCHEM. V. 269 3047 2002
Members (3)
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
70% Homology Family (3)
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
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: PCA LYS TRP; Similar ligands found: 42
No: Ligand ECFP6 Tc MDL keys Tc
1 PCA LYS TRP 1 1
2 PCA GLN TRP 0.775281 0.92
3 PCA ASN TRP 0.725275 0.849057
4 LYS TRP 0.6 0.9
5 LYS TRP LYS 0.55102 0.94
6 PRO SER ARG TRP 0.517544 0.786885
7 ACE GLU TRP TRP TRP 0.515152 0.792453
8 ASP GLU ASP LYS TRP ASP ASP PHE 0.513043 0.886792
9 PRO GLY LEU TRP LYS SER 0.512195 0.907407
10 ALA LEU ASP LYS TRP ASP 0.508772 0.839286
11 PRO GLY LEU TRP 0.495495 0.907407
12 TYR GLU TRP 0.490566 0.796296
13 GLU LEU GLU LYS TRP ALA SER 0.472 0.842105
14 ALA LEU ASP LYS TRP ALA SER 0.471545 0.79661
15 GLU LEU ASP LYS TRP ALA SER 0.460938 0.79661
16 GLY SER ASP PRO TRP LYS 0.460938 0.790323
17 GLU LEU ASP LYS TRP ALA ASN 0.457364 0.810345
18 TRP GLU GLU LEU 0.45283 0.796296
19 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.452555 0.8
20 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.452381 0.854545
21 GLU ALA ASP LYS TRP GLN SER 0.449612 0.857143
22 GLU ASN ASP LYS TRP ALA SER 0.449612 0.810345
23 ALA LEU ASP LYS TRP GLN ASN 0.449153 0.854545
24 GLU LEU ASP LYS TRP ALA GLY 0.448819 0.839286
25 GLU GLN ASP LYS TRP ALA SER 0.446154 0.857143
26 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.442029 0.8
27 TRP PRO TRP 0.440367 0.807018
28 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.43609 0.746032
29 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.433824 0.783333
30 ILE ASP TRP PHE GLU GLY LYS GLU 0.42446 0.875
31 ILE ASP TRP PHE ASP GLY LYS GLU 0.42446 0.842105
32 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.423358 0.734375
33 ALA VAL PRO TRP 0.422414 0.79661
34 GLU LEU ASP ORN TRP ALA SER 0.419847 0.779661
35 ILE ASP TRP PHE ASP GLY LYS ASP 0.419118 0.842105
36 GLU ASP ASN ASP TRP ASN 0.419048 0.759259
37 ASP TRP ASN 0.419048 0.759259
38 ASP SER TRP LYS ASP GLY CYS TYR 0.41844 0.816667
39 PRO LYS LEU GLU PRO TRP LYS HIS PRO 0.408805 0.777778
40 GLU TYR GLY PRO LYS TRP ASN LYS 0.40411 0.777778
41 PRO LEU PAT 0.403509 0.730159
42 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.401709 0.719298
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KUK; Ligand: PCA LYS TRP; Similar sites found with APoc: 147
This union binding pocket(no: 1) in the query (biounit: 1kuk.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5MTE BB2 None
2 3G5K BB2 None
3 3G6N MET ALA SER None
4 3KO0 TFP None
5 6AYI C3G None
6 1ZEI CRS None
7 5NNT DPV None
8 2RL1 UD1 0.985222
9 2HIM ASN 0.985222
10 2OKL BB2 1.08108
11 4EOX 0S5 1.97044
12 4DV8 0LX 1.97044
13 3KLL MAL 1.97044
14 3KP6 SAL 1.98676
15 1Q1Y BB2 2.09424
16 1LQY BB2 2.17391
17 3O01 DXC 2.46305
18 5JF2 SF7 2.46305
19 1NE7 16G 2.46305
20 5J62 FMN 2.46305
21 3V66 D3A 2.46305
22 3GZ9 D32 2.46305
23 2GBB CIT 2.5641
24 3UWB BB2 2.5974
25 3N7S 3N7 2.6087
26 2EW5 Y12 2.76243
27 2VJ8 HA2 2.95567
28 2YB9 HA0 2.95567
29 2XQ0 BES 2.95567
30 4CA5 3EF 2.95567
31 5CX8 TG6 2.95567
32 4RFM 3P6 2.95567
33 6BMN PAP 2.95567
34 5Z3I ADE 2.95567
35 1SBR VIB 3
36 3RV5 DXC 3.37079
37 4GAA BES 3.44828
38 4BXK 1IU 3.44828
39 5KDS A2G THR ALA PRO GLY GLY NAG SIA 3.44828
40 1MOQ GLP 3.44828
41 2YIV YIV 3.44828
42 2PZE ATP 3.44828
43 5LX9 OLB 3.52113
44 5LX9 OLA 3.52113
45 3M6P BB2 3.62694
46 1WS1 BB2 3.84615
47 2YPO PHE 3.94089
48 4ZW3 4S9 3.94089
49 1ZED PNP 3.94089
50 5GUE GGS 3.94089
51 5M36 9SZ 3.94089
52 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 3.94089
53 5M37 9SZ 3.94089
54 4ZGM 32M 4.09836
55 5CSD ACD 4.40252
56 1FBL HTA 4.92611
57 3C88 ARG ARG GLY CYS NH2 4.92611
58 2Z7I 742 4.92611
59 3ETG GTP 4.92611
60 5O7E 9NB 4.92611
61 4RW3 PLM 4.92611
62 4B52 RDF 4.92611
63 2C6Q NDP 4.92611
64 3WCA FPS 4.92611
65 5V4R MGT 4.93827
66 2VWA PTY 4.9505
67 4OGQ 7PH 5
68 4IYO NAK 5.41872
69 1XF1 CIT 5.41872
70 1SJD NPG 5.41872
71 4MRP GSH 5.41872
72 4JE7 BB2 5.58376
73 5LWY OLB 5.88235
74 5LWY OLA 5.88235
75 2TCL RO4 5.91716
76 5A0R ACE GLU VAL ASN PRO 6.06061
77 1NU4 MLA 6.18557
78 3R1V AZB 6.29921
79 4QJR PIZ 6.40394
80 5IKH 6BW 6.40394
81 2ZCQ B65 6.40394
82 2BCG GER 6.40394
83 3D9F FAD 6.40394
84 3D9F N6C 6.40394
85 1R6N 434 6.40394
86 4PYW ACE THR THR ALA ILE NH2 6.40394
87 4DHY S41 6.40394
88 6GMN F4E 6.73077
89 6CS8 F9Y 6.89655
90 1RL4 BRR 6.91489
91 5N26 CPT 7.14286
92 3ZSN MIV 7.38916
93 2Z9I GLY ALA THR VAL 7.38916
94 5UGW GSH 7.42857
95 2ZXG S23 7.88177
96 3B9Z CO2 7.88177
97 6H8S FSZ 7.88177
98 4TMN 0PK 7.88177
99 1S17 GNR 8.37438
100 1YMT DR9 8.37438
101 3PE2 E1B 8.37438
102 5EK3 5PK 8.37438
103 4BNU 9KQ 8.37438
104 1ZVX FIN 8.58896
105 5KD8 TNR 8.86699
106 1TLL NAP 8.86699
107 1YUC EPH 8.86699
108 1F20 NAP 8.86699
109 3WV1 WHH 9.35672
110 4AR8 IP8 GLY PRO ALA 9.35961
111 3HBV ALA LYS ALA SER GLN ALA ALA 9.35961
112 4UMJ BFQ 9.35961
113 1Q3A NGH 9.69697
114 2J83 BAT 9.85222
115 1EYN 2AN 9.85222
116 1HFS L04 10
117 5CHR 4NC 10.219
118 4KX8 L2O VAL VAL ASP 10.8374
119 1MMQ RRS 11.1765
120 1G27 BB1 11.3095
121 4QHP 32Q 11.33
122 5ZI7 GLU 11.33
123 2PRG BRL 11.3636
124 4DR9 BB2 11.4583
125 3E3U NVC 11.6751
126 3D3X ARG ILE MET GLU NH2 11.8227
127 4WZV E40 12.5
128 4B6C B5U 12.7551
129 5W7B MYR 12.766
130 1RM8 BAT 13.0178
131 3ZVS MLI 13.125
132 6BTN E8M 13.3663
133 6BTQ E8S 13.3663
134 5F1R 42O 15.2709
135 2Y69 CHD 15.5039
136 6CGN DA 16.2562
137 3MYZ TFX 18
138 5Z84 CHD 20.4082
139 5ZCO CHD 20.4082
140 5W97 CHD 20.4082
141 2FV5 541 24.6305
142 1BKC INN 25.6158
143 2V57 PRL 27.3684
144 4IN9 SER TRP PHE PRO 28.3133
145 1YOK P6L 42.8571
146 4WKI 3PW 43.8424
147 3Q2H QHF 49.7537
148 1ZDT PEF 50
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