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Receptor
PDB id Resolution Class Description Source Keywords
4CIB 1.89 Å EC: 3.4.16.5 CRYSTAL STRUCTURE OF CATHEPSIN A, COMPLEXED WITH COMPOUND 2 HOMO SAPIENS HYDROLASE DRUG DISCOVERY SERINE CARBOXYPEPTIDASE CARDIOVADRUG HEART FAILURE ENDOTHELIN TETRAHEDRAL INTERMEDIATE INHIBITOR
Ref.: CRYSTAL STRUCTURE OF CATHEPSIN A, A NOVEL TARGET FO TREATMENT OF CARDIOVASCULAR DISEASES. BIOCHEM.BIOPHYS.RES.COMMUN. V. 445 451 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG A:3020;
A:3010;
Invalid;
Invalid;
none;
none;
submit data
408.404 n/a O=C(N...
CD A:1456;
A:1459;
A:1455;
A:1458;
A:1457;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
7UZ A:1454;
Valid;
none;
submit data
200.232 C10 H16 O4 C1CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CIB 1.89 Å EC: 3.4.16.5 CRYSTAL STRUCTURE OF CATHEPSIN A, COMPLEXED WITH COMPOUND 2 HOMO SAPIENS HYDROLASE DRUG DISCOVERY SERINE CARBOXYPEPTIDASE CARDIOVADRUG HEART FAILURE ENDOTHELIN TETRAHEDRAL INTERMEDIATE INHIBITOR
Ref.: CRYSTAL STRUCTURE OF CATHEPSIN A, A NOVEL TARGET FO TREATMENT OF CARDIOVASCULAR DISEASES. BIOCHEM.BIOPHYS.RES.COMMUN. V. 445 451 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4CIB - 7UZ C10 H16 O4 C1CCC(CC1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4CIB - 7UZ C10 H16 O4 C1CCC(CC1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4CIB - 7UZ C10 H16 O4 C1CCC(CC1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7UZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7UZ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CIB; Ligand: 7UZ; Similar sites found with APoc: 165
This union binding pocket(no: 1) in the query (biounit: 4cib.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 6F3M NAD 0.879121
2 3VZ3 NAP 1.0989
3 3VZ3 SSN 1.0989
4 3NJ4 NAD 1.14943
5 2DVX 23A 1.22324
6 1RRM APR 1.29534
7 5GSN FAD 1.3245
8 4QIJ 1HA 1.49701
9 5XH2 NPO 1.52672
10 1OMO NAD 1.5528
11 3QP8 HL0 1.63043
12 2IHK CSF 1.75439
13 3NT6 FAD 1.75824
14 5YB7 ORN 1.75824
15 5YB7 FAD 1.75824
16 1ZPD DPX 1.75824
17 4D9M 0JO 1.75879
18 6AM8 PLT 1.76768
19 1TMO 2MD 1.97802
20 3EFV NAD 1.97802
21 5LP1 71H 2.06186
22 1RJW ETF 2.0649
23 1P7L ANP 2.08877
24 1P7L SAM 2.08877
25 1P7L PPK 2.08877
26 5UAV NDP 2.17391
27 5UAV TFB 2.17391
28 1OTH PAO 2.18069
29 1LLF F23 2.1978
30 2PX6 DH9 2.21519
31 4JK3 NAD 2.3166
32 3WCS MAN NAG GAL 2.3622
33 4GA6 AMP 2.41758
34 3CW9 01A 2.41758
35 4C2G ALA ALA ALA ALA 2.46637
36 2FQX GMP 2.51572
37 2CJF RP4 2.54777
38 3EJ0 11X 2.55102
39 5UR0 NAD 2.5788
40 2ZYI STE 2.63736
41 1EU1 MGD 2.63736
42 2ZJ1 ARJ 2.63736
43 2ZJ1 NAD 2.63736
44 6FKW PQQ 2.63736
45 1CT9 AMP 2.63736
46 4OB6 S2T 2.6393
47 5JIB OIA 2.67062
48 6GZD LCI 2.6738
49 5DRB 5FJ 2.74914
50 4MYD 164 2.77778
51 3BMN NAP 2.77778
52 5AOA PPI 2.7972
53 6F97 FAD 2.85714
54 2WET FAD 2.85714
55 5KVS 6XR 2.85714
56 3HAZ NAD 2.85714
57 4LXH C1E 2.88809
58 3C8Z 5CA 2.89855
59 1V1A ADP 2.91262
60 5EJ2 NAD 2.92208
61 2CUN 3PG 2.92683
62 5IWQ PLP 2.99539
63 2HU5 GLY PHE 3.07692
64 1YBQ BDH 3.07692
65 6B0K G4S 9RN G4S 9RN G4S 3.10421
66 2AMT GPP 3.14465
67 5HC0 NPO 3.28767
68 3EBL GA4 3.28767
69 5VN0 FAD 3.2967
70 2WVZ KIF 3.2967
71 1NYT NAP 3.32103
72 1KDK DHT 3.38983
73 5ZRR 9J3 3.39623
74 2WUF KEM 3.43643
75 1IUP ALQ 3.5461
76 4IZC 1GZ 3.63636
77 4HDH ATP 3.73626
78 1M3U KPL 3.78788
79 4PVD NDP 3.80117
80 1W8S FBP 3.80228
81 3CY2 MB9 3.82166
82 3GGO NAI 3.82166
83 3V66 D3A 3.82353
84 1WYV PLP AOA 3.88128
85 4XZ3 COA 3.91304
86 6IKG MET ALA ALA 3.95604
87 1FFU FAD 3.95604
88 4RGA 3PV 4.07125
89 1NZY BCA 4.08922
90 2WKW W22 4.26829
91 4GLJ RHB 4.3771
92 5JR6 01B PRO PRO ALA NH2 4.3956
93 5NN0 92H 4.3956
94 1F0X FAD 4.3956
95 4U63 FAD 4.3956
96 5THQ NDP 4.41176
97 2NU8 COA 4.51389
98 5HCY 60D 4.53172
99 2PV7 NAD 4.69799
100 4I4Z 2NE 4.72727
101 1QZY TDE 4.83517
102 6GBX S77 4.86322
103 4G9N NGA 4.8951
104 5EFQ ADP 4.89914
105 5IDB BMA 4.92958
106 4UHF BUA 4.96454
107 1A8R GTP 4.97738
108 4OTH DRN 4.98534
109 5UFN SAH 5.04202
110 4Q4K FMN 5.04202
111 6BQ6 TER 5.13595
112 4I42 1HA 5.26316
113 5ZZ6 NAD 5.28846
114 2AG8 NAP 5.32319
115 2H7C COA 5.49451
116 3LCC SAH 5.53191
117 4D9C PMP 5.55556
118 2D5A COA 5.55556
119 2RHW C0E 5.65371
120 1PN0 IPH 5.71429
121 1PN0 FAD 5.71429
122 3C2O NTM 5.78231
123 5B2E MQG 5.88235
124 2NP9 YE1 5.90909
125 3ML1 MGD 5.92593
126 5HZ9 5M8 5.92593
127 2OAZ I96 5.96206
128 2FWP ICR 6.01093
129 4LOO SB4 6.09418
130 1SG4 CO8 6.15385
131 5ZUN 9JX 6.22951
132 3O9L LPN 6.25
133 3RYC GTP 6.29371
134 4X7G NAP 6.3745
135 2NSJ C2R 6.50888
136 5APK 76E 6.79245
137 4NST ADP 7.12251
138 1WY7 SAH 7.24638
139 2CKM AA7 7.25275
140 2DT5 NAD 7.58294
141 3TLC 7MD 7.81671
142 5G3N X28 7.87402
143 1T90 NAD 7.91209
144 3L24 GOA 7.93037
145 1ZB6 GST 8.14332
146 2C6Q IMP 8.26211
147 5E58 CPZ 8.57143
148 4FN4 NAD 8.66142
149 6C4N NAP 8.68597
150 5WUW NAP 8.7108
151 4CNK FAD 8.95141
152 1MDC PLM 9.09091
153 1J0D 5PA 9.38416
154 2GZ3 NAP 9.56284
155 2Z7R STU 10.2804
156 2ZL4 ALA ALA ALA ALA 11.7347
157 3RGG AIR 12.5786
158 3Q9N COA 13.2911
159 1GT6 OLA 13.3829
160 3NFD COA 15.0327
161 4CPB GAL CN8 15.7025
162 4FBL SPD 17.0819
163 4D0G GTP 21.1429
164 1XRO LEU 23.2082
165 5LVP ATP 33.3333
Pocket No.: 2; Query (leader) PDB : 4CIB; Ligand: 7UZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4cib.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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