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Receptor
PDB id Resolution Class Description Source Keywords
1NME 1.6 Å EC: 3.4.22.- STRUCTURE OF CASP-3 WITH TETHERED SALICYLATE HOMO SAPIENS CYSTEINE PROTEINASE; SULFONAMIDE INHIBITION APOPTOSIS HYDROLASE
Ref.: IN SITU ASSEMBLY OF ENZYME INHIBITORS USING EXTENDED TETHERING. NAT.BIOTECHNOL. V. 21 308 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
158 A:9001;
Part of Protein;
none;
submit data
205.232 C7 H11 N O4 S CC(=O...
159 B:9002;
Valid;
none;
submit data
277.317 C9 H11 N O5 S2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NME 1.6 Å EC: 3.4.22.- STRUCTURE OF CASP-3 WITH TETHERED SALICYLATE HOMO SAPIENS CYSTEINE PROTEINASE; SULFONAMIDE INHIBITION APOPTOSIS HYDROLASE
Ref.: IN SITU ASSEMBLY OF ENZYME INHIBITORS USING EXTENDED TETHERING. NAT.BIOTECHNOL. V. 21 308 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1NME - 159 C9 H11 N O5 S2 c1cc(c(cc1....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6BFO - ACE ASP GLU VAL ASP 0QE n/a n/a
2 6BGQ - ACE ASP GLU VAL ASP 0QE n/a n/a
3 6BG0 - ACE ASP GLU VAL ASP 0QE n/a n/a
4 6BDV - ACE ASP GLU VAL ASP 0QE n/a n/a
5 6BGS - ACE ASP GLU VAL ASP 0QE n/a n/a
6 6BH9 - ACE ASP GLU VAL ASP 0QE n/a n/a
7 6BFK - ACE ASP GLU VAL ASP 0QE n/a n/a
8 6BG4 - ACE ASP GLU VAL ASP 0QE n/a n/a
9 6BFL - ACE ASP GLU VAL ASP 0QE n/a n/a
10 6BGK - ACE ASP GLU VAL ASP 0QE n/a n/a
11 6BFJ - ACE ASP GLU VAL ASP 0QE n/a n/a
12 1NME - 159 C9 H11 N O5 S2 c1cc(c(cc1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3KJQ Ki = 1.32 uM B94 C26 H30 Cl N5 O9 CC(=O)[C@H....
2 6BFJ - ACE ASP GLU VAL ASP 0QE n/a n/a
3 1NME - 159 C9 H11 N O5 S2 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 159; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 159 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: 109
This union binding pocket(no: 1) in the query (biounit: 1nme.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 5EQ0 5R0 PHE ALA LEU ELY 5R5 None
2 5E50 ALA TYR ASP GLU SEP TPO ASP GLU GLU None
3 6APV 3L4 1.36986
4 5BSH PRO 2.05479
5 3PUN FUC GAL NDG FUC 2.17391
6 6CAM BGC 3.42466
7 4G6I RS3 3.42466
8 3SJK LYS PRO VAL LEU ARG THR ALA 4.10959
9 6EMU SAM 4.10959
10 4YLU R30 4.34783
11 3QXV MTX 4.7619
12 3NYQ MCA 4.79452
13 3NYQ AMP 4.79452
14 3C88 ARG ARG GLY CYS NH2 5.43478
15 2VUT NAD 5.47945
16 5VEG FMN 5.47945
17 1AG9 FMN 5.47945
18 1DDG FAD 5.47945
19 2W3O TYR ALA GLY SEP TPO ASP GLU ASN 6.19469
20 5F3I 5UJ 6.52174
21 4GAH 0ET 6.52174
22 2D1S SLU 6.52174
23 2PI8 NAG NAG NAG NAG NAG NAG 6.52174
24 5M06 ADP 6.52174
25 3IES M24 6.52174
26 2BVE PH5 6.72269
27 4MFL MFK 6.84932
28 4GXQ ATP 6.84932
29 4FUT ATP 6.84932
30 6FX2 FUC C4W NAG BMA MAN NAG GAL 6.97674
31 3AHW 2AM 7.01754
32 1UXX XYP XYP XYP XYP XYP 7.5188
33 1SQA UI1 7.53425
34 4YZC STU 7.53425
35 5A89 ADP 7.53425
36 5A89 FMN 7.53425
37 2Y0E UGA 7.53425
38 1GJC 130 7.53425
39 4U03 GTP 7.6087
40 4U03 TLL 7.6087
41 4C2C ALA VAL PRO ALA 7.6087
42 5XFV FMN 7.6087
43 1GWN GTP 7.6087
44 1MWH GTG 8.21918
45 2O0J ADP 8.21918
46 4XDZ NDP 8.21918
47 1QHO ABD 8.69565
48 2TPI ILE VAL 8.69565
49 4GID 0GH 8.69565
50 4Z5W TYS ILE TYS THR GLN 8.69565
51 1JG9 GLC 8.69565
52 5I35 ANP 8.69565
53 5BRT FAD 8.69565
54 5BRT CH9 8.69565
55 1LDN NAD 8.90411
56 1NML CIT 8.90411
57 2QHV OC9 8.90411
58 2QHS OCA 8.90411
59 6GWR FEW 8.90411
60 5G3U FDA 9.58904
61 2EJU SAH 9.58904
62 2IDO TMP 9.63855
63 2ZE3 AKG 9.78261
64 4M5S GLY GLU ARG THR ILE PRO ILE THR ARG GLU 10.3448
65 3RWP ABQ 10.8696
66 5BSR AMP 10.8696
67 1S3G AP5 10.8696
68 3QOX SAH 10.9589
69 2QZX IVA VAL VAL STA ALA STA 10.9589
70 1T3Q FAD 10.9589
71 5GXU FMN 11.6438
72 1H0H MGD 11.9565
73 6IS0 SAH 11.9565
74 1YQS BSA 11.9565
75 1M2W MTL 11.9565
76 4UYW H1S 12.3288
77 2H6T IVA VAL VAL STA ALA STA 12.3288
78 5N9X 8QN 13.0137
79 2P41 SAH 13.0137
80 5UGH 8AJ 13.0137
81 5CKS 52L 13.0137
82 1KQF MGD 13.0435
83 1JXZ BCA 13.0435
84 5ECP ATP 13.6986
85 5ECP MET 13.6986
86 5ECP JAA 13.6986
87 1RM6 FAD 14.1304
88 3EMY IVA VAL VAL STA ALA STA 14.1304
89 1IZE IVA VAL VAL STA ALA STA 15.2174
90 1OIX GDP 16.3043
91 1ZMT RNO 16.3043
92 1USF FMN 16.4384
93 1USF NAP 16.4384
94 1OBV FMN 16.4384
95 5C79 PBU 17.3913
96 5ULP KB1 17.8082
97 2H9E DTY ILE ARG LEU LPD 20.6522
98 2GZ3 NAP 22.6027
99 3FJO FMN 22.8261
100 3WV1 WHH 23.2877
101 2UUU FAD 23.913
102 2UUU PL3 23.913
103 1VGR COA 25
104 4ITR GDP 27.1739
105 2I0K FAD 28.2609
106 3LKJ LKJ 29.3478
107 2IV2 MGD 30.4348
108 5MRH Q9Z 30.4348
109 1IR3 ANP 33.3333
Pocket No.: 2; Query (leader) PDB : 1NME; Ligand: 159; 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: 1nme.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1nme.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1nme.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 1nme.bio5) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 4V3C C 11.6438
Pocket No.: 6; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1nme.bio5) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: 6
This union binding pocket(no: 7) in the query (biounit: 1nme.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1GRO ICT 5.47945
2 5JFL NAD 8.90411
3 1KRP DT DT PST 10.274
4 1TDF FAD 15.2174
5 2P8O BVA 16.0305
6 1O94 AMP 19.1781
Pocket No.: 8; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: 2
This union binding pocket(no: 8) in the query (biounit: 1nme.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1B1C FMN 6.84932
2 3WDM ADN 15.0685
Pocket No.: 9; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 1nme.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1nme.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 1nme.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 1nme.bio4) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 1nme.bio4) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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