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Receptor
PDB id Resolution Class Description Source Keywords
8CAT 2.5 Å EC: 1.11.1.6 THE NADPH BINDING SITE ON BEEF LIVER CATALASE BOS TAURUS OXIDOREDUCTASE H2O2 ACCEPTOR
Ref.: THE NADPH BINDING SITE ON BEEF LIVER CATALASE. PROC.NATL.ACAD.SCI.USA V. 82 1604 1985
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:507;
B:507;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
NDP A:508;
B:508;
Valid;
Valid;
none;
none;
Kd < 10 nM
745.421 C21 H30 N7 O17 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
8CAT 2.5 Å EC: 1.11.1.6 THE NADPH BINDING SITE ON BEEF LIVER CATALASE BOS TAURUS OXIDOREDUCTASE H2O2 ACCEPTOR
Ref.: THE NADPH BINDING SITE ON BEEF LIVER CATALASE. PROC.NATL.ACAD.SCI.USA V. 82 1604 1985
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1DGB - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 8CAT Kd < 10 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 7CAT Kd < 10 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
4 1DGF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 1DGG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
6 4BLC - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1DGB - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 8CAT Kd < 10 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 7CAT Kd < 10 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
4 1DGF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 1DGG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
6 4BLC - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1DGB - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 8CAT Kd < 10 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 7CAT Kd < 10 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
4 1DGF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 1DGG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
6 4BLC - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
7 4B7H - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 4B7F - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 4B7G - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 4QOR - 2CH C6 H5 Cl O c1ccc(c(c1....
11 4QON - CAQ C6 H6 O2 c1ccc(c(c1....
12 4QOP - HQE C6 H6 O2 c1cc(ccc1O....
13 4QOO - RCO C6 H6 O2 c1cc(cc(c1....
14 4QOQ - JZ3 C7 H8 O2 COc1ccccc1....
15 4QOM - PYG C6 H6 O3 c1cc(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDP; Similar ligands found: 172
No: Ligand ECFP6 Tc MDL keys Tc
1 NDP 1 1
2 0WD 0.827273 1
3 NAI 0.803738 0.986842
4 NMN AMP PO4 0.794643 0.948052
5 NPW 0.692308 0.962025
6 NZQ 0.686441 0.987013
7 1DG 0.68 1
8 DG1 0.68 1
9 A2R 0.650943 0.909091
10 A22 0.64486 0.934211
11 TXP 0.644628 0.924051
12 ATR 0.640777 0.894737
13 NA7 0.636364 0.886076
14 XNP 0.620968 0.949367
15 AP0 0.598361 0.948718
16 A2P 0.598039 0.881579
17 NJP 0.574803 0.923077
18 25L 0.550847 0.934211
19 ODP 0.550388 0.936709
20 NAX 0.544 0.949367
21 25A 0.53913 0.921053
22 80F 0.537879 0.914634
23 2AM 0.529412 0.87013
24 6V0 0.519685 0.974026
25 NAP 0.514493 0.922078
26 7L1 0.507143 0.763441
27 EAD 0.507143 0.949367
28 A2D 0.504673 0.921053
29 TXE 0.503876 0.935897
30 NA0 0.496454 0.910256
31 TXD 0.496124 0.911392
32 SAP 0.495575 0.875
33 AGS 0.495575 0.875
34 P1H 0.493056 0.925926
35 CO7 0.489796 0.791209
36 TAP 0.489362 0.864198
37 PAP 0.482456 0.907895
38 BA3 0.481818 0.921053
39 NAJ PZO 0.478261 0.924051
40 ATP 0.477876 0.921053
41 HEJ 0.477876 0.921053
42 B4P 0.477477 0.921053
43 AP5 0.477477 0.921053
44 ADP 0.477477 0.921053
45 OAD 0.47541 0.897436
46 AR6 0.473684 0.896104
47 AQP 0.473684 0.921053
48 5FA 0.473684 0.921053
49 APR 0.473684 0.896104
50 AN2 0.473214 0.909091
51 3OD 0.467742 0.897436
52 50T 0.464912 0.884615
53 NAJ PYZ 0.464789 0.879518
54 9X8 0.463415 0.851852
55 PO4 PO4 A A A A PO4 0.463415 0.857143
56 V3L 0.461538 0.896104
57 2A5 0.46087 0.85
58 AT4 0.460177 0.886076
59 A1R 0.459016 0.841463
60 4AD 0.459016 0.875
61 ADQ 0.459016 0.897436
62 OVE 0.458716 0.8375
63 OMR 0.458647 0.813953
64 PPS 0.457627 0.811765
65 AD9 0.456897 0.897436
66 CA0 0.45614 0.897436
67 M33 0.45614 0.884615
68 ADJ 0.455882 0.879518
69 A3P 0.455357 0.894737
70 ACP 0.452174 0.897436
71 ENP 0.451613 0.85
72 UP5 0.451128 0.948052
73 SRP 0.45 0.8625
74 ANP 0.449153 0.897436
75 ACQ 0.449153 0.897436
76 PRX 0.448276 0.82716
77 A3R 0.447154 0.841463
78 5AL 0.445378 0.884615
79 7D4 0.443478 0.8375
80 ADX 0.443478 0.811765
81 6YZ 0.438017 0.897436
82 A 0.436364 0.894737
83 AMP 0.436364 0.894737
84 4TC 0.433824 0.924051
85 7D3 0.433628 0.8375
86 DCA 0.433566 0.788889
87 ETB 0.433566 0.797753
88 BIS 0.433071 0.864198
89 1ZZ 0.433071 0.802326
90 00A 0.432 0.864198
91 ATF 0.429752 0.886076
92 DQV 0.428571 0.934211
93 0T1 0.427586 0.788889
94 5SV 0.427419 0.788235
95 8QN 0.427419 0.884615
96 3AM 0.427273 0.857143
97 N01 0.426573 0.884615
98 PR8 0.425197 0.811765
99 LAD 0.425197 0.821429
100 WAQ 0.425197 0.841463
101 DTP 0.425 0.8375
102 AMO 0.424 0.886076
103 PAJ 0.424 0.843373
104 APC 0.423729 0.886076
105 UPA 0.423358 0.935897
106 48N 0.422222 0.853659
107 FYA 0.421875 0.860759
108 PTJ 0.421875 0.853659
109 CNA 0.421429 0.910256
110 PUA 0.42069 0.9125
111 DND 0.419118 0.910256
112 NXX 0.419118 0.910256
113 AV2 0.418033 0.848101
114 COA 0.417808 0.788889
115 3UK 0.417323 0.897436
116 OOB 0.416 0.909091
117 IVC 0.415584 0.78022
118 DAT 0.415254 0.8375
119 NDO 0.414966 0.897436
120 139 0.414286 0.901235
121 B5V 0.414062 0.886076
122 T99 0.413223 0.886076
123 TAT 0.413223 0.886076
124 3AT 0.413223 0.896104
125 YLB 0.413043 0.784091
126 62F 0.4125 0.823529
127 ABM 0.412281 0.848101
128 B5M 0.412214 0.875
129 YAP 0.412214 0.875
130 YLP 0.411765 0.784091
131 NB8 0.410853 0.853659
132 ME8 0.410853 0.802326
133 SON 0.410256 0.886076
134 DLL 0.409449 0.909091
135 AHX 0.409449 0.853659
136 CAO 0.409396 0.763441
137 30N 0.409396 0.72449
138 AMX 0.409396 0.797753
139 COS 0.409396 0.771739
140 7D5 0.409091 0.8125
141 4UW 0.408759 0.9125
142 F2R 0.408451 0.825581
143 APX 0.407692 0.841463
144 SRA 0.40708 0.85
145 CMX 0.406667 0.788889
146 SCO 0.406667 0.788889
147 TYM 0.405797 0.886076
148 COD 0.405594 0.777778
149 CA6 0.405229 0.70297
150 OXK 0.405229 0.771739
151 AP2 0.405172 0.886076
152 A12 0.405172 0.886076
153 9SN 0.40458 0.853659
154 LAQ 0.404412 0.802326
155 T5A 0.404255 0.914634
156 FAM 0.403974 0.771739
157 ACO 0.403974 0.763441
158 FCX 0.403974 0.763441
159 VO4 ADP 0.403226 0.860759
160 ADP VO4 0.403226 0.860759
161 YLC 0.402878 0.823529
162 1VU 0.402597 0.763441
163 B5Y 0.401515 0.875
164 FA5 0.401515 0.886076
165 HAX 0.401316 0.771739
166 AR6 AR6 0.4 0.871795
167 CAJ 0.4 0.771739
168 AFH 0.4 0.843373
169 APU 0.4 0.923077
170 A U 0.4 0.898734
171 TXA 0.4 0.886076
172 4UU 0.4 0.948052
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 8CAT; Ligand: NDP; Similar sites found with APoc: 41
This union binding pocket(no: 1) in the query (biounit: 8cat.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3BP1 GUN 1.37931
2 5VLQ ANP 1.3834
3 6CGN DA 1.3834
4 3FSY SCA 1.50602
5 1JPA ANP 2.24359
6 3WYJ H78 2.7668
7 4WVW SLT 2.77778
8 5XJ7 87O 2.98507
9 1I0B PEL 3.01205
10 2BHW NEX 3.01724
11 5LX9 OLB 3.16206
12 5GLT BGC GAL NAG GAL 3.16901
13 2XOC ADP 3.83142
14 1TV5 N8E 4.06321
15 3KIH GDL 4.12371
16 1XX4 BAM 4.5977
17 2BCG GER 4.63576
18 1O9U ADZ 4.85714
19 3TDC 0EU 4.94071
20 5C79 PBU 5.33333
21 6CB2 OLC 5.46075
22 1SQL GUN 5.47945
23 3RJY GLC 5.625
24 4RYV ZEA 5.80645
25 4CS9 AMP 5.82011
26 3KP6 SAL 5.96026
27 3E2M E2M 6.48649
28 3O01 DXC 6.49351
29 5I8F ML1 6.66667
30 1RV1 IMZ 7.05882
31 1YRO UDP 7.34266
32 1FX8 BOG 7.82918
33 4NFE BEN 8.43882
34 4V1F BQ1 9.30233
35 1YUC EPH 9.41177
36 1NF8 BOG 11.5942
37 1HBK MYR 13.4831
38 3G08 FEE 14.0351
39 4YSX E23 15.2174
40 3KPE TM3 15.3846
41 2WOR 2AN 16
Pocket No.: 2; Query (leader) PDB : 8CAT; Ligand: NDP; 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: 8cat.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 8CAT; Ligand: NDP; Similar sites found with APoc: 12
This union binding pocket(no: 3) in the query (biounit: 8cat.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1TZD ADP 1.81818
2 3KLL MAL 2.56917
3 4V3I ASP LEU THR ARG PRO 2.72374
4 5E70 RCD 3.75494
5 3VSV XYS 3.75494
6 3STD MQ0 5.45455
7 4L4J NAG NAG BMA MAN NAG 6.33484
8 2NNQ T4B 7.63359
9 4LH7 1X8 9.28793
10 1H16 DTL 11.8577
11 1ZX5 LFR 12
12 2YFB SIN 13.1783
Pocket No.: 4; Query (leader) PDB : 8CAT; Ligand: NDP; 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: 8cat.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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