Receptor
PDB id Resolution Class Description Source Keywords
4NZF 2.19 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF ABP-D197A (A GH27-B-L-ARABINOPYRANOSIDA GEOBACILLUS STEAROTHERMOPHILUS), IN COMPLEX WITH ARABINOSE GEOBACILLUS STEAROTHERMOPHILUS TIM BARREL GLYCOSIDE HYDROLASE HYDROLASE
Ref.: STRUCTURE-SPECIFICITY RELATIONSHIPS IN ABP, A GH27 BETA-L-ARABINOPYRANOSIDASE FROM GEOBACILLUS STEAROTHERMOPHILUS T6 ACTA CRYSTALLOGR.,SECT.D V. 70 2994 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:514;
A:512;
C:508;
D:505;
B:515;
F:505;
C:517;
C:507;
A:509;
F:507;
A:513;
A:511;
A:507;
B:512;
H:505;
E:514;
B:516;
H:507;
D:508;
H:504;
C:511;
B:507;
A:504;
B:506;
E:512;
C:516;
A:506;
D:512;
G:507;
E:510;
C:512;
G:505;
D:511;
E:506;
A:505;
G:508;
C:514;
F:509;
B:518;
G:504;
D:507;
E:507;
C:513;
H:508;
C:509;
F:503;
F:511;
E:509;
E:511;
B:508;
B:511;
G:503;
E:508;
B:509;
F:504;
F:508;
C:518;
A:510;
F:512;
G:509;
G:506;
D:514;
F:510;
E:516;
F:513;
A:508;
H:506;
B:517;
D:509;
B:514;
E:515;
B:513;
F:506;
D:513;
C:510;
A:503;
B:505;
C:515;
D:510;
B:510;
D:506;
E:513;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
GOL A:501;
G:501;
E:502;
F:501;
C:502;
D:502;
C:503;
B:503;
E:501;
B:502;
H:502;
D:501;
B:501;
E:504;
C:504;
C:501;
E:503;
H:501;
C:505;
D:503;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ARB F:502;
B:504;
G:502;
C:506;
E:505;
A:502;
D:504;
H:503;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
150.13 C5 H10 O5 C1[C@...
CIT A:515;
G:510;
E:517;
B:519;
D:515;
C:519;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NZF 2.19 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF ABP-D197A (A GH27-B-L-ARABINOPYRANOSIDA GEOBACILLUS STEAROTHERMOPHILUS), IN COMPLEX WITH ARABINOSE GEOBACILLUS STEAROTHERMOPHILUS TIM BARREL GLYCOSIDE HYDROLASE HYDROLASE
Ref.: STRUCTURE-SPECIFICITY RELATIONSHIPS IN ABP, A GH27 BETA-L-ARABINOPYRANOSIDASE FROM GEOBACILLUS STEAROTHERMOPHILUS T6 ACTA CRYSTALLOGR.,SECT.D V. 70 2994 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 4NZF - ARB C5 H10 O5 C1[C@@H]([....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 4NZF - ARB C5 H10 O5 C1[C@@H]([....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 4NZF - ARB C5 H10 O5 C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ARB; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP 1 1
2 0MK 1 1
3 RIP 1 1
4 LXC 1 1
5 ARA 1 1
6 ARB 1 1
7 XYS 1 1
8 HSY 1 1
9 BXP 0.414634 0.84375
10 XYP XYP 0.414634 0.84375
11 XYS XYP 0.414634 0.84375
12 XYS XYS 0.414634 0.84375
13 XYP XYS 0.414634 0.84375
14 FU4 0.4 0.896552
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NZF; Ligand: ARB; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 4nzf.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4AMW 5DI 0.003234 0.42887 1.5625
2 2ZQ0 ACR 0.02366 0.40348 1.5625
3 4B9Z ACR 0.0007815 0.41131 2.00893
4 4L3L 5FI 0.03743 0.40429 2.63158
5 2ZX7 ZX7 0.006737 0.42964 2.67857
6 3C2O NTM 0.01851 0.41807 2.72109
7 3L4U DSK 0.003276 0.4494 2.90179
8 3LPP KTL 0.003363 0.4408 2.90179
9 3GFZ FMN 0.01341 0.40627 2.90557
10 3M2W L8I 0.009807 0.41304 3.01003
11 3E7O 35F 0.04521 0.40215 3.05556
12 1QPR PPC 0.01127 0.42179 3.16901
13 1H8S AIC 0.00859 0.40096 3.1746
14 5X7Q BGC 0.02079 0.43852 3.34821
15 5E1Q LAT GLA 0.0001874 0.48875 3.57143
16 5ML3 DL3 0.04787 0.40591 4.02685
17 1REQ DCA 0.04657 0.41188 4.46429
18 4C2V YJA 0.03997 0.40276 4.54545
19 2IYG FMN 0.002326 0.4099 4.83871
20 4O8A FAD 0.01372 0.43006 4.91071
21 3WEO ACR GLC GLC GLC GLC 0.01196 0.42522 5.13393
22 1MJJ HAL 0.03388 0.40004 5.47945
23 4NMC 2OP 0.02052 0.42611 6.47321
24 4NMC FAD 0.0214 0.42611 6.47321
25 2TPS TPS 0.02149 0.41328 6.60793
26 4C2W ANP 0.007937 0.4152 7.69231
27 4KCF FMN 0.01703 0.40109 9.2511
28 2QCS ANP 0.01979 0.41517 11.1429
29 5UKL SIX 0.01751 0.41934 11.2903
30 2WEL K88 0.007731 0.40233 12.6667
31 5HJO XD3 0.002212 0.44255 14.2857
32 5H9O GLC 0.002691 0.41494 14.2857
33 5M12 7D0 0.000001176 0.54405 17.6339
34 3DLS ADP 0.01656 0.40386 20.2985
35 1KTC NGA 0.00003107 0.52654 37.5309
36 3H55 GLA 0.000003902 0.58159 37.75
37 3S5Y DGJ 0.00002729 0.53975 38.9447
38 5AWQ GLC GLC GLC 0.0004345 0.40495 39.5089
39 1UAS GLA 0.0000003095 0.62796 48.895
Pocket No.: 2; Query (leader) PDB : 4NZF; Ligand: ARB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4nzf.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4NZF; Ligand: ARB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4nzf.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4NZF; Ligand: ARB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4nzf.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4NZF; Ligand: ARB; Similar sites found: 7
This union binding pocket(no: 5) in the query (biounit: 4nzf.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5D4Y BXP 0.01171 0.40436 1.97183
2 2BW7 ECS 0.02051 0.43162 3.65297
3 3KYQ DPV 0.01304 0.40206 4.0201
4 2XG9 NOJ GLC 0.04845 0.40092 5.35714
5 2VPY MGD 0.02969 0.43213 5.35948
6 4EHU ANP 0.02259 0.40509 9.42029
7 1H6H PIB 0.01536 0.40104 14.6853
Pocket No.: 6; Query (leader) PDB : 4NZF; Ligand: ARB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4nzf.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4NZF; Ligand: ARB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4nzf.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4NZF; Ligand: ARB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4nzf.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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