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Receptor
PDB id Resolution Class Description Source Keywords
1W3T 2.1 Å EC: 4.1.2.20 SULFOLOBUS SOLFATARICUS 2-KETO-3-DEOXYGLUCONATE (KDG) ALDOLA WITH D-KDGAL, D-GLYCERALDEHYDE AND PYRUVATE SULFOLOBUS SOLFATARICUS LYASE ARCHAEAL METABOLISM D-KDGAL PYRUVATE D- GLYCERALDE
Ref.: THE STRUCTURAL BASIS FOR SUBSTRATE PROMISCUITY IN 2-KETO-3-DEOXYGLUCONATE ALDOLASE FROM THE ENTNER-DO PATHWAY IN SULFOLOBUS SOLFATARICUS. J. BIOL. CHEM. V. 279 43886 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3GR A:1297;
B:1297;
C:1297;
D:1297;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
90.078 C3 H6 O3 C([C@...
GOL A:1298;
B:1298;
C:1298;
D:1298;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PYR A:1296;
B:1296;
C:1296;
D:1296;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
88.062 C3 H4 O3 CC(=O...
RSH A:1295;
B:1295;
C:1295;
D:1295;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
180.156 C6 H12 O6 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W3T 2.1 Å EC: 4.1.2.20 SULFOLOBUS SOLFATARICUS 2-KETO-3-DEOXYGLUCONATE (KDG) ALDOLA WITH D-KDGAL, D-GLYCERALDEHYDE AND PYRUVATE SULFOLOBUS SOLFATARICUS LYASE ARCHAEAL METABOLISM D-KDGAL PYRUVATE D- GLYCERALDE
Ref.: THE STRUCTURAL BASIS FOR SUBSTRATE PROMISCUITY IN 2-KETO-3-DEOXYGLUCONATE ALDOLASE FROM THE ENTNER-DO PATHWAY IN SULFOLOBUS SOLFATARICUS. J. BIOL. CHEM. V. 279 43886 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1W3T - 3GR C3 H6 O3 C([C@H](C=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1W3T - 3GR C3 H6 O3 C([C@H](C=....
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 1W3T - 3GR C3 H6 O3 C([C@H](C=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3GR; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 GXV 1 1
2 3GR 1 1
3 RB5 0.4 0.809524
4 XLS 0.4 0.809524
5 ROR 0.4 0.809524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W3T; Ligand: 3GR; Similar sites found with APoc: 98
This union binding pocket(no: 1) in the query (biounit: 1w3t.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 5EZU MYR None
2 1JQY A32 None
3 3NZ1 3NY 1.53257
4 2C49 ADN 1.70068
5 2ZA5 2FF 2.04082
6 4V3C C 2.04082
7 2Q7D ANP 2.04082
8 2POC BG6 2.38095
9 6CLV 6MB 2.4055
10 2JAJ D20 2.42215
11 5GWT SIN 2.51799
12 5GWT NAD 2.51799
13 2JIG PD2 2.67857
14 5EHR 5OD 2.72109
15 5GUD NDP 2.72109
16 6FUL E7Z 2.72109
17 4AZW ATP 3.06122
18 6EYT UDP 3.40136
19 4N02 FNR 3.40136
20 2FLI DX5 3.63636
21 5VM6 9EG 3.64964
22 5HV0 AKG 3.68664
23 1IR2 CAP 3.7415
24 5T67 SAH 3.7415
25 5C3R AKG 3.7415
26 5C3R HMU 3.7415
27 4NPL AKG 4
28 1TKK ALA GLU 4.08163
29 3C1M ANP 4.08163
30 1UNB PN1 4.08163
31 1UNB AKG 4.08163
32 5XWC 8GL 4.08163
33 5XWC NAP 4.08163
34 5XWC 2IT 4.08163
35 5AK8 ALA ARG 4.08163
36 3H22 B53 4.08163
37 2V6A CAP 4.28571
38 2V68 CAP 4.28571
39 2V67 CAP 4.28571
40 2V63 CAP 4.28571
41 2VDH CAP 4.28571
42 1GK8 CAP 4.28571
43 3KDN CAP 4.42177
44 5WP4 SAH 4.42177
45 1UZD CAP 4.47761
46 5XEG AKG 4.7619
47 5AIG VPR 4.8
48 1UZH CAP 4.91803
49 4RFR RHN 4.92611
50 1BWV CAP 5.07246
51 4FE2 ADP 5.09804
52 4P5Z Q7M 5.10204
53 3VKC FPQ 5.24476
54 4BVA T3 5.44218
55 3E85 BSU 5.6962
56 3VSV XYP 5.78231
57 3V2U ATP 5.78231
58 3MF2 AMP 5.78231
59 2Y5S 78H 5.78231
60 1M6P M6P 5.92105
61 5LJB RTL 5.92593
62 4D42 W0I 6.02837
63 4D42 NAP 6.02837
64 3F5O UOC COA 6.08108
65 4NKT 2KH 6.12245
66 1QS8 IVA VAL VAL STA ALA STA 6.12245
67 1KBI PYR 6.46258
68 1KBI FMN 6.46258
69 5L3S GNP 6.46258
70 1YKD CMP 6.46258
71 5N9Z CAP 6.47482
72 5OYA CAP 6.47482
73 5J1S ATP 6.69014
74 5O9W AKG 7.14286
75 4CQM NAP 7.37705
76 1QIN GIP 7.65027
77 3VZS NAP 7.82313
78 4J25 OGA 8.73362
79 4XVU ATP 9.67742
80 4GA6 AMP 9.86395
81 4OCT AKG 9.90991
82 4MNS 2AX 10.0629
83 1RBO CAP 10.2041
84 1WDD CAP 10.2041
85 1IR1 CAP 10.2041
86 2RGH FAD 10.2041
87 1T36 ADP 10.2041
88 1TID ATP 10.2941
89 5WO4 B7V 11.9048
90 1RBL CAP 13.7615
91 2BMB PMM 14.966
92 2QL9 CIT 15.4639
93 5EYK 5U5 18.6441
94 4PTN GXV 41.1079
95 4BWL MN9 42.1769
96 4IMG NGF 45.0512
97 5KZD RCJ 48.1229
98 1F74 NAY 48.8055
Pocket No.: 2; Query (leader) PDB : 1W3T; Ligand: 3GR; Similar sites found with APoc: 26
This union binding pocket(no: 2) in the query (biounit: 1w3t.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3BXO UPP 2.09205
2 3JWH SAH 2.30415
3 3DER ALA LYS 2.38095
4 5GUD 2IT 2.72109
5 2Y6P CTP 3.4188
6 5I7S NAD 3.62319
7 5I7S E9P 3.62319
8 2UZ1 TPP 3.7415
9 1P4A PCP 3.85965
10 2XBK XBK 4.42177
11 1LN1 DLP 4.6729
12 5LRT ADP 4.7619
13 6H3O FAD 5.10204
14 5Z2L NDP 5.30612
15 1TB3 FMN 5.44218
16 1FDJ 2FP 5.78231
17 4HEQ FMN 6.16438
18 4FHD 0TT 6.46258
19 4FHD EEM 6.46258
20 1Y7I SAL 7.83582
21 5WQP NCA 8.11966
22 1V8B NAD 8.84354
23 3FWY ADP 8.84354
24 2BNF UTP 9.95851
25 1H74 ADP 11.2245
26 5NIU 8YZ 15.625
Pocket No.: 3; Query (leader) PDB : 1W3T; Ligand: 3GR; Similar sites found with APoc: 18
This union binding pocket(no: 3) in the query (biounit: 1w3t.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 2C78 PUL 1.70068
2 5DEY 59T 2.04082
3 5LIA 6XN 2.04082
4 1SZ2 BGC 2.10843
5 3HDY GDU 2.38095
6 3HDY FDA 2.38095
7 2J4K U5P 3.09735
8 5JSD 1GN ACY GAL ACY 1GN BGC GAL BGC 3.61613
9 5JSD ACY 1GN GAL 1GN BGC ACY GAL BGC 3.61613
10 3IAE D7K 3.7415
11 4NZF ARB 3.7415
12 4Z87 5GP 4.7619
13 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 5.07246
14 6G0X RAM GLC GLA NAG NDG NAG 5.10204
15 5Y72 DST 5.44218
16 4QYN RTL 7.5188
17 1KZN CBN 8.78049
18 1HDR NAD 11.4754
Pocket No.: 4; Query (leader) PDB : 1W3T; Ligand: 3GR; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 1w3t.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 5FD0 NAG 5.78231
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