Receptor
PDB id Resolution Class Description Source Keywords
1d7a 2.5 Å EC: 4.1.1.21 CRYSTAL STRUCTURE OF E. COLI PURE-MONONUCLEOTIDE COMPLEX. ESCHERICHIA COLI THREE-LAYER (ALPHA-BETA-ALPHA) SANDWICH N5-CAIR MUTASE (PUREAMINOIMIDAZOLE RIBONUCLEOTIDE (AIR) LYASE
Ref.: CRYSTAL STRUCTURE OF ESCHERICHIA COLI PURE, AN UNUS MUTASE IN THE PURINE BIOSYNTHETIC PATHWAY. STRUCTURE FOLD.DES. V. 7 1395 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AIR A:300;
B:350;
C:400;
D:450;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
295.186 C8 H14 N3 O7 P c1c(n...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2NSJ 2.31 Å EC: 4.1.1.21 E. COLI PURE H45Q MUTANT COMPLEXED WITH CAIR ESCHERICHIA COLI CENTRAL THREE-LAYER ALPHA-BETA-ALPHA SANDWICH KINKED C-TERMHELIX LYASE
Ref.: N(5)-CAIR MUTASE: ROLE OF A CO(2) BINDING SITE AND MOVEMENT IN CATALYSIS. BIOCHEMISTRY V. 46 2842 2007
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2NSL Kd = 20.9 uM C2R C9 H14 N3 O9 P c1nc(c(n1[....
2 2NSH - NIA C8 H13 N4 O9 P c1nc(c(n1[....
3 2ATE - NIA C8 H13 N4 O9 P c1nc(c(n1[....
4 2NSJ Kd = 16.3 uM C2R C9 H14 N3 O9 P c1nc(c(n1[....
5 1D7A - AIR C8 H14 N3 O7 P c1c(n(cn1)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2NSL Kd = 20.9 uM C2R C9 H14 N3 O9 P c1nc(c(n1[....
2 2NSH - NIA C8 H13 N4 O9 P c1nc(c(n1[....
3 2ATE - NIA C8 H13 N4 O9 P c1nc(c(n1[....
4 2NSJ Kd = 16.3 uM C2R C9 H14 N3 O9 P c1nc(c(n1[....
5 1D7A - AIR C8 H14 N3 O7 P c1c(n(cn1)....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2FW6 Kd = 1.2 mM CIT C6 H8 O7 C(C(=O)O)C....
2 2FWI - AIR C8 H14 N3 O7 P c1c(n(cn1)....
3 2FWJ - AIR C8 H14 N3 O7 P c1c(n(cn1)....
4 2FWP Kd = 0.78 uM ICR C9 H14 N3 O9 P [H]/N=C1/[....
5 2NSL Kd = 20.9 uM C2R C9 H14 N3 O9 P c1nc(c(n1[....
6 2NSH - NIA C8 H13 N4 O9 P c1nc(c(n1[....
7 2ATE - NIA C8 H13 N4 O9 P c1nc(c(n1[....
8 2NSJ Kd = 16.3 uM C2R C9 H14 N3 O9 P c1nc(c(n1[....
9 1D7A - AIR C8 H14 N3 O7 P c1c(n(cn1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AIR; Similar ligands found: 108
No: Ligand ECFP6 Tc MDL keys Tc
1 AIR 1 1
2 7RA 0.591549 0.914286
3 C2R 0.573529 0.942029
4 AMZ 0.573529 0.955882
5 AMP 0.571429 0.927536
6 A 0.571429 0.927536
7 NIA 0.557143 0.878378
8 7RP 0.534247 0.884058
9 AAM 0.527027 0.927536
10 RMB 0.527027 0.855072
11 6MZ 0.52 0.887324
12 71V 0.513158 0.842105
13 IRN 0.507692 0.907692
14 1RB 0.506849 0.867647
15 P2P 0.506667 0.859155
16 IMO 0.506667 0.859155
17 FAI 0.506667 0.955882
18 RBZ 0.5 0.857143
19 5GP 0.493671 0.890411
20 G 0.493671 0.890411
21 JLN 0.486842 0.927536
22 G7M 0.481013 0.855263
23 RVP 0.478873 0.884058
24 PGS 0.475 0.794872
25 PMO 0.474359 0.830986
26 IMP 0.468354 0.888889
27 ADP 0.468354 0.901408
28 45A 0.467532 0.875
29 A2D 0.467532 0.875
30 ABM 0.467532 0.875
31 6IA 0.464286 0.797468
32 93A 0.4625 0.790123
33 AMP MG 0.460526 0.885714
34 BA3 0.455696 0.875
35 AP2 0.455696 0.864865
36 A12 0.455696 0.864865
37 OK8 0.453488 0.915493
38 6C6 0.452381 0.84
39 HEJ 0.451219 0.901408
40 ATP 0.451219 0.901408
41 B4P 0.45 0.875
42 AP5 0.45 0.875
43 25A 0.449438 0.901408
44 PRX 0.445783 0.851351
45 AQP 0.445783 0.901408
46 5FA 0.445783 0.901408
47 APC 0.445783 0.864865
48 AN2 0.444444 0.888889
49 AT4 0.444444 0.864865
50 XMP 0.443038 0.876712
51 SRA 0.441558 0.876712
52 CA0 0.439024 0.851351
53 AU1 0.439024 0.876712
54 M33 0.439024 0.863014
55 ADX 0.439024 0.7875
56 2SA 0.436782 0.84
57 KG4 0.433735 0.851351
58 50T 0.433735 0.888889
59 ACP 0.433735 0.876712
60 8LH 0.431818 0.84
61 LJN 0.43038 0.8
62 T99 0.430233 0.864865
63 ACQ 0.430233 0.876712
64 TAT 0.430233 0.864865
65 AR6 0.428571 0.875
66 APR 0.428571 0.875
67 HQG 0.426966 0.888889
68 GUO 0.426966 0.928571
69 ADP BEF 0.426829 0.873239
70 ADP MG 0.426829 0.873239
71 7DD 0.426829 0.887324
72 8LE 0.425287 0.828947
73 8BR 0.425 0.890411
74 ADV 0.423529 0.84
75 RBY 0.423529 0.84
76 AD9 0.423529 0.876712
77 AGS 0.423529 0.853333
78 ITT 0.421687 0.847222
79 6K6 0.417582 0.887324
80 6YZ 0.41573 0.876712
81 ANP 0.413793 0.876712
82 MGQ 0.413043 0.844156
83 PRT 0.412371 0.888889
84 RGT 0.412371 0.864865
85 7DT 0.411765 0.887324
86 1PR 0.410526 0.878378
87 5AL 0.409091 0.863014
88 V2G 0.409091 0.831169
89 N6P 0.408602 0.871429
90 APC MG 0.406977 0.849315
91 ATP MG 0.406977 0.873239
92 ADP PO3 0.406977 0.873239
93 GRF 0.40678 0.727273
94 A22 0.406593 0.888889
95 MAP 0.406593 0.853333
96 ATF 0.404494 0.864865
97 ANP MG 0.404494 0.863014
98 ALF ADP 0.404494 0.805195
99 BEF ADP 0.402299 0.849315
100 HFD 0.402299 0.853333
101 O02 0.402299 0.831169
102 JSQ 0.402299 0.853333
103 5SV 0.402174 0.807692
104 OOB 0.402174 0.863014
105 OZV 0.402174 0.875
106 MZP 0.4 0.884058
107 SRP 0.4 0.84
108 MGV 0.4 0.802469
Similar Ligands (3D)
Ligand no: 1; Ligand: AIR; Similar ligands found: 86
No: Ligand Similarity coefficient
1 C5P 0.9480
2 C 0.9479
3 FN5 0.9479
4 CH 0.9479
5 U5P 0.9428
6 H2U 0.9425
7 UP6 0.9396
8 GAR 0.9359
9 UMP 0.9272
10 PSU 0.9271
11 DC 0.9239
12 DCM 0.9239
13 DOC 0.9234
14 DU 0.9223
15 UMC 0.9212
16 U 0.9197
17 DDN 0.9195
18 TKW 0.9194
19 DUS 0.9185
20 BMP 0.9181
21 9L3 0.9166
22 NUP 0.9165
23 CAR 0.9159
24 U6M 0.9152
25 BMQ 0.9148
26 TMP 0.9142
27 S5P 0.9116
28 16B 0.9096
29 5BU 0.9078
30 5FU 0.9070
31 5IU 0.9061
32 FDM 0.9045
33 U4S 0.8973
34 QBT 0.8968
35 D4M 0.8964
36 2DT 0.8962
37 NLD 0.8962
38 O7E 0.8960
39 NYM 0.8959
40 5CM 0.8944
41 RI2 0.8921
42 FNU 0.8920
43 FDQ 0.8918
44 BRU 0.8908
45 6CN 0.8907
46 UFP 0.8903
47 8RK 0.8860
48 U3S 0.8842
49 FGR 0.8841
50 FDP 0.8840
51 JHY 0.8823
52 5HM 0.8817
53 PFU 0.8807
54 IN2 0.8804
55 ICR 0.8796
56 NMN 0.8790
57 N88 0.8777
58 U1S 0.8771
59 AHG 0.8760
60 U2S 0.8746
61 2T4 0.8737
62 N8Q 0.8709
63 TWB 0.8707
64 NBB 0.8691
65 6PG 0.8661
66 VKE 0.8653
67 6AU 0.8653
68 JW5 0.8650
69 OMP 0.8649
70 IR8 0.8647
71 6XC 0.8645
72 4ZK 0.8638
73 BN1 0.8630
74 5KN 0.8628
75 AFP 0.8622
76 CH5 0.8616
77 O77 0.8598
78 DA 0.8588
79 6WD 0.8587
80 FMP 0.8586
81 TCO 0.8583
82 26K 0.8548
83 FBP 0.8546
84 G16 0.8530
85 2GE 0.8527
86 INF 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2NSJ; Ligand: C2R; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2nsj.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2NSJ; Ligand: C2R; 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: 2nsj.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2NSJ; Ligand: C2R; 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: 2nsj.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2NSJ; Ligand: C2R; 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: 2nsj.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2NSJ; Ligand: C2R; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2nsj.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2NSJ; Ligand: C2R; 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: 2nsj.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2NSJ; Ligand: C2R; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2nsj.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2NSJ; Ligand: C2R; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2nsj.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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