Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2R A:242;
Valid;
none;
Kd = 16.3 uM
339.196 C9 H14 N3 O9 P c1nc(...
View in 3D viewer
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: C2R; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 C2R 1 1
2 AMZ 0.836066 0.985507
3 OK8 0.666667 0.971831
4 NIA 0.652174 0.857143
5 JLN 0.638889 0.985507
6 FAI 0.594595 0.985507
7 A 0.575342 0.876712
8 AMP 0.575342 0.876712
9 AIR 0.573529 0.942029
10 7RA 0.532468 0.864865
11 AAM 0.532468 0.876712
12 7RP 0.519481 0.835616
13 71V 0.518987 0.822785
14 1RB 0.513158 0.819444
15 RMB 0.512821 0.808219
16 RVP 0.506849 0.887324
17 RBZ 0.506494 0.810811
18 GUO 0.5 0.957747
19 G 0.5 0.893333
20 5GP 0.5 0.893333
21 KG4 0.493976 0.905405
22 IMP 0.493827 0.891892
23 IMO 0.493671 0.837838
24 P2P 0.493671 0.813333
25 6MZ 0.4875 0.84
26 CA0 0.481928 0.905405
27 PMO 0.481481 0.786667
28 2SA 0.477273 0.893333
29 ADP 0.47561 0.90411
30 45A 0.475 0.828947
31 A2D 0.475 0.878378
32 ABM 0.475 0.828947
33 AN2 0.46988 0.891892
34 93A 0.46988 0.817073
35 AMP MG 0.468354 0.837838
36 V2G 0.465909 0.858974
37 PGS 0.464286 0.8
38 AP2 0.463415 0.868421
39 A12 0.463415 0.868421
40 BA3 0.463415 0.878378
41 2ER 0.463158 0.918919
42 1PR 0.463158 0.906667
43 HEJ 0.458824 0.90411
44 ATP 0.458824 0.90411
45 AP5 0.457831 0.878378
46 B4P 0.457831 0.878378
47 25A 0.456522 0.878378
48 GAP 0.454545 0.855263
49 AQP 0.453488 0.90411
50 5FA 0.453488 0.90411
51 APC 0.453488 0.868421
52 AT4 0.452381 0.868421
53 G7M 0.452381 0.858974
54 8BR 0.451219 0.844156
55 IRN 0.450704 0.855072
56 SRA 0.45 0.831169
57 8LE 0.449438 0.857143
58 5AL 0.449438 0.891892
59 ADX 0.447059 0.792683
60 M33 0.447059 0.866667
61 AU1 0.447059 0.88
62 8LQ 0.445652 0.868421
63 6C6 0.443182 0.797468
64 NYZ 0.443182 0.871795
65 ACP 0.44186 0.88
66 50T 0.44186 0.866667
67 OOB 0.44086 0.891892
68 8LH 0.43956 0.868421
69 SRP 0.43956 0.868421
70 T99 0.438202 0.868421
71 ACQ 0.438202 0.88
72 TAT 0.438202 0.868421
73 6IA 0.438202 0.759036
74 PRX 0.436782 0.807692
75 AR6 0.436782 0.90411
76 APR 0.436782 0.90411
77 AMO 0.43617 0.893333
78 ADP MG 0.435294 0.851351
79 SON 0.435294 0.893333
80 ADP BEF 0.435294 0.851351
81 PTJ 0.43299 0.858974
82 K2R 0.43299 0.842105
83 APC MG 0.431818 0.828947
84 AGS 0.431818 0.857143
85 RBY 0.431818 0.868421
86 AD9 0.431818 0.88
87 ADV 0.431818 0.868421
88 QA7 0.430108 0.857143
89 8QN 0.425532 0.891892
90 6K6 0.425532 0.84
91 9ZD 0.425532 0.87013
92 9ZA 0.425532 0.87013
93 6YZ 0.423913 0.88
94 WAQ 0.42268 0.846154
95 ANP 0.422222 0.88
96 LJN 0.421687 0.805195
97 4AD 0.421053 0.881579
98 PAJ 0.421053 0.848101
99 HQG 0.419355 0.917808
100 TXA 0.418367 0.893333
101 6AD 0.417582 0.825
102 00A 0.416667 0.846154
103 DLL 0.416667 0.891892
104 AHX 0.416667 0.835443
105 XMP 0.416667 0.905405
106 ADP PO3 0.41573 0.851351
107 ATP MG 0.41573 0.851351
108 A22 0.414894 0.891892
109 DAL AMP 0.414894 0.866667
110 ITT 0.413793 0.851351
111 ALF ADP 0.413043 0.7875
112 ATF 0.413043 0.868421
113 OAD 0.412371 0.905405
114 3UK 0.412371 0.905405
115 A2P 0.411765 0.863014
116 BEF ADP 0.411111 0.828947
117 JSQ 0.411111 0.857143
118 HFD 0.411111 0.857143
119 O02 0.411111 0.835443
120 MZP 0.410256 0.887324
121 9SN 0.41 0.858974
122 LAD 0.408163 0.825
123 PR8 0.408163 0.814815
124 B5V 0.408163 0.893333
125 V3L 0.406593 0.90411
126 GP2 0.406593 0.871795
127 GDP 0.406593 0.906667
128 ADQ 0.40625 0.88
129 RGT 0.405941 0.893333
130 1ZZ 0.40404 0.804878
131 ME8 0.40404 0.804878
132 NB8 0.40404 0.858974
133 3OD 0.40404 0.905405
134 MZR 0.402778 0.788732
135 7DD 0.402299 0.890411
136 GNH 0.402174 0.894737
137 N6P 0.402062 0.824324
138 G2P 0.4 0.871795
139 MAP 0.4 0.857143
140 IDP 0.4 0.905405
141 7D5 0.4 0.792208
Similar Ligands (3D)
Ligand no: 1; Ligand: C2R; Similar ligands found: 89
No: Ligand Similarity coefficient
1 PFU 0.9788
2 U5P 0.9524
3 C5P 0.9509
4 16B 0.9462
5 FMP 0.9462
6 5FU 0.9445
7 5BU 0.9415
8 PSU 0.9411
9 FNU 0.9409
10 H2U 0.9399
11 U6M 0.9397
12 BMQ 0.9396
13 BMP 0.9396
14 DA 0.9394
15 IRP 0.9388
16 NUP 0.9377
17 LMS 0.9374
18 FN5 0.9361
19 CH 0.9361
20 C 0.9361
21 D5M 0.9346
22 ICR 0.9343
23 S5P 0.9342
24 UMP 0.9339
25 DI 0.9327
26 9L3 0.9314
27 U 0.9313
28 DU 0.9313
29 6MA 0.9292
30 NYM 0.9280
31 EO7 0.9279
32 DC 0.9267
33 8OP 0.9244
34 TKW 0.9236
35 DCM 0.9233
36 FDM 0.9231
37 NCN 0.9231
38 AS 0.9224
39 UP6 0.9208
40 DUS 0.9195
41 CAR 0.9184
42 AOC 0.9168
43 TMP 0.9163
44 5CM 0.9145
45 NMN 0.9140
46 O7E 0.9139
47 DDN 0.9124
48 BRU 0.9122
49 3DH 0.9116
50 N5O 0.9109
51 UMC 0.9092
52 IMU 0.9091
53 ZAS 0.9073
54 6CG 0.9070
55 5IU 0.9065
56 QBT 0.9058
57 NEC 0.9058
58 DG 0.9054
59 A3N 0.9046
60 DOC 0.9042
61 UFP 0.9042
62 MTA 0.9036
63 2DT 0.9023
64 D4M 0.9023
65 6RE 0.9020
66 CNU 0.9006
67 6CN 0.9003
68 DGP 0.9000
69 GAR 0.8970
70 6OG 0.8969
71 5HM 0.8953
72 MTE 0.8933
73 MTI 0.8927
74 NWQ 0.8895
75 J7C 0.8877
76 6AU 0.8866
77 OMP 0.8828
78 JW5 0.8828
79 5HU 0.8821
80 Z8B 0.8797
81 CLM 0.8784
82 8OG 0.8774
83 ATM 0.8660
84 5PU 0.8656
85 BVP 0.8590
86 FBP 0.8575
87 EP4 0.8553
88 UDP 0.8549
89 T3S 0.8544
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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