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(...
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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 19 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
Ligand no: 1; Ligand: C2R; Similar ligands found: 122
No: Ligand ECFP6 Tc MDL keys Tc
1 C2R 1 1
2 AMZ 0.836066 0.985507
3 NIA 0.652174 0.857143
4 JLN 0.638889 0.985507
5 FAI 0.594595 0.985507
6 A 0.575342 0.876712
7 AMP 0.575342 0.876712
8 AIR 0.573529 0.942029
9 7RA 0.532468 0.864865
10 AAM 0.532468 0.876712
11 7RP 0.519481 0.835616
12 71V 0.518987 0.822785
13 1RB 0.513158 0.819444
14 RMB 0.512821 0.808219
15 RVP 0.506849 0.887324
16 RBZ 0.506494 0.810811
17 GUO 0.5 0.957747
18 5GP 0.5 0.893333
19 G 0.5 0.893333
20 IMP 0.493827 0.891892
21 IMO 0.493671 0.837838
22 P2P 0.493671 0.813333
23 CA0 0.481928 0.905405
24 PMO 0.481481 0.786667
25 2SA 0.477273 0.893333
26 ADP 0.47561 0.90411
27 ABM 0.475 0.828947
28 A2D 0.475 0.878378
29 93A 0.46988 0.817073
30 AN2 0.46988 0.891892
31 PGS 0.464286 0.8
32 AP2 0.463415 0.868421
33 A12 0.463415 0.868421
34 BA3 0.463415 0.878378
35 1PR 0.463158 0.906667
36 2ER 0.463158 0.918919
37 ATP 0.458824 0.90411
38 HEJ 0.458824 0.90411
39 B4P 0.457831 0.878378
40 AP5 0.457831 0.878378
41 25A 0.456522 0.878378
42 GAP 0.454545 0.855263
43 5FA 0.453488 0.90411
44 AQP 0.453488 0.90411
45 APC 0.453488 0.868421
46 G7M 0.452381 0.858974
47 AT4 0.452381 0.868421
48 8BR 0.451219 0.844156
49 IRN 0.450704 0.855072
50 SRA 0.45 0.831169
51 5AL 0.449438 0.891892
52 M33 0.447059 0.866667
53 ADX 0.447059 0.792683
54 AU1 0.447059 0.88
55 6C6 0.443182 0.797468
56 ACP 0.44186 0.88
57 50T 0.44186 0.866667
58 OOB 0.44086 0.891892
59 SRP 0.43956 0.868421
60 TAT 0.438202 0.868421
61 6IA 0.438202 0.759036
62 ACQ 0.438202 0.88
63 T99 0.438202 0.868421
64 AR6 0.436782 0.90411
65 PRX 0.436782 0.807692
66 APR 0.436782 0.90411
67 AMO 0.43617 0.893333
68 SON 0.435294 0.893333
69 PTJ 0.43299 0.858974
70 SAP 0.431818 0.857143
71 ADV 0.431818 0.868421
72 AD9 0.431818 0.88
73 RBY 0.431818 0.868421
74 AGS 0.431818 0.857143
75 9ZA 0.425532 0.87013
76 6K6 0.425532 0.84
77 9ZD 0.425532 0.87013
78 8QN 0.425532 0.891892
79 6YZ 0.423913 0.88
80 WAQ 0.42268 0.846154
81 ANP 0.422222 0.88
82 PAJ 0.421053 0.848101
83 4AD 0.421053 0.881579
84 TXA 0.418367 0.893333
85 6AD 0.417582 0.825
86 XMP 0.416667 0.905405
87 00A 0.416667 0.846154
88 AHX 0.416667 0.835443
89 DLL 0.416667 0.891892
90 ADP PO3 0.41573 0.851351
91 A22 0.414894 0.891892
92 DAL AMP 0.414894 0.866667
93 ITT 0.413793 0.851351
94 ALF ADP 0.413043 0.7875
95 ATF 0.413043 0.868421
96 ADP ALF 0.413043 0.7875
97 OAD 0.412371 0.905405
98 3UK 0.412371 0.905405
99 A2P 0.411765 0.863014
100 HFD 0.411111 0.857143
101 MZP 0.410256 0.887324
102 9SN 0.41 0.858974
103 LAD 0.408163 0.825
104 PR8 0.408163 0.814815
105 B5V 0.408163 0.893333
106 GP2 0.406593 0.871795
107 V3L 0.406593 0.90411
108 GDP 0.406593 0.906667
109 ADQ 0.40625 0.88
110 RGT 0.405941 0.893333
111 1ZZ 0.40404 0.804878
112 ME8 0.40404 0.804878
113 NB8 0.40404 0.858974
114 3OD 0.40404 0.905405
115 MZR 0.402778 0.788732
116 7DD 0.402299 0.890411
117 GNH 0.402174 0.894737
118 N6P 0.402062 0.824324
119 IDP 0.4 0.905405
120 MAP 0.4 0.857143
121 7D5 0.4 0.792208
122 G2P 0.4 0.871795
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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