-->
Receptor
PDB id Resolution Class Description Source Keywords
2nsl 2 Å EC: 4.1.1.21 E. COLI PURE H45N 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:300;
Valid;
none;
Kd = 20.9 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 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: 136
This union binding pocket(no: 6) in the query (biounit: 2nsj.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1YOA FAD None
2 3V91 UPG None
3 4YJK URA None
4 4Z4P SAH None
5 4RHE FMN None
6 3ALT MLB None
7 2AF6 BRU None
8 1P77 ATR 1.18343
9 1UPA TPP 1.77515
10 5MB4 NDG 1.77515
11 5MB4 NAG 1.77515
12 2IHT TPP 1.77515
13 3HQP OXL 1.77515
14 2E5V FAD 2.36686
15 1DL5 SAH 2.36686
16 6CI9 NAP 2.36686
17 1G0N NDP 2.95858
18 1G0N PHH 2.95858
19 2HMT NAI 3.47222
20 1D4D FAD 3.5503
21 1GET NAP 3.5503
22 1GET FAD 3.5503
23 1KNR FAD 3.5503
24 4CQM NAP 3.5503
25 1DJN ADP 4.14201
26 1HSK FAD 4.14201
27 3GD4 FAD 4.14201
28 4DXG NDG FUC SIA GAL 4.14201
29 5BUK FAD 4.14201
30 5F7U GLC GLC 4.14201
31 2RGJ FAD 4.14201
32 1NF3 GNP 4.6875
33 6ACS CIT 4.73373
34 4JB1 NAP 4.73373
35 4JB1 FAD 4.73373
36 2WYV NAD 4.73373
37 3QPB URA 4.73373
38 2IHU TP9 4.73373
39 4ITU 1HS 4.73373
40 5WGR PM7 4.73373
41 1BG2 ADP 4.73373
42 4ITU NAI 4.73373
43 4UP4 NAG 4.73373
44 4UP4 NDG 4.73373
45 2AG5 NAD 4.73373
46 2ZRU FMN 4.73373
47 4TQK NAG 4.73373
48 3LLZ GAL NGA 5.26316
49 2YG3 FAD 5.32544
50 3QWI CUE 5.32544
51 3QWI NAP 5.32544
52 5JKG 6LF 5.32544
53 4XFR CIT 5.91716
54 5O4J SAH 5.91716
55 5O4J 9KH 5.91716
56 5O4J PJL 5.91716
57 1TOQ AMG 6.50888
58 1KUJ MMA 6.50888
59 4CIB 7UZ 6.50888
60 4M3P HCS 6.50888
61 1JAC AMG 6.50888
62 1O94 ADP 6.50888
63 1WS5 MMA 6.50888
64 1WS4 GYP 6.50888
65 1FFU FAD 6.50888
66 2BD0 NAP 6.50888
67 4D7E FAD 6.50888
68 4KCT PYR 6.50888
69 2GVC FAD 6.50888
70 1VQW FAD 6.50888
71 5KMS FAD 6.50888
72 1OS7 TAU 7.10059
73 4IP7 FLC 7.10059
74 1IXI 2HP 7.10059
75 4M52 M52 7.69231
76 1GZ4 ATP 7.69231
77 3LRE ADP 8.28402
78 1TZJ A3B 8.87574
79 1GTE FAD 8.87574
80 1E1M NAP 8.87574
81 1E1M FAD 8.87574
82 3AYI HCI 8.87574
83 3AYI FAD 8.87574
84 1E6E FAD 8.87574
85 2VVL FAD 9.46746
86 3AB1 FAD 9.46746
87 2VVM FAD 9.46746
88 4ZCC FAD 9.46746
89 5UZ8 GSH 10.0592
90 6CZ7 MGD 10.0592
91 3TW1 AHN 10.0592
92 2GKS ADP 10.0592
93 3AXB FAD 10.0592
94 3AXB PRO 10.0592
95 1LL2 UPG 10.0592
96 4O33 TZN 10.0592
97 4O33 3PG 10.0592
98 2GQT FAD 10.6509
99 6GAS FAD 10.6509
100 5C9P FUC 10.6509
101 1MV8 NAD 10.6509
102 2DKH FAD 10.6509
103 2DKH 3HB 10.6509
104 1V97 MTE 10.6509
105 1RP0 AHZ 10.6509
106 1MUU NAD 10.6509
107 3G5S FAD 11.2426
108 3ZNN FAD 11.2426
109 3ZNN 4WL 11.2426
110 5T67 SAH 11.2426
111 1RM6 FAD 11.8343
112 1OZH HE3 11.8343
113 5JWC FAD 11.8343
114 3IHG FAD 12.426
115 1QO8 FAD 12.426
116 1N62 FAD 12.6506
117 4CNK FAD 13.0178
118 6GAR FAD 13.0178
119 3OID NDP 13.0178
120 1DCP HBI 13.4615
121 5X2N ALA 14.2012
122 6AIN FAD 15.3846
123 3ITJ FAD 15.3846
124 4YAC NAI 15.9763
125 3S5W FAD 17.1598
126 4ZOH FAD 17.7515
127 2J5V PCA 18.3432
128 2GAG NAD 18.3432
129 1GEG NAD 18.3432
130 4U60 SIA GAL NGA 18.9349
131 2WPB ZZI 21.3018
132 1YKJ FAD 23.6686
133 1YKJ PHB 23.6686
134 3RNM FAD 25.8621
135 3LZW NAP 27.2189
136 3LZW FAD 27.2189
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
APoc FAQ
Feedback