Receptor
PDB id Resolution Class Description Source Keywords
2NSH 1.8 Å EC: 4.1.1.21 E. COLI PURE H45Q MUTANT COMPLEXED WITH NITRO-AIR 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
NIA A:300;
 Valid;
 none;
 submit data
340.184 C8 H13 N4 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 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: NIA; Similar ligands found: 120
No: Ligand ECFP6 Tc MDL keys Tc
1 NIA 1 1
2 AMZ 0.676471 0.868421
3 C2R 0.652174 0.857143
4 AMP 0.56 0.820513
5 A 0.56 0.820513
6 AIR 0.557143 0.878378
7 FAI 0.538462 0.868421
8 7RA 0.518987 0.810127
9 AAM 0.518987 0.820513
10 OK8 0.517241 0.835443
11 71V 0.506173 0.752941
12 JLN 0.5 0.844156
13 1RB 0.5 0.766234
14 RMB 0.5 0.75641
15 RBZ 0.493671 0.759494
16 RVP 0.493333 0.828947
17 G 0.488095 0.8375
18 5GP 0.488095 0.8375
19 7RP 0.4875 0.782051
20 ADP 0.481928 0.822785
21 IMO 0.481481 0.78481
22 P2P 0.481481 0.7625
23 93A 0.47619 0.75
24 6MZ 0.47561 0.7875
25 AMP MG 0.475 0.807692
26 GUO 0.472527 0.87013
27 A12 0.46988 0.792683
28 PMO 0.46988 0.7375
29 AP2 0.46988 0.792683
30 IMP 0.464286 0.835443
31 ABM 0.463415 0.777778
32 A2D 0.463415 0.8
33 45A 0.463415 0.777778
34 AN2 0.458824 0.835443
35 PGS 0.453488 0.752941
36 AU1 0.453488 0.848101
37 CA0 0.453488 0.780488
38 BA3 0.452381 0.8
39 HEJ 0.448276 0.822785
40 ATP 0.448276 0.822785
41 ACP 0.448276 0.802469
42 KG4 0.448276 0.780488
43 B4P 0.447059 0.8
44 AP5 0.447059 0.8
45 25A 0.446809 0.822785
46 6IA 0.444444 0.715909
47 APC 0.443182 0.792683
48 5FA 0.443182 0.822785
49 AQP 0.443182 0.822785
50 ADP BEF 0.44186 0.820513
51 AT4 0.44186 0.792683
52 ADP MG 0.44186 0.820513
53 G7M 0.44186 0.829268
54 SRA 0.439024 0.780488
55 IRN 0.438356 0.797297
56 APC MG 0.438202 0.8
57 AD9 0.438202 0.802469
58 M33 0.436782 0.790123
59 ADX 0.436782 0.727273
60 2SA 0.434783 0.771084
61 6C6 0.433333 0.75
62 NYZ 0.433333 0.797619
63 50T 0.431818 0.790123
64 SRP 0.430108 0.771084
65 ACQ 0.428571 0.802469
66 T99 0.428571 0.792683
67 TAT 0.428571 0.792683
68 ANP 0.428571 0.848101
69 GAP 0.428571 0.780488
70 AMO 0.427083 0.771084
71 APR 0.426966 0.8
72 PRX 0.426966 0.759036
73 AR6 0.426966 0.8
74 2ER 0.424242 0.8375
75 1PR 0.424242 0.804878
76 8LE 0.423913 0.761905
77 5AL 0.423913 0.790123
78 V2G 0.423913 0.785714
79 6AD 0.423913 0.755814
80 8BR 0.423529 0.792683
81 RBY 0.422222 0.771084
82 ADV 0.422222 0.771084
83 ATP MG 0.422222 0.820513
84 ADP PO3 0.422222 0.820513
85 AGS 0.422222 0.783133
86 8LQ 0.421053 0.771084
87 ATF 0.419355 0.792683
88 ALF ADP 0.419355 0.761905
89 ANP MG 0.419355 0.858974
90 MZP 0.417722 0.828947
91 BEF ADP 0.417582 0.8
92 O02 0.417582 0.785714
93 6YZ 0.414894 0.802469
94 8LH 0.414894 0.771084
95 GP2 0.413043 0.797619
96 GDP 0.413043 0.82716
97 HQG 0.410526 0.8125
98 K2R 0.41 0.746988
99 PTJ 0.41 0.764706
100 BIS 0.41 0.77381
101 SON 0.409091 0.792683
102 7DD 0.409091 0.810127
103 AHX 0.408163 0.807229
104 XMP 0.406977 0.825
105 DAL AMP 0.40625 0.790123
106 A22 0.40625 0.8125
107 QA7 0.40625 0.761905
108 MAP 0.40625 0.82716
109 ITT 0.404494 0.775
110 VO4 ADP 0.404255 0.825
111 A2P 0.402299 0.807692
112 HFD 0.402174 0.783133
113 JSQ 0.402174 0.783133
114 9ZA 0.402062 0.795181
115 OOB 0.402062 0.790123
116 5SV 0.402062 0.724138
117 8QN 0.402062 0.790123
118 6K6 0.402062 0.7875
119 9ZD 0.402062 0.795181
120 LAD 0.4 0.735632
Similar Ligands (3D)
Ligand no: 1; Ligand: NIA; Similar ligands found: 78
No: Ligand Similarity coefficient
1 C5P 0.9529
2 U5P 0.9524
3 PFU 0.9492
4 ICR 0.9450
5 FNU 0.9398
6 FMP 0.9380
7 UMP 0.9372
8 C 0.9314
9 D5M 0.9299
10 16B 0.9298
11 BMQ 0.9285
12 DA 0.9284
13 BMP 0.9278
14 U 0.9277
15 PSU 0.9267
16 UP6 0.9259
17 TKW 0.9254
18 NUP 0.9250
19 H2U 0.9238
20 TMP 0.9236
21 LMS 0.9208
22 U6M 0.9196
23 5FU 0.9194
24 DU 0.9194
25 CAR 0.9168
26 5IU 0.9165
27 5CM 0.9128
28 DUS 0.9125
29 8OP 0.9124
30 N5O 0.9117
31 UFP 0.9110
32 S5P 0.9108
33 FN5 0.9107
34 5BU 0.9105
35 QBT 0.9105
36 NCN 0.9103
37 DOC 0.9102
38 BRU 0.9095
39 NMN 0.9094
40 CH 0.9083
41 IRP 0.9081
42 6RE 0.9081
43 6MA 0.9072
44 NEC 0.9064
45 6CG 0.9055
46 AS 0.9046
47 DI 0.9034
48 O7E 0.9029
49 CNU 0.9026
50 EO7 0.9019
51 IMU 0.9011
52 MTA 0.9007
53 NYM 0.8993
54 9L3 0.8971
55 ZAS 0.8966
56 DG 0.8956
57 AOC 0.8940
58 6CN 0.8915
59 MTI 0.8907
60 J7C 0.8901
61 A3N 0.8897
62 7D5 0.8881
63 DGP 0.8876
64 NWQ 0.8855
65 2DT 0.8838
66 FDM 0.8819
67 JW5 0.8803
68 6OG 0.8798
69 5HU 0.8761
70 D4M 0.8741
71 8OG 0.8721
72 OMP 0.8622
73 ADN 0.8595
74 A4D 0.8592
75 EP4 0.8578
76 NOS 0.8533
77 FMC 0.8525
78 BVP 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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