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 18 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: 119
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 AAM 0.532468 0.876712
10 7RA 0.532468 0.864865
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 5GP 0.5 0.893333
18 GUO 0.5 0.957747
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 A2D 0.475 0.878378
28 ABM 0.475 0.828947
29 AN2 0.46988 0.891892
30 93A 0.46988 0.817073
31 PGS 0.464286 0.8
32 A12 0.463415 0.868421
33 BA3 0.463415 0.878378
34 AP2 0.463415 0.868421
35 1PR 0.463158 0.906667
36 2ER 0.463158 0.918919
37 AMP MG 0.4625 0.805195
38 ATP 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 AQP 0.453488 0.90411
44 5FA 0.453488 0.90411
45 APC 0.453488 0.868421
46 G7M 0.452381 0.858974
47 8BR 0.451219 0.844156
48 IRN 0.450704 0.855072
49 SRA 0.45 0.831169
50 5AL 0.449438 0.891892
51 AU1 0.447059 0.88
52 ADX 0.447059 0.792683
53 M33 0.447059 0.866667
54 6C6 0.443182 0.797468
55 ACP 0.44186 0.88
56 50T 0.44186 0.866667
57 OOB 0.44086 0.891892
58 SRP 0.43956 0.868421
59 6IA 0.438202 0.759036
60 ACQ 0.438202 0.88
61 TAT 0.438202 0.868421
62 PRX 0.436782 0.807692
63 AR6 0.436782 0.90411
64 APR 0.436782 0.90411
65 AMO 0.43617 0.893333
66 SON 0.435294 0.893333
67 PTJ 0.43299 0.858974
68 AD9 0.431818 0.88
69 AGS 0.431818 0.857143
70 ADV 0.431818 0.868421
71 RBY 0.431818 0.868421
72 SAP 0.431818 0.857143
73 ADP MG 0.430233 0.818182
74 6K6 0.425532 0.84
75 8QN 0.425532 0.891892
76 ADP BEF 0.425287 0.797468
77 BEF ADP 0.425287 0.797468
78 WAQ 0.42268 0.846154
79 ANP 0.422222 0.88
80 4AD 0.421053 0.881579
81 PAJ 0.421053 0.848101
82 TXA 0.418367 0.893333
83 6AD 0.417582 0.825
84 00A 0.416667 0.846154
85 AHX 0.416667 0.835443
86 DLL 0.416667 0.891892
87 XMP 0.416667 0.905405
88 ADP PO3 0.41573 0.851351
89 DAL AMP 0.414894 0.866667
90 A22 0.414894 0.891892
91 ITT 0.413793 0.851351
92 ATF 0.413043 0.868421
93 ADP ALF 0.413043 0.7875
94 ALF ADP 0.413043 0.7875
95 OAD 0.412371 0.905405
96 3UK 0.412371 0.905405
97 A2P 0.411765 0.863014
98 ATP MG 0.411111 0.818182
99 MZP 0.410256 0.887324
100 9SN 0.41 0.858974
101 PR8 0.408163 0.814815
102 LAD 0.408163 0.825
103 GP2 0.406593 0.871795
104 GDP 0.406593 0.906667
105 V3L 0.406593 0.90411
106 ADQ 0.40625 0.88
107 RGT 0.405941 0.893333
108 3OD 0.40404 0.905405
109 ME8 0.40404 0.804878
110 1ZZ 0.40404 0.804878
111 NB8 0.40404 0.858974
112 MZR 0.402778 0.788732
113 7DD 0.402299 0.890411
114 GNH 0.402174 0.894737
115 N6P 0.402062 0.824324
116 MAP 0.4 0.857143
117 IDP 0.4 0.905405
118 7D5 0.4 0.792208
119 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: 111
This union binding pocket(no: 1) in the query (biounit: 2nsj.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SS4 GSH 0.002219 0.53524 None
2 1SS4 CIT 0.04499 0.44164 None
3 3UC5 ATP 0.0000001447 0.41824 None
4 2E1A MSE 0.03676 0.41586 None
5 3V91 UPG 0.0113 0.41046 None
6 3SHR CMP 0.04195 0.40955 None
7 3ALT MLB 0.008584 0.40456 None
8 2GJ3 FAD 0.0000003141 0.42307 1.66667
9 3KMT SAH 0.03978 0.40403 1.68067
10 2P8B NSK 0.00000005522 0.45654 1.77515
11 1UPA TPP 0.01044 0.41671 1.77515
12 2IHT TPP 0.01476 0.40938 1.77515
13 3NGU ADP 0.006733 0.43771 1.98676
14 1C1L GAL BGC 0.04203 0.43028 2.18978
15 2E5V FAD 0.008252 0.44106 2.36686
16 1FNZ A2G 0.0005107 0.45954 2.95858
17 4FUA PGH 0.0002737 0.45466 2.95858
18 1FRW GTP 0.00000000132 0.44574 2.95858
19 1G0N NDP 0.01797 0.41908 2.95858
20 1G0N PHH 0.0247 0.41476 2.95858
21 1B63 ANP 0.01265 0.40692 2.95858
22 3DGB MUC 0.000002563 0.40336 2.95858
23 2BJF DXC 0.0008835 0.40129 2.95858
24 2HMT NAI 0.00954 0.41399 3.47222
25 1D4D FAD 0.01461 0.42827 3.5503
26 2V3A FAD 0.0255 0.41131 3.5503
27 2C9O ADP 0.002868 0.40639 3.5503
28 1KNR FAD 0.03989 0.4031 3.5503
29 3RO7 TDR 0.00002249 0.40023 3.5503
30 1MXI SAH 0.006278 0.42799 3.75
31 1JQ5 NAD 0.0000000008916 0.50382 4.14201
32 1LGT BP3 0.00000000322 0.48965 4.14201
33 1DXY NAD 0.0000004305 0.43054 4.14201
34 1DJN ADP 0.005036 0.42896 4.14201
35 4G87 UD1 0.02119 0.40686 4.14201
36 2RGJ FAD 0.03179 0.40142 4.14201
37 1NF3 GNP 0.01936 0.40221 4.6875
38 3ZPG 5GP 0.02068 0.45913 4.73373
39 4JB1 FAD 0.019 0.42642 4.73373
40 4JB1 NAP 0.01836 0.42642 4.73373
41 3D2M COA 0.000002419 0.42062 4.73373
42 1V7C HEY 0.02516 0.40068 4.73373
43 1RSD PSB 0.000000632 0.45979 4.95868
44 3LLZ GAL NGA 0.01841 0.40334 5.26316
45 1CFV E3G 0.0002021 0.46288 5.30973
46 2Z5Y HRM 0.0002074 0.45192 5.32544
47 2YG3 FAD 0.02157 0.41689 5.32544
48 1SAY PYR 0.00001593 0.41348 5.32544
49 1VQ2 DDN 0.0000006198 0.40845 5.32544
50 3QWI NAP 0.0286 0.40265 5.32544
51 3QWI CUE 0.04228 0.40265 5.32544
52 2PN6 GLN 0.000000431 0.41693 5.33333
53 5T63 ALA ALA ALA ALA 0.0001503 0.47956 5.91716
54 4F8L GAL 0.0222 0.47267 6.2069
55 1W31 SHO 0.00000002601 0.48545 6.50888
56 1ONX ASP 0.0001242 0.46657 6.50888
57 1UGX GAL MGC 0.0001066 0.46157 6.50888
58 1SAZ ACP 0.000000003186 0.45868 6.50888
59 3F81 STT 0.03059 0.44937 6.50888
60 3A1I UNU 0.008993 0.44033 6.50888
61 1YBQ BDH 0.0003109 0.4284 6.50888
62 4Q3S X7A 0.00178 0.42498 6.50888
63 3C2O NTM 0.0000008558 0.42494 6.50888
64 1O94 ADP 0.007085 0.42339 6.50888
65 1OFH ADP 0.0000003036 0.4125 6.50888
66 1VQW FAD 0.03255 0.40089 6.50888
67 1KW6 BPY 0.00000001551 0.43655 7.10059
68 3PLN U5P 0.03053 0.42371 7.10059
69 2RHQ GAX 0.01857 0.40059 7.10059
70 1GXU 2HP 0.000008816 0.52597 7.69231
71 2QV7 ADP 0.00362 0.44527 7.69231
72 4COQ SAN 0.01744 0.44526 7.69231
73 4M7J KDA KDO KDO 0.04067 0.43364 7.69231
74 1ZFJ IMP 0.00000000009185 0.50335 8.28402
75 3TI8 LNV 0.0005814 0.41064 8.28402
76 4NTD FAD 0.03709 0.40295 8.28402
77 1E6E FAD 0.02951 0.40613 8.87574
78 2V3B FAD 0.01964 0.41613 9.09091
79 2VVL FAD 0.007029 0.44181 9.46746
80 2VVM FAD 0.0431 0.40136 9.46746
81 3MAG 3MA 0.008748 0.48854 10.0592
82 3MAG SAH 0.01776 0.40679 10.0592
83 4O33 TZN 0.04787 0.40227 10.0592
84 3S9K CIT 0.04527 0.44249 10.1695
85 2ZO9 MLI 0.0243 0.41867 10.219
86 2GQT FAD 0.02554 0.42187 10.6509
87 1MV8 NAD 0.01384 0.41214 10.6509
88 1MUU NAD 0.01514 0.41023 10.6509
89 2DKH 3HB 0.02832 0.4099 10.6509
90 2DKH FAD 0.02159 0.4099 10.6509
91 1RP0 AHZ 0.02309 0.40732 10.6509
92 2BMK PDD 0.01084 0.45873 11.2426
93 3G5S FAD 0.01202 0.42697 11.2426
94 3ZNN 4WL 0.03957 0.41442 11.2426
95 3IHG FAD 0.01001 0.42426 12.426
96 1N62 FAD 0.0405 0.40098 12.6506
97 2WLT ASP 0.00006489 0.46876 13.0178
98 4CNK FAD 0.01713 0.42294 13.0178
99 3OID NDP 0.02567 0.40611 13.0178
100 3PHQ KDO 0.0003436 0.5971 13.3641
101 1JQN DCO 0.00009478 0.4499 13.6095
102 3FPZ AHZ 0.000002804 0.40772 14.7929
103 3S5W FAD 0.02675 0.40298 17.1598
104 1PEA ACM 0.03989 0.43683 17.7515
105 5D6C 57S 0.002605 0.51483 18.3432
106 1WVC CTP 0.00000009399 0.43788 18.3432
107 2J5V PCA 0.01621 0.41137 18.3432
108 2GAG NAD 0.02797 0.4083 18.3432
109 1YKJ FAD 0.01598 0.43868 23.6686
110 3LZW NAP 0.02689 0.42406 27.2189
111 3LZW FAD 0.01435 0.42406 27.2189
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