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Receptor
PDB id Resolution Class Description Source Keywords
1NE6 2.3 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF SP-CAMP BINDING R1A SUBUNIT OF CAMP- DEPENDENT PROTEIN KINASE BOS TAURUS CAMP-DEPENDENT PROTEIN KINASE R1A SUBUNIT CAMP ANALOG SP-CAMP CRYSTAL STRUCTURE HYDROLASE
Ref.: CRYSTAL STRUCTURES OF RIALPHA SUBUNIT OF CYCLIC ADENOSINE 5'-MONOPHOSPHATE (CAMP)-DEPENDENT PROTEIN KINASE COMPLEXED WITH (R(P))-ADENOSINE 3',5'-CYCLIC MONOPHOSPHOTHIOATE AND (S(P))-ADENOSINE 3',5'-CYCLIC MONOPHOSPHOTHIOATE, THE PHOSPHOTHIOATE ANALOG
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SP1 A:401;
A:601;
Valid;
Valid;
none;
none;
submit data
345.272 C10 H12 N5 O5 P S c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NE6 2.3 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF SP-CAMP BINDING R1A SUBUNIT OF CAMP- DEPENDENT PROTEIN KINASE BOS TAURUS CAMP-DEPENDENT PROTEIN KINASE R1A SUBUNIT CAMP ANALOG SP-CAMP CRYSTAL STRUCTURE HYDROLASE
Ref.: CRYSTAL STRUCTURES OF RIALPHA SUBUNIT OF CYCLIC ADENOSINE 5'-MONOPHOSPHATE (CAMP)-DEPENDENT PROTEIN KINASE COMPLEXED WITH (R(P))-ADENOSINE 3',5'-CYCLIC MONOPHOSPHOTHIOATE AND (S(P))-ADENOSINE 3',5'-CYCLIC MONOPHOSPHOTHIOATE, THE PHOSPHOTHIOATE ANALOG
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 1NE6 - SP1 C10 H12 N5 O5 P S c1nc(c2c(n....
2 1NE4 - RP1 C10 H12 N5 O5 P S c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 1NE6 - SP1 C10 H12 N5 O5 P S c1nc(c2c(n....
2 1NE4 - RP1 C10 H12 N5 O5 P S c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3PNA - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 1NE6 - SP1 C10 H12 N5 O5 P S c1nc(c2c(n....
3 1NE4 - RP1 C10 H12 N5 O5 P S c1nc(c2c(n....
4 5KBF Kd = 1.2 nM CMP C10 H12 N5 O6 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SP1; Similar ligands found: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 RP1 1 1
2 SP1 1 1
3 CMP 0.757143 0.928571
4 2BA 0.757143 0.915493
5 1YD 0.580645 0.844156
6 4BW 0.580645 0.844156
7 Y3J 0.542857 0.702703
8 5AD 0.529412 0.722222
9 QQX 0.519481 0.90411
10 RAB 0.514286 0.77027
11 ADN 0.514286 0.77027
12 XYA 0.514286 0.77027
13 5CD 0.513889 0.756757
14 1SY 0.509615 0.844156
15 CC5 0.5 0.791667
16 4UR 0.5 0.844156
17 5N5 0.5 0.746667
18 A4D 0.493151 0.77027
19 MTA 0.480519 0.75
20 75G 0.476744 0.932432
21 EP4 0.473684 0.708861
22 1OR 0.472527 0.759036
23 M2T 0.467532 0.7125
24 DTA 0.467532 0.810811
25 7D7 0.458333 0.72
26 ACK 0.45679 0.835616
27 3AD 0.453333 0.780822
28 SRA 0.451219 0.918919
29 1YC 0.45098 0.818182
30 3DH 0.45 0.75
31 3AM 0.444444 0.851351
32 J7C 0.440476 0.703704
33 AMP 0.439024 0.864865
34 A 0.439024 0.864865
35 LMS 0.439024 0.804878
36 ZAS 0.439024 0.721519
37 QQY 0.439024 0.890411
38 6RE 0.433735 0.695122
39 2AM 0.432099 0.84
40 NEC 0.428571 0.679487
41 AOC 0.428571 0.75
42 DSH 0.428571 0.703704
43 A3G 0.428571 0.730769
44 6SX 0.425287 0.885714
45 A2D 0.423529 0.866667
46 A3N 0.423529 0.717949
47 ABM 0.423529 0.842105
48 EEM 0.419355 0.651163
49 GJV 0.418605 0.686747
50 S4M 0.418605 0.647727
51 OVE 0.416667 0.88
52 6SZ 0.41573 0.915493
53 ADX 0.41573 0.82716
54 7CH 0.413793 0.914286
55 A12 0.413793 0.810127
56 A3P 0.413793 0.864865
57 BA3 0.413793 0.866667
58 AP2 0.413793 0.810127
59 MAO 0.413793 0.697674
60 SFG 0.411111 0.705128
61 50T 0.411111 0.831169
62 5X8 0.411111 0.74026
63 S7M 0.410526 0.670588
64 AP5 0.409091 0.866667
65 5AS 0.409091 0.758621
66 ADP 0.409091 0.842105
67 B4P 0.409091 0.866667
68 APC 0.406593 0.810127
69 5F1 0.405063 0.688312
70 AT4 0.404494 0.881579
71 SON 0.404494 0.810127
72 A3S 0.404494 0.74026
73 A7D 0.404494 0.753247
74 AN2 0.404494 0.831169
75 7D5 0.402439 0.805195
76 AD9 0.402174 0.820513
77 SA8 0.402174 0.666667
78 SAP 0.402174 0.894737
79 AGS 0.402174 0.894737
80 AU1 0.4 0.820513
81 N6R 0.4 0.853333
82 CA0 0.4 0.820513
83 MHZ 0.4 0.659091
84 N6S 0.4 0.853333
85 M33 0.4 0.831169
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NE6; Ligand: SP1; Similar sites found with APoc: 178
This union binding pocket(no: 1) in the query (biounit: 1ne6.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1EWJ BLM None
2 3WCA FPS None
3 5DEY 59T 1.41343
4 5DG2 GAL GLC 1.48148
5 4YZC STU 1.76678
6 4RW3 IPD 1.76678
7 4Z87 GDP 1.76678
8 4TO8 FLC 1.76678
9 1RJW ETF 2.12014
10 4Y8D 49J 2.12014
11 4NFN 2KC 2.12014
12 5CDH TLA 2.12014
13 2WEI VGG 2.12014
14 3PP0 03Q 2.12014
15 4PLT NAI 2.12014
16 1YFS ALA 2.12014
17 5JKG 6LF 2.4735
18 5VCV 1N1 2.4735
19 1G0N NDP 2.4735
20 1G0N PHH 2.4735
21 1IT7 GUN 2.4735
22 5KBZ 3B2 2.4735
23 4Y9J FAD 2.4735
24 5LQ8 GB 2.48227
25 4RYV ZEA 2.58065
26 3MTX PGT 2.64901
27 1OFZ FUL 2.82686
28 2X2M X2M 2.82686
29 4C2V YJA 2.82686
30 4ZCW 4NG 2.82686
31 5BVE 4VG 2.82686
32 4ZY1 4U5 2.82686
33 2ZV2 609 2.82686
34 4G31 0WH 3.18021
35 4ARU TLA 3.18021
36 5QIN J2V 3.18021
37 1WUU GLA 3.18021
38 6GWR FEW 3.18021
39 4X7G 3Y8 3.18725
40 4CSD MFU 3.30882
41 5DQ8 FLF 3.33333
42 4B7P 9UN 3.47826
43 5LX9 OLB 3.52113
44 3TTC ADP 3.53357
45 1KPG 16A 3.53357
46 4CLI 5P8 3.53357
47 5UC4 83S 3.63636
48 4D52 GIV 3.88693
49 4D52 GXL 3.88693
50 5HES 032 3.88693
51 1RE8 BD2 3.88693
52 4D4U FUC GAL 3.88693
53 2GU8 796 3.88693
54 4D4U FUC GAL NAG 3.88693
55 1PK8 ATP 3.88693
56 4M3P HCS 3.88693
57 1KPH 10A 3.88693
58 6C0T EE4 3.88693
59 6BXI ANP 3.88693
60 4LRJ ANP 4.14201
61 4IZY 1J2 4.24028
62 4F9U PBD 4.24028
63 6CZ3 FLJ 4.54545
64 3THR C2F 4.59364
65 3CW9 01A 4.59364
66 5FOI MY8 4.59364
67 4R5Z PMP 4.63215
68 6DZN AE3 4.69484
69 5DUS APR 4.7619
70 4AIA ADK 4.78723
71 3SXS PP2 4.85075
72 3VRY B43 4.947
73 3G5D 1N1 4.947
74 5KOX RFP 4.947
75 2H8H H8H 4.947
76 6FNU FAD 4.947
77 2X34 UQ8 4.97238
78 4CQE CQE 5.03597
79 3MWS 017 5.05051
80 2OFV 242 5.05415
81 2WLG SOP 5.11628
82 2HK5 1BM 5.18518
83 1Q19 SSC 5.30035
84 5EO8 TFU 5.30035
85 4UXL 5P8 5.30035
86 3KA2 2NC 5.41872
87 3FSM 2NC 5.41872
88 5LWY OLB 5.60748
89 1WD4 AHR 5.65371
90 4P5Z Q7M 5.65371
91 5HTX ADP 5.65371
92 2CIG 1DG 5.66038
93 1KQF MGD 5.99078
94 4XV1 904 6.00707
95 4USF 6UI 6.00707
96 2IHT TPP 6.00707
97 1ZPT FAD 6.00707
98 2J5V PCA 6.00707
99 3SM2 478 6.06061
100 3A76 SPD 6.25
101 4Z7X 3CX 6.30252
102 3B8I OXL 6.36042
103 2BPM 529 6.41509
104 1VPM COA 6.50888
105 4WW7 AMP 6.51341
106 6GQM F8H 6.71378
107 5W4W 9WG 6.71378
108 4KBA 1QM 6.71378
109 2XZ9 PYR 6.71378
110 5ECP MET 6.71378
111 5ECP ATP 6.71378
112 5ECP JAA 6.71378
113 1KGQ NPI 6.93431
114 1KGQ SCO 6.93431
115 6A1G 9OL 7.22222
116 1OUK 084 7.42049
117 4LOO SB4 7.42049
118 3FPF MTA 7.42049
119 3FPF TNA 7.42049
120 6FCX FAD 7.42049
121 1W6P NDG GAL 7.46269
122 5VC5 96M 7.77385
123 4YEE 4CQ 7.77778
124 3M3E GAL A2G NPO 8.07453
125 3FW3 ETS 8.27068
126 5GQX GLC GLC GLC GLC 8.48057
127 3HAV ATP 9.18728
128 5Y6Q MCN 9.25926
129 1G8K MGD 9.77444
130 6F7X MFU 10
131 4WHZ 3NL 10.2473
132 4WB6 ATP 10.2473
133 3NOJ PYR 10.9244
134 3G08 FEE 10.9541
135 5N87 N66 10.9541
136 6GIN IR2 10.9541
137 5K2M ADP 10.989
138 5U98 1KX 11.1111
139 4WO4 JLS 11.1111
140 3L9R L9R 11.2245
141 4F7E 0SH 11.2245
142 3RUG DB6 11.2745
143 2V92 ATP 11.3074
144 2V92 AMP 11.3074
145 2Y8L ADP 11.3074
146 3W0O HY0 12.0141
147 3W0O ADP 12.0141
148 4K7O EKZ 12.5
149 1RM6 PCD 13.0435
150 3LA3 2FT 13.1687
151 1PVN MZP 13.7809
152 3EKK GS2 14.1343
153 2XKO AKG 14.4144
154 2XHK AKG 14.4144
155 2X32 OTP 16.2011
156 3VHE 42Q 16.9611
157 2OBF SAH 17.3145
158 2OBF F83 17.3145
159 1BZY IMU 17.5115
160 5Y9D FAD 17.6678
161 3KCC CMP 18.0769
162 4AG8 AXI 18.3746
163 3CF6 SP1 19.788
164 4ASE AV9 19.788
165 4CYD CMP 21.7778
166 4N9I PCG 22.381
167 3I54 CMP 22.49
168 3I59 N6R 22.49
169 3I59 N6S 22.49
170 2PTM CMP 22.7273
171 4AVB CMP 22.9682
172 4NVP 7CH 25.8373
173 5H5O PCG 31.7829
174 4MUV PCG 35.2113
175 4OFG PCG 45.1389
176 3SHR CMP 46.9965
177 5BV6 35G 47.3684
178 4KU7 PCG 47.7124
Pocket No.: 2; Query (leader) PDB : 1NE6; Ligand: SP1; Similar sites found with APoc: 75
This union binding pocket(no: 2) in the query (biounit: 1ne6.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
2 3WUD GLC GAL None
3 6FHQ DE5 None
4 4TV1 36M 1.19522
5 5TA6 79D 1.41343
6 1KSK URA 1.7094
7 5F6U 5VK 1.91083
8 5IH9 6BF 2.12014
9 5EOB 5QQ 2.12014
10 3IGO ANP 2.12014
11 4REP FAD 2.12014
12 5BQS 4VN 2.12014
13 5MOB A8S 2.15517
14 6BE0 COA 2.4735
15 5YU3 PRO 2.4735
16 5YU3 NAD 2.4735
17 6HH6 A3R 2.4735
18 2GKS ADP 2.4735
19 2D6M LBT 2.51572
20 5WBF LAC 2.59259
21 5UR1 YY9 2.82686
22 5NUE NAD 2.82686
23 1VJY 460 3.18021
24 3RG9 WRA 3.33333
25 1ULE GLA GAL NAG 3.33333
26 1HZP DAO 3.53357
27 1IS3 LAT 3.7037
28 1P6O HPY 3.72671
29 5ZTN CUR 3.88693
30 1H3F TYE 3.88693
31 1D4D FAD 3.88693
32 4EWH T77 4
33 1Y0G 8PP 4.18848
34 1RRC ADP 4.24028
35 4GJ3 0XP 4.24028
36 3E7O 35F 4.24028
37 6ES0 BW8 4.24028
38 2JAJ D20 4.24028
39 4WOE 3S5 4.24028
40 4CCW VKC 4.24028
41 2CXG GLC GLC 4.24028
42 5H2U 1N1 4.49438
43 1O4T OXL 4.51128
44 4U0I 0LI 4.59364
45 4J36 1HR 4.59364
46 1D8C GLV 4.947
47 5GLT BGC GAL NAG GAL 4.947
48 4CSV STI 5.45455
49 5MJA 7O3 5.65371
50 5JFS 6K0 5.65371
51 6MDE MEV 5.65371
52 3BZ3 YAM 5.7971
53 3JUC PCA 5.88235
54 2YMZ LAT 6.15385
55 1Z0N BCD 6.25
56 4MCC 21X 6.50407
57 1OPK P16 6.71378
58 1SLT NDG GAL 6.71642
59 1P7T PYR 7.06714
60 1H16 PYR 7.06714
61 1A78 TDG 7.46269
62 5EH0 5NW 8.13953
63 3ZLR X0B 8.86076
64 2MAS PIR 9.54064
65 5KEW 6SB 9.72222
66 2BS5 BGC GAL FUC 10
67 1VBH PEP 10.2473
68 3HMO STU 10.9541
69 3H9R TAK 10.9541
70 1V0O INR 12.3675
71 5JGA 6KC 13.4276
72 3NW7 LGV 14.841
73 5NKB 8ZT 15.1943
74 4LIK CIT 16.6078
75 6C0B MLI 16.9611
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