Receptor
PDB id Resolution Class Description Source Keywords
2B4D 2 Å EC: 2.3.1.57 SSAT+COA+SP- SP DISORDERED HOMO SAPIENS STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE NEW RESEARCH CENTER FOR STRUCTURAL GENOMICS NYSGXRC TRANSFERA
Ref.: STRUCTURES OF WILD-TYPE AND MUTANT HUMAN SPERMIDINE N1-ACETYLTRANSFERASE, A POTENTIAL THERAPEUTIC DRUG PROC.NATL.ACAD.SCI.USA V. 103 2063 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:201;
B:200;
Valid;
Valid;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2B4D 2 Å EC: 2.3.1.57 SSAT+COA+SP- SP DISORDERED HOMO SAPIENS STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE NEW RESEARCH CENTER FOR STRUCTURAL GENOMICS NYSGXRC TRANSFERA
Ref.: STRUCTURES OF WILD-TYPE AND MUTANT HUMAN SPERMIDINE N1-ACETYLTRANSFERASE, A POTENTIAL THERAPEUTIC DRUG PROC.NATL.ACAD.SCI.USA V. 103 2063 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2B4D - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2B4D - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2B4D - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: COA; Similar ligands found: 197
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 CAO 0.871795 0.965909
7 AMX 0.871795 0.988235
8 30N 0.871795 0.913979
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 FAM 0.857143 0.954545
12 ACO 0.857143 0.965909
13 FCX 0.857143 0.94382
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 CA6 0.836066 0.885417
18 SOP 0.836066 0.977012
19 MCD 0.836066 0.954545
20 COK 0.836066 0.977012
21 OXK 0.836066 0.977012
22 NMX 0.829268 0.903226
23 CO6 0.829268 0.977012
24 CMC 0.829268 0.977012
25 1VU 0.829268 0.965909
26 CAJ 0.822581 0.954545
27 SCD 0.822581 0.976744
28 2MC 0.822581 0.934066
29 2CP 0.81746 0.965909
30 BCO 0.816 0.977012
31 3HC 0.816 0.988372
32 1HE 0.816 0.955056
33 MLC 0.816 0.977012
34 A1S 0.816 0.977012
35 IVC 0.816 0.988372
36 COD 0.810345 0.988235
37 CAA 0.809524 0.988372
38 COO 0.809524 0.977012
39 MCA 0.809524 0.965909
40 YE1 0.809524 0.965517
41 SCA 0.80315 0.977012
42 MC4 0.80315 0.923913
43 IRC 0.796875 0.988372
44 3CP 0.796875 0.977012
45 CA8 0.796875 0.885417
46 BYC 0.796875 0.977012
47 COW 0.796875 0.965909
48 2KQ 0.796875 0.955056
49 COF 0.796875 0.955056
50 HGG 0.796875 0.977012
51 1GZ 0.796875 0.965909
52 4CA 0.790698 0.965909
53 FAQ 0.790698 0.977012
54 BCA 0.790698 0.965909
55 GRA 0.784615 0.977012
56 HXC 0.784615 0.955056
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 1CZ 0.772727 0.965909
60 CO8 0.772727 0.955056
61 S0N 0.772727 0.954545
62 2NE 0.772727 0.955056
63 CIC 0.772727 0.977012
64 0FQ 0.766917 0.977012
65 ST9 0.766917 0.955056
66 4CO 0.766917 0.965909
67 UCC 0.766917 0.955056
68 MFK 0.766917 0.955056
69 DCC 0.766917 0.955056
70 MYA 0.766917 0.955056
71 5F9 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 CS8 0.755556 0.944444
75 WCA 0.755556 0.955056
76 4KX 0.75 0.944444
77 UOQ 0.75 0.955056
78 NHW 0.75 0.955056
79 HDC 0.75 0.955056
80 NHM 0.75 0.955056
81 HFQ 0.744526 0.955056
82 MRS 0.744526 0.955056
83 MRR 0.744526 0.955056
84 DAK 0.73913 0.944444
85 YNC 0.73913 0.965909
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 1HA 0.713287 0.955056
89 01K 0.708333 0.977012
90 COT 0.703448 0.977012
91 CCQ 0.695652 0.934066
92 CA3 0.693878 0.977012
93 CA5 0.671053 0.934066
94 UCA 0.666667 0.955056
95 93P 0.666667 0.965909
96 CO7 0.664234 0.977012
97 93M 0.64557 0.965909
98 OXT 0.634146 0.913979
99 5TW 0.607143 0.913979
100 4BN 0.607143 0.913979
101 PAP 0.603604 0.811765
102 JBT 0.598837 0.894737
103 BSJ 0.592814 0.944444
104 HMG 0.581081 0.943182
105 COA MYR 0.573333 0.922222
106 PLM COA 0.573333 0.922222
107 COA PLM 0.573333 0.922222
108 A3P 0.54955 0.8
109 PPS 0.547009 0.752688
110 0WD 0.521739 0.788889
111 RFC 0.490683 0.955056
112 SFC 0.490683 0.955056
113 191 0.490196 0.865979
114 3AM 0.482143 0.788235
115 PTJ 0.48062 0.872093
116 ACE SER ASP ALY THR NH2 COA 0.478261 0.932584
117 4PS 0.477477 0.682353
118 A22 0.468254 0.813953
119 A2D 0.465517 0.802326
120 PUA 0.462585 0.820225
121 PAJ 0.460938 0.883721
122 AGS 0.459016 0.806818
123 SAP 0.459016 0.806818
124 ATR 0.459016 0.8
125 3OD 0.458015 0.825581
126 ADP 0.453782 0.823529
127 A2R 0.448819 0.813953
128 BA3 0.445378 0.802326
129 NA7 0.442748 0.858824
130 OAD 0.442748 0.825581
131 ATP 0.442623 0.823529
132 AP5 0.441667 0.802326
133 B4P 0.441667 0.802326
134 APR 0.439024 0.802326
135 5FA 0.439024 0.823529
136 2A5 0.439024 0.847059
137 AQP 0.439024 0.823529
138 AR6 0.439024 0.802326
139 AN2 0.438017 0.813953
140 48N 0.435714 0.808989
141 M33 0.434426 0.813953
142 SRP 0.429688 0.837209
143 ANP 0.428571 0.804598
144 ADQ 0.427481 0.804598
145 YLB 0.426573 0.908046
146 YLP 0.425532 0.886364
147 5AL 0.425197 0.813953
148 7D3 0.425 0.793103
149 AD9 0.424 0.804598
150 APU 0.423611 0.786517
151 7D4 0.422764 0.793103
152 CA0 0.422764 0.804598
153 25L 0.422222 0.813953
154 ATF 0.421875 0.795455
155 NJP 0.421769 0.806818
156 A2P 0.421488 0.788235
157 A A A 0.421053 0.813953
158 8QN 0.419847 0.813953
159 PNS 0.419643 0.682353
160 ACP 0.419355 0.825581
161 NDP 0.417808 0.788889
162 ACQ 0.417323 0.825581
163 A1R 0.416667 0.882353
164 ATP A A A 0.416058 0.770115
165 A 0.415254 0.8
166 AMP 0.415254 0.8
167 FYA 0.414815 0.813953
168 1ZZ 0.414815 0.842697
169 TXA 0.414815 0.816092
170 NB8 0.414815 0.808989
171 AHX 0.413534 0.829545
172 DLL 0.413534 0.793103
173 00A 0.413534 0.758242
174 PAX 0.412903 0.793478
175 OMR 0.409722 0.853933
176 25A 0.409091 0.802326
177 OOB 0.409091 0.793103
178 NPW 0.408163 0.822222
179 WAQ 0.407407 0.860465
180 A A 0.407407 0.781609
181 TAT 0.40625 0.816092
182 4AD 0.406015 0.827586
183 AMO 0.406015 0.837209
184 YAP 0.405797 0.806818
185 FA5 0.405797 0.816092
186 TXP 0.405405 0.829545
187 ABM 0.404959 0.781609
188 PRX 0.404762 0.825581
189 ME8 0.404412 0.842697
190 BIS 0.404412 0.818182
191 AFH 0.404255 0.78022
192 J7V 0.403846 0.778947
193 NAI 0.402778 0.777778
194 ODP 0.402685 0.78022
195 ADX 0.4 0.752688
196 SRA 0.4 0.784091
197 AU1 0.4 0.804598
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2B4D; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2b4d.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2B4D; Ligand: COA; Similar sites found: 185
This union binding pocket(no: 2) in the query (biounit: 2b4d.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BO4 COA 0.000001801 0.59518 None
2 1YRE COA 0.00001136 0.52864 None
3 4U00 ADP 0.0003546 0.51115 None
4 4URN NOV 0.006633 0.43186 None
5 2HT6 GDP 0.006893 0.42612 None
6 2WOR 2AN 0.01798 0.41581 None
7 2CJW GDP 0.01069 0.41228 None
8 1M7G AV2 0.01728 0.40617 None
9 1XX4 BAM 0.04537 0.40189 None
10 1OYF MHN 0.02548 0.40117 None
11 3NHB ADP 0.001509 0.46966 1.16959
12 2ZR9 DTP 0.00882 0.41635 1.16959
13 1Z0A GDP 0.01639 0.40323 1.16959
14 2VEZ ACO 0.000006466 0.46175 1.75439
15 2VEZ G6P 0.000007134 0.4541 1.75439
16 2NCD ADP 0.003954 0.44746 1.75439
17 3EC1 GDP 0.007768 0.42353 1.75439
18 4BQS ADP 0.01131 0.41108 1.75439
19 4CVN ADP 0.01897 0.40844 1.75439
20 2X7I CIT 0.01368 0.40706 1.75439
21 2ZFI ADP 0.01516 0.40489 1.75439
22 1BG2 ADP 0.03326 0.40243 1.75439
23 3LN9 FLC 0.009191 0.43221 2.15827
24 1G8S MET 0.004229 0.44558 2.33918
25 1F9V ADP 0.004576 0.44357 2.33918
26 2DPY ADP 0.004684 0.43959 2.33918
27 3R96 AMP 0.00000525 0.43525 2.33918
28 3R96 ACO 0.00000525 0.43525 2.33918
29 2JDC CAO 0.000001404 0.49049 2.73973
30 2ZW5 COA 0.00001156 0.50041 2.92398
31 2XT3 ADP 0.002434 0.46114 2.92398
32 2WHX ADP 0.008868 0.42842 2.92398
33 3GJ3 GDP 0.01114 0.4114 2.92398
34 3GJ5 GDP 0.0117 0.41037 2.92398
35 3GJ7 GDP 0.01296 0.4082 2.92398
36 3GJ0 GDP 0.01308 0.40801 2.92398
37 3GJ4 GDP 0.01334 0.4076 2.92398
38 2FT0 ACO 0.0077 0.40722 2.92398
39 1XX6 ADP 0.02496 0.40537 2.92398
40 2IYL GDP 0.01528 0.40472 2.92398
41 1G6O ADP 0.01052 0.4047 2.92398
42 3PQC GDP 0.02398 0.40319 2.92398
43 3CH5 GDP 0.01421 0.40233 2.92398
44 3N5C GDP 0.01735 0.40202 3.08642
45 2D2F ADP 0.0001051 0.53675 3.50877
46 1JJ7 ADP 0.0004435 0.50639 3.50877
47 3TO7 COA 0.00001081 0.48039 3.50877
48 5GVR LMR 0.0009445 0.463 3.50877
49 1NF8 BOG 0.002676 0.45555 3.50877
50 3W5J GDP 0.00667 0.43818 3.50877
51 3A4M ADP 0.006536 0.43219 3.50877
52 1TV5 N8E 0.008198 0.42715 3.50877
53 3TK1 GDP 0.009787 0.42321 3.50877
54 3MD0 GDP 0.01111 0.41577 3.50877
55 4J0Q GDP 0.02198 0.40094 3.50877
56 5L3S G 0.03393 0.40069 3.50877
57 1N71 COA 0.0000002642 0.58582 4.09357
58 2YNC YNC 0.0004741 0.47129 4.09357
59 3D2M COA 0.000003759 0.47054 4.09357
60 2OG2 MLI 0.0007199 0.46152 4.09357
61 3B9Q MLI 0.002397 0.44698 4.09357
62 4FRZ ADP 0.004038 0.44692 4.09357
63 4AG5 ADP 0.006676 0.43498 4.09357
64 5CK5 GDP 0.0122 0.41374 4.09357
65 1IZC PYR 0.02838 0.41128 4.09357
66 5LB3 ADP 0.01546 0.4086 4.09357
67 1U0J ADP 0.01606 0.40777 4.09357
68 3QDK QDK 0.03225 0.4057 4.09357
69 5GJC ATP 0.01705 0.4024 4.09357
70 3Q72 GNP 0.02043 0.40253 4.21687
71 1GXU 2HP 0.00006101 0.54227 4.3956
72 1WWZ ACO 0.000000005924 0.57004 4.40252
73 3SXN COA 0.000007757 0.51363 4.67836
74 2PZE ATP 0.0008137 0.48837 4.67836
75 1T5C ADP 0.002609 0.46252 4.67836
76 2VZZ SCA 0.0000062 0.46108 4.67836
77 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.003534 0.45772 4.67836
78 3B5J 12D 0.002095 0.45745 4.67836
79 1Y63 ADP 0.01164 0.41048 4.67836
80 1FP6 ADP 0.008278 0.40579 4.67836
81 2VF7 ADP 0.01337 0.40359 4.67836
82 2OBM ADP 0.02691 0.40133 4.67836
83 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.03462 0.40093 4.67836
84 1JJV ATP 0.02929 0.40039 4.85437
85 4H6U ACO 0.0000006852 0.5568 5.26316
86 4PPF FLC 0.0001004 0.5404 5.26316
87 3TE4 ACO 0.000006205 0.50892 5.26316
88 2W58 ADP 0.001405 0.4783 5.26316
89 1R0X ATP 0.004908 0.43347 5.26316
90 4V3I ASP LEU THR ARG PRO 0.01553 0.41758 5.26316
91 3FU7 3DM 0.0206 0.40994 5.26316
92 1VG1 GDP 0.01179 0.4062 5.26316
93 3PMA SCR 0.01275 0.40524 5.26316
94 3Q85 GNP 0.01516 0.40488 5.32544
95 1BOB ACO 0.000001107 0.52756 5.84795
96 1YQT ADP 0.001532 0.46877 5.84795
97 5XDR ADP 0.004709 0.42511 5.84795
98 2GDJ ANP 0.007574 0.41957 5.84795
99 5KZV HCD 0.01472 0.40967 6.29921
100 2AWN ADP 0.0002057 0.52362 6.43275
101 2VVG ADP 0.001113 0.48322 6.43275
102 5TSH ADP 0.005215 0.44074 6.43275
103 4XAC AKG 0.006016 0.43568 6.43275
104 1J6W MET 0.02148 0.40982 6.43275
105 4B47 GDP 0.01871 0.40444 6.43275
106 3LRE ADP 0.001246 0.47937 7.01754
107 1LVG ADP 0.003651 0.44512 7.01754
108 4QM7 GTP 0.003485 0.43594 7.01754
109 3RC3 ANP 0.006947 0.42595 7.01754
110 1XP8 AGS 0.007538 0.42419 7.01754
111 1XMV ADP 0.008607 0.41269 7.01754
112 3IIJ ADP 0.01081 0.41205 7.01754
113 4XPL ACO 0.00001549 0.52268 7.36196
114 3DC4 ADP 0.005317 0.43678 7.60234
115 4E03 ADP 0.01224 0.41367 7.60234
116 4B1Y LAB 0.01376 0.41113 7.60234
117 1I4D GDP 0.02001 0.40298 7.60234
118 4MA7 P2Z 0.02484 0.40167 7.60234
119 5OCA 9QZ 0.007377 0.4399 7.93651
120 1XPJ TLA 0.02838 0.41554 7.93651
121 3COB ADP 0.002618 0.45795 8.18713
122 4YDS ATP 0.007101 0.43035 8.18713
123 3MBI HSX 0.01617 0.40763 8.18713
124 4LC1 GDP 0.01809 0.40114 8.18713
125 2CNT COA 0.000001561 0.52382 8.75
126 4B5P ACO 0.0000009716 0.50569 8.77193
127 1KUV CA5 0.000001144 0.47257 8.77193
128 1OXV ANP 0.004985 0.43314 8.77193
129 5E5U MLI 0.01176 0.41081 8.77193
130 1YC4 43P 0.01474 0.40158 8.77193
131 3EF0 ALF 0.03708 0.40137 8.77193
132 1CJW COT 0.000001561 0.57008 9.03614
133 5MVR ADP 0.01183 0.41013 9.25926
134 2WPW ACO 0.00000007767 0.63271 9.35672
135 2WPX ACO 0.00000007476 0.6249 9.35672
136 5K04 COA 0.0000035 0.51744 9.35672
137 4WZ6 ATP 0.001574 0.46876 9.35672
138 1GHE ACO 0.00000007117 0.6187 9.94152
139 1G6H ADP 0.0004033 0.50927 9.94152
140 2CBZ ATP 0.0007423 0.49263 9.94152
141 2XAU ADP 0.004549 0.42157 10.5263
142 3UIE ANP 0.01298 0.40818 10.5263
143 5JPH COA 0.0000002756 0.58504 11.1111
144 4RI1 ACO 0.00003118 0.49821 11.1111
145 5LTJ ADP 0.005827 0.42072 11.6959
146 4IEE AGS 0.01712 0.40638 11.6959
147 2KIN ADP 0.003908 0.45327 12
148 4AVB ACO 0.000006946 0.48877 12.2807
149 2EFE GNH 0.01092 0.40033 12.2807
150 4KVX ACO 0.00000002789 0.56766 12.8205
151 2ZPA ACO 0.000002264 0.55161 12.8655
152 1JI0 ATP 0.002061 0.45781 12.8655
153 3ZJ0 ACO 0.00000000548 0.66955 13.4503
154 2IL4 COA 0.000003986 0.55554 13.5922
155 1S7N COA 0.000001262 0.5571 14.0351
156 2R42 FPS 0.003325 0.41243 14.4304
157 3F8K COA 0.0000009537 0.52899 15
158 4AG9 COA 0.0000106 0.5579 15.1515
159 4R2I ANP 0.002814 0.4509 15.2047
160 4YMU ATP 0.004766 0.43411 15.2047
161 4KFU ACP 0.008096 0.43143 15.2047
162 4KOT CE3 0.000001795 0.44017 15.4321
163 5FVJ ACO 0.00000007783 0.54665 16.2651
164 1TIQ COA 0.0000000001596 0.76577 16.3743
165 5GK9 ACO 0.000006897 0.47398 16.3743
166 1PUA COA 0.000002938 0.54791 16.5644
167 1Q2D COA 0.000001519 0.56719 16.6667
168 1QSN COA 0.00001057 0.52391 16.6667
169 1QSR ACO 0.00000253 0.50484 16.6667
170 1Q2C COA 0.0001203 0.45679 16.6667
171 4YSX E23 0.02746 0.40014 16.9591
172 5HGZ ACO 0.0000000001212 0.65944 17.5439
173 4NSQ COA 0.0000006598 0.58317 18.1287
174 2VBQ BSJ 0.00000001202 0.50999 18.1818
175 4PSW COA 0.000003762 0.55668 18.4211
176 1CM0 COA 0.00000191 0.5775 18.4524
177 5H86 BCO 0.000002974 0.48178 18.4524
178 4UA3 COA 0.000000002884 0.66877 18.7134
179 4U9W COA 0.00000002162 0.58109 19.883
180 2Y69 CHD 0.01098 0.42696 20.6349
181 4QC6 30N 0.000009776 0.50097 21.6374
182 1QSM ACO 0.000000005147 0.59401 21.7105
183 1I1D COA 0.0000004872 0.54088 22.3602
184 1I1D 16G 0.000003149 0.4584 22.3602
185 4B1X LAB 0.01519 0.40898 28.125
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