Receptor
PDB id Resolution Class Description Source Keywords
2B4B 2 Å EC: 2.3.1.57 SSAT+COA+BE-3-3-3, K6R MUTANT 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
B33 B:173;
Valid;
none;
submit data
201.352 C11 H27 N3 CCCNC...
COA A:200;
B:172;
Valid;
Valid;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2B4B 2 Å EC: 2.3.1.57 SSAT+COA+BE-3-3-3, K6R MUTANT 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 2B4B - 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 2B4B - 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 2B4B - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: B33; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 B33 1 1
Ligand no: 2; 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 : 2B4B; Ligand: COA; Similar sites found: 101
This union binding pocket(no: 1) in the query (biounit: 2b4b.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BO4 COA 0.000001401 0.50108 None
2 1YRE COA 0.00004941 0.47652 None
3 4BQS ADP 0.01706 0.40238 None
4 2VEZ G6P 0.000002751 0.56326 1.75439
5 2VEZ ACO 0.000003966 0.55431 1.75439
6 2NCD ADP 0.008573 0.42908 1.75439
7 3R96 ACO 0.000006996 0.55548 2.33918
8 3R96 AMP 0.000006996 0.55548 2.33918
9 4C2X NHW 0.0002506 0.48889 2.33918
10 1IYK MYA 0.0001621 0.48649 2.33918
11 1G8S MET 0.003957 0.44657 2.33918
12 2DPY ADP 0.006624 0.43189 2.33918
13 2JDC CAO 0.0000006107 0.58796 2.73973
14 2ZW5 COA 0.000009612 0.52474 2.92398
15 2FT0 ACO 0.0008565 0.42166 2.92398
16 3TO7 COA 0.000003505 0.54822 3.50877
17 1IID NHM 0.0005502 0.47327 3.50877
18 1GY8 NAD 0.002675 0.43236 3.50877
19 1TV5 N8E 0.01471 0.42368 3.50877
20 1OVD FMN 0.009079 0.41444 3.50877
21 1OVD ORO 0.009079 0.41444 3.50877
22 1N71 COA 0.00000008198 0.60731 4.09357
23 3D2M COA 0.0000004254 0.59704 4.09357
24 4UWJ 7L5 0.001054 0.47927 4.09357
25 4UWJ MYA 0.001054 0.47927 4.09357
26 4AG5 ADP 0.008404 0.42952 4.09357
27 3MJY IJZ 0.004196 0.42493 4.09357
28 3MJY FMN 0.004196 0.42493 4.09357
29 2YGM GLA NAG GAL FUC 0.0216 0.40131 4.09357
30 1WWZ ACO 0.000000004476 0.68163 4.40252
31 3SXN COA 0.000001347 0.55864 4.67836
32 2VZZ SCA 0.000006806 0.54397 4.67836
33 1P0H ACO 0.00001963 0.56259 5.26316
34 4H6U ACO 0.000001352 0.55857 5.26316
35 1P0H COA 0.00002611 0.55573 5.26316
36 4PPF FLC 0.0001233 0.53451 5.26316
37 3TE4 ACO 0.000007354 0.52972 5.26316
38 4EUE NAI 0.01266 0.40345 5.26316
39 1BOB ACO 0.0000006798 0.57654 5.84795
40 5XDR ADP 0.004959 0.42404 5.84795
41 2Q2Y MKR 0.0409 0.40775 5.84795
42 2Q2Y ADP 0.0409 0.40775 5.84795
43 1H82 FAD 0.02913 0.40645 5.84795
44 2YNE NHW 0.0008019 0.4956 6.43275
45 2YNE YNE 0.0008019 0.4956 6.43275
46 2YNC YNC 0.0003046 0.47996 6.43275
47 4PX9 ADP 0.007898 0.41868 7.01754
48 4XPL ACO 0.00001759 0.52026 7.36196
49 3MBI HSX 0.01063 0.41674 8.18713
50 4YDS ATP 0.0152 0.41339 8.18713
51 2CNT COA 0.0000003888 0.58698 8.75
52 1KUV CA5 0.0000003249 0.60639 8.77193
53 4B5P ACO 0.000003489 0.55268 8.77193
54 5E5U MLI 0.02733 0.41138 8.77193
55 1CJW COT 0.0000003501 0.59856 9.03614
56 2WPX ACO 0.000000161 0.57589 9.35672
57 2WPW ACO 0.0000001707 0.56635 9.35672
58 5K04 COA 0.000005562 0.51376 9.35672
59 1M4I KAN 0.00007155 0.50976 9.35672
60 1M4I PAP 0.00007155 0.50976 9.35672
61 1M4I COA 0.00007155 0.50976 9.35672
62 4WZ6 ATP 0.003183 0.45248 9.35672
63 3GD4 FAD 0.02962 0.40674 9.35672
64 1GHE ACO 0.00000009747 0.61283 9.94152
65 2CBZ ATP 0.001023 0.481 9.94152
66 5JPH COA 0.0000001267 0.59932 11.1111
67 4RI1 ACO 0.00000497 0.53193 11.1111
68 4IEE AGS 0.01134 0.41533 11.6959
69 4AVB ACO 0.000001648 0.56239 12.2807
70 4KVX ACO 0.00000002291 0.6454 12.8205
71 2ZPA ACO 0.000000799 0.57096 12.8655
72 1JI0 ATP 0.002106 0.45733 12.8655
73 3ZJ0 ACO 0.000000002443 0.68472 13.4503
74 2IL4 COA 0.000003868 0.51277 13.5922
75 1S7N COA 0.000001295 0.55663 14.0351
76 2R42 FPS 0.001978 0.42199 14.4304
77 5FVJ ACO 0.00000003289 0.55925 14.4578
78 3F8K COA 0.0000005005 0.58226 15
79 4AG9 COA 0.000006032 0.48301 15.1515
80 4R2I ANP 0.001893 0.45969 15.2047
81 4YMU ATP 0.00571 0.4302 15.2047
82 4KOT CE3 0.000002129 0.58048 15.4321
83 1TIQ COA 0.0000000009368 0.6382 16.3743
84 5GK9 ACO 0.000003434 0.55299 16.3743
85 1PUA COA 0.0000009867 0.55282 16.5644
86 1QSR ACO 0.000001325 0.56649 16.6667
87 1Q2D COA 0.0000003723 0.56066 16.6667
88 1QSN COA 0.000003187 0.53188 16.6667
89 1Q2C COA 0.0000353 0.50057 16.6667
90 5HGZ ACO 0.000000000124 0.74071 17.5439
91 4NSQ COA 0.0000006139 0.58455 18.1287
92 2VBQ BSJ 0.00000001394 0.6737 18.1818
93 4PSW COA 0.000004108 0.51014 18.4211
94 1CM0 COA 0.000001491 0.58247 18.4524
95 5H86 BCO 0.000001627 0.56929 18.4524
96 4UA3 COA 0.000000006961 0.65259 18.7134
97 4U9W COA 0.00000001435 0.5879 19.883
98 4QC6 30N 0.000008541 0.50304 21.6374
99 1QSM ACO 0.000000004423 0.67644 21.7105
100 1I1D COA 0.0000002099 0.5985 22.3602
101 1I1D 16G 0.000001609 0.57552 22.3602
Pocket No.: 2; Query (leader) PDB : 2B4B; Ligand: B33; Similar sites found: 49
This union binding pocket(no: 2) in the query (biounit: 2b4b.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2QCD U5P 0.01061 0.42461 1.16959
2 3L0E G58 0.02223 0.41103 1.75439
3 3H78 BE2 0.03403 0.40371 1.75439
4 4P3H 25G 0.03185 0.40324 1.75439
5 4DOO DAO 0.0127 0.41148 2.33918
6 5AAV GW5 0.02143 0.44228 2.92398
7 4HKP 16B 0.01015 0.42502 2.92398
8 4HKP TKW 0.01332 0.42132 2.92398
9 3MI2 PFU 0.0469 0.41398 2.92398
10 2FN1 SAL 0.008527 0.4184 3.50877
11 3MAX LLX 0.01982 0.40886 3.50877
12 3HLF SIM 0.02413 0.40304 3.50877
13 3TMK T5A 0.04303 0.40164 3.50877
14 3OJI PYV 0.02056 0.40956 4.09357
15 1D6H COA 0.02189 0.42862 4.67836
16 4O1M NAD 0.03285 0.41006 4.67836
17 1DQX BMP 0.02294 0.40447 4.67836
18 4LS7 1X9 0.02016 0.40077 4.67836
19 1I7L ATP 0.01584 0.41826 5.26316
20 5E7V M7E 0.04269 0.40394 5.26316
21 3KDJ A8S 0.006837 0.43139 5.84795
22 3IX8 TX3 0.01595 0.41834 5.84795
23 3VRV YSD 0.04785 0.41047 5.84795
24 4NG2 OHN 0.02092 0.40828 5.84795
25 5GIC DLC 0.03975 0.40557 5.84795
26 4IRX INS 0.01574 0.4047 6.43275
27 1A27 EST 0.01699 0.40058 6.43275
28 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 0.02492 0.40941 7
29 1QM5 PLP 0.01816 0.42907 7.01754
30 1QM5 GLC GLC GLC PO4 SGC GLC 0.01253 0.42907 7.01754
31 3ZRM ZRM 0.02439 0.40347 7.01754
32 2A1L PCW 0.04657 0.41101 7.60234
33 2CET PGI 0.03662 0.40064 7.60234
34 1XVB BHL 0.04793 0.40811 7.64706
35 1PK8 ATP 0.009797 0.42985 8.18713
36 4QTB 38Z 0.0158 0.42711 8.77193
37 4H3Q ANP 0.02848 0.40611 8.77193
38 1FQ5 0GM 0.01685 0.4128 9.35672
39 5IXH OTP 0.04671 0.40624 9.93789
40 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.02838 0.42194 11.6959
41 1QD1 FON 0.02676 0.40366 11.6959
42 4ELG 52J 0.01285 0.42046 12.0482
43 1V35 NAI 0.03827 0.41664 12.2807
44 3PQB VGP 0.01668 0.41008 12.2807
45 4EN4 GT1 0.0256 0.42379 12.8655
46 4EN4 GT0 0.0256 0.42379 12.8655
47 4EN4 ATP 0.0256 0.42379 12.8655
48 3EUF BAU 0.01085 0.41816 12.8655
49 1CX4 CMP 0.02236 0.40909 19.2982
Pocket No.: 3; Query (leader) PDB : 2B4B; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2b4b.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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