Receptor
PDB id Resolution Class Description Source Keywords
1TIQ 1.9 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF AN ACETYLTRANSFERASE (PAIA) IN COMPLEX WITH COA AND DTT FROM BACILLUS SUBTILIS, NORTHEAST S TRUCTURAL GENOMICS TARGET SR64. BACILLUS SUBTILIS ALPHA-BETA PROTEIN STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE NORTHEAST STRUCTURAL GENOMICS CONSORTIUM NESG TRANSCRIPTION
Ref.: STRUCTURAL AND FUNCTIONAL EVIDENCE FOR BACILLUS SUBTILIS PAIA AS A NOVEL N1-SPERMIDINE/SPERMINE ACETYLTRANSFERASE. J.BIOL.CHEM. V. 280 40328 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:301;
A:303;
B:302;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
DTT A:1201;
A:1202;
Invalid;
Invalid;
none;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
SO4 B:401;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TIQ 1.9 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF AN ACETYLTRANSFERASE (PAIA) IN COMPLEX WITH COA AND DTT FROM BACILLUS SUBTILIS, NORTHEAST S TRUCTURAL GENOMICS TARGET SR64. BACILLUS SUBTILIS ALPHA-BETA PROTEIN STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE NORTHEAST STRUCTURAL GENOMICS CONSORTIUM NESG TRANSCRIPTION
Ref.: STRUCTURAL AND FUNCTIONAL EVIDENCE FOR BACILLUS SUBTILIS PAIA AS A NOVEL N1-SPERMIDINE/SPERMINE ACETYLTRANSFERASE. J.BIOL.CHEM. V. 280 40328 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 1TIQ - 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 211 families.
1 1TIQ - 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 166 families.
1 1TIQ - 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 : 1TIQ; Ligand: COA; Similar sites found: 132
This union binding pocket(no: 1) in the query (biounit: 1tiq.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GHE ACO 0.0000000001154 0.78312 None
2 4KVX ACO 0.0000000004212 0.76303 None
3 1YRE COA 0.000003049 0.56246 None
4 1GXU 2HP 0.0001888 0.49787 None
5 1NF8 BOG 0.00622 0.43593 None
6 1C3M MAN MAN 0.002971 0.43394 None
7 2YLD CMO 0.01028 0.41953 None
8 4XB4 45D 0.007184 0.41587 None
9 3TA2 AKG 0.002466 0.41208 None
10 4HIA FMN 0.02241 0.40668 None
11 5N8V KZZ 0.0121 0.40615 None
12 4WG0 CHD 0.01755 0.40351 None
13 1SR7 MOF 0.02227 0.40348 None
14 4IBF 1D5 0.008731 0.40053 None
15 5UGW GSH 0.01921 0.40642 1.14286
16 3KDU NKS 0.005723 0.44778 1.66667
17 3RC3 ANP 0.004925 0.42518 1.66667
18 2Z7I 742 0.04882 0.41111 1.66667
19 5OFW 9TW 0.01627 0.40752 1.66667
20 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01436 0.42444 2.22222
21 3UVD MB3 0.01934 0.40022 2.41935
22 3SXN COA 0.000000358 0.53277 2.77778
23 1T5C ADP 0.00463 0.43709 2.77778
24 5FJJ MAN 0.01321 0.42848 2.77778
25 5OCA 9QZ 0.02858 0.41116 2.77778
26 4R2I ANP 0.001559 0.45521 3.33333
27 2AWN ADP 0.002248 0.45498 3.33333
28 3W5J GDP 0.006326 0.43106 3.33333
29 1HQL GLA MBG 0.009741 0.41806 3.33333
30 2GOU FMN 0.02025 0.40777 3.33333
31 4I67 G G G RPC 0.012 0.40206 3.44828
32 2IL4 COA 0.00001305 0.51488 3.8835
33 2ZPA ACO 0.000000008549 0.6924 3.88889
34 1BOB ACO 0.0000001071 0.53353 3.88889
35 2YNC YNC 0.0002456 0.50401 3.88889
36 3TE4 ACO 0.000006677 0.47647 3.88889
37 1G6H ADP 0.004269 0.43956 3.88889
38 4URN NOV 0.003562 0.43729 3.88889
39 2W58 ADP 0.007399 0.42861 3.88889
40 4V3I ASP LEU THR ARG PRO 0.008479 0.42475 3.88889
41 5TSH ADP 0.01174 0.41433 3.88889
42 4UP4 NDG 0.003766 0.41117 3.88889
43 1XP8 AGS 0.01132 0.40756 3.88889
44 3B5J 12D 0.01734 0.40286 3.88889
45 3LN9 FLC 0.004393 0.43917 4.31655
46 3TDC 0EU 0.0001599 0.56312 4.44444
47 4C2X NHW 0.0002016 0.51337 4.44444
48 3PMA SCR 0.002272 0.44492 4.44444
49 2OG2 MLI 0.002239 0.43447 4.44444
50 4ORM ORO 0.01836 0.43188 4.44444
51 4ORM FMN 0.01836 0.43188 4.44444
52 4ORM 2V6 0.01836 0.43188 4.44444
53 3B9Q MLI 0.005931 0.41655 4.44444
54 1MZC BNE 0.0274 0.41616 4.44444
55 1TV5 N8E 0.01282 0.40944 4.44444
56 4I54 1C1 0.01726 0.40769 4.44444
57 1U0J ADP 0.01515 0.40139 4.49438
58 3D2M COA 0.0000006308 0.46442 5
59 1FM9 570 0.005058 0.43347 5
60 3G9E RO7 0.01228 0.41843 5
61 3NHB ADP 0.0127 0.41292 5
62 4AG5 ADP 0.01324 0.41184 5
63 1QO8 FAD 0.03092 0.40724 5
64 4MKG AP5 0.03325 0.40211 5
65 3EYK EYK 0.003749 0.46521 5.23256
66 4PSW COA 0.000002077 0.56697 5.55556
67 2I0G I0G 0.03869 0.40696 5.55556
68 4I53 1C1 0.007745 0.41087 5.58659
69 4PPF FLC 0.000928 0.47941 6.11111
70 1JJ7 ADP 0.004834 0.43578 6.11111
71 2CBZ ATP 0.004831 0.4355 6.11111
72 4OYA 1VE 0.03971 0.41361 6.11111
73 5GVR LMR 0.007611 0.40778 6.11111
74 2NCD ADP 0.01685 0.40633 6.11111
75 2ZR9 DTP 0.01176 0.40247 6.11111
76 2Y69 CHD 0.01195 0.41799 6.57895
77 1GEG GLC 0.0151 0.41547 6.66667
78 3OIX FMN 0.01324 0.40499 6.66667
79 5TCI MLI 0.02241 0.4025 6.66667
80 5GK9 ACO 0.000000824 0.48395 7.77778
81 2HHP FLC 0.0001313 0.47863 7.77778
82 1G8S MET 0.01127 0.41356 7.77778
83 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.0008422 0.48053 8.33333
84 2D2F ADP 0.0008269 0.47183 8.33333
85 1YQT ADP 0.008672 0.41938 8.33333
86 1J0X NAD 0.01965 0.41808 8.33333
87 3B6C SDN 0.006758 0.42338 8.88889
88 1JI0 ATP 0.01211 0.4107 9.44444
89 4RW3 TDA 0.003765 0.44661 10
90 3LRE ADP 0.007515 0.42577 10
91 5E5U MLI 0.01522 0.42346 10
92 4B5P ACO 0.0000000162 0.69064 11.1111
93 4H6U ACO 0.00000005418 0.56128 11.1111
94 1S7N COA 0.000003239 0.51175 11.1111
95 2J07 FAD 0.02647 0.41547 11.1111
96 2VZZ SCA 0.00001384 0.42454 12.2222
97 4AG9 COA 0.000001051 0.59405 12.7273
98 4NSQ COA 0.0000000363 0.61168 12.7778
99 1ZOY UQ1 0.01488 0.40983 12.7778
100 4WZ6 ATP 0.01367 0.41097 13.3333
101 1CM0 COA 0.00000001493 0.66018 13.6905
102 5H86 BCO 0.0000002878 0.48584 13.6905
103 5HGZ ACO 0.000000000005482 0.84881 13.8889
104 3TO7 COA 0.000001312 0.48437 13.8889
105 1Q2D COA 0.000002454 0.53302 14.1975
106 1QSN COA 0.000005281 0.50771 14.1975
107 1QSR ACO 0.0000007412 0.50124 14.1975
108 1Q2C COA 0.00001743 0.46069 14.1975
109 1IID NHM 0.001888 0.46516 15.5556
110 4U9W COA 0.00000000006075 0.62125 16.1111
111 2CNT COA 0.000000002684 0.71903 16.25
112 2B4D COA 0.0000000001596 0.76577 16.3743
113 2B4B COA 0.0000000009368 0.6382 16.3743
114 1QSM ACO 0.000000002409 0.5632 16.4474
115 4QC6 30N 0.0000003006 0.52057 16.7598
116 2VBQ BSJ 0.0000000005445 0.50259 16.9697
117 4UA3 COA 0.00000000007818 0.68024 17.2222
118 2Q4V ACO 0.0000000002587 0.59201 17.6471
119 2WPX ACO 0.00000000009835 0.76734 17.7778
120 2WPW ACO 0.0000000001602 0.72545 17.7778
121 1KUV CA5 0.000008043 0.41938 18.3333
122 1I1D COA 0.00000007643 0.53656 19.2547
123 1I1D 16G 0.0000009858 0.45455 19.2547
124 5K04 COA 0.00000003035 0.56645 20
125 3R96 ACO 0.00002206 0.55679 20.5556
126 3R96 AMP 0.00002206 0.55679 20.5556
127 2VEZ ACO 0.0000000391 0.4911 22.1053
128 2VEZ G6P 0.00000004366 0.48207 22.1053
129 4RI1 ACO 0.0000005587 0.53511 22.2222
130 5JPH COA 0.00000006693 0.64469 22.9167
131 1N71 COA 0.0000000009926 0.63505 25
132 1WWZ ACO 0.000000002329 0.5449 27.673
Pocket No.: 2; Query (leader) PDB : 1TIQ; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1tiq.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1TIQ; Ligand: COA; Similar sites found: 6
This union binding pocket(no: 3) in the query (biounit: 1tiq.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3CZ7 ACO 0.003159 0.43333 2.77778
2 2B6N ALA PRO THR 0.0204 0.40482 3.33333
3 3BIY 01K 0.0142 0.40005 4.44444
4 3SQP 3J8 0.01897 0.40602 5
5 4J36 1HR 0.01434 0.4215 7.22222
6 2X61 CH 0.00953 0.40482 16.1111
Feedback