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Receptor
PDB id Resolution Class Description Source Keywords
2I7N 1.9 Å EC: 2.7.1.33 CRYSTAL STRUCTURE OF HUMAN PANK1 ALPHA: THE CATALYTIC CORE DOMAIN IN COMPLEX WITH ACCOA HOMO SAPIENS PANK TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF HUMAN PANTOTHENATE KINASES. INSIGHTS INTO ALLOSTERIC REGULATION AND MUTATIONS LINKED TO A NEURODEGENERATION DISORDER. J.BIOL.CHEM. V. 282 27984 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:796;
B:896;
Valid;
Valid;
none;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2I7N 1.9 Å EC: 2.7.1.33 CRYSTAL STRUCTURE OF HUMAN PANK1 ALPHA: THE CATALYTIC CORE DOMAIN IN COMPLEX WITH ACCOA HOMO SAPIENS PANK TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF HUMAN PANTOTHENATE KINASES. INSIGHTS INTO ALLOSTERIC REGULATION AND MUTATIONS LINKED TO A NEURODEGENERATION DISORDER. J.BIOL.CHEM. V. 282 27984 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2I7N - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5KPZ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 2I7P - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 3MK6 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
4 5KPT - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
5 5KPR - PAU C9 H17 N O5 CC(C)(CO)[....
6 6B3V ic50 = 1.3 nM 7DQ C20 H23 N5 O CC(C)c1ccc....
7 5KQ8 - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
8 2I7N - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5KPZ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 2I7P - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 3MK6 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
4 5KPT - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
5 5KPR - PAU C9 H17 N O5 CC(C)(CO)[....
6 6B3V ic50 = 1.3 nM 7DQ C20 H23 N5 O CC(C)c1ccc....
7 5KQ8 - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
8 2I7N - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 CAO 0.898305 0.934066
4 COS 0.898305 0.944444
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 CO6 0.885246 0.988636
9 1VU 0.885246 0.977528
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 MLC 0.870968 0.966292
13 BCO 0.870968 0.966292
14 1HE 0.870968 0.966667
15 3HC 0.870968 0.977273
16 IVC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 MCA 0.864 0.977528
19 COO 0.864 0.966292
20 COK 0.861789 0.944444
21 COA 0.857143 0.965909
22 SCA 0.857143 0.966292
23 0T1 0.857143 0.94382
24 DCA 0.855932 0.94382
25 CMC 0.854839 0.944444
26 30N 0.85124 0.885417
27 HGG 0.850394 0.966292
28 BYC 0.850394 0.966292
29 COW 0.850394 0.955556
30 IRC 0.850394 0.977273
31 1GZ 0.850394 0.955556
32 BCA 0.84375 0.955556
33 FAQ 0.84375 0.966292
34 2CP 0.84252 0.955556
35 A1S 0.84127 0.966292
36 ETB 0.840336 0.932584
37 GRA 0.837209 0.966292
38 HXC 0.837209 0.988764
39 AMX 0.836066 0.954545
40 TGC 0.830769 0.955556
41 SCO 0.829268 0.94382
42 CMX 0.829268 0.94382
43 2NE 0.824427 0.945055
44 1CZ 0.824427 0.955556
45 CO8 0.824427 0.988764
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 COF 0.821705 0.923913
49 3CP 0.821705 0.944444
50 2KQ 0.821705 0.988764
51 MYA 0.818182 0.988764
52 ST9 0.818182 0.988764
53 UCC 0.818182 0.988764
54 DCC 0.818182 0.988764
55 MFK 0.818182 0.988764
56 5F9 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 7L1 0.814516 1
60 WCA 0.80597 0.945055
61 CS8 0.80597 0.977778
62 SCD 0.804688 0.94382
63 MCD 0.80315 0.966292
64 CA6 0.80315 0.896907
65 HDC 0.8 0.988764
66 4KX 0.8 0.934783
67 CIC 0.796992 0.944444
68 NMX 0.796875 0.875
69 MRR 0.794118 0.988764
70 MRS 0.794118 0.988764
71 4CO 0.791045 0.934066
72 0FQ 0.791045 0.944444
73 CAJ 0.790698 0.944444
74 YNC 0.788321 0.955556
75 DAK 0.788321 0.934783
76 0ET 0.785185 0.966667
77 01A 0.785185 0.904255
78 8Z2 0.782609 0.977778
79 HFQ 0.781022 0.923913
80 1CV 0.779412 0.966292
81 YE1 0.778626 0.933333
82 NHM 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 NHW 0.773723 0.966667
85 CA8 0.766917 0.877551
86 F8G 0.762238 0.946237
87 1HA 0.760563 0.945055
88 NHQ 0.746479 0.955056
89 S0N 0.744526 0.923077
90 CCQ 0.744526 0.945652
91 01K 0.743056 0.966292
92 COT 0.737931 0.944444
93 CA3 0.727891 0.944444
94 UCA 0.721854 0.988764
95 CO7 0.713235 0.966292
96 CA5 0.703947 0.904255
97 93P 0.699346 0.934066
98 COD 0.692913 0.954545
99 93M 0.666667 0.934066
100 4BN 0.656627 0.946237
101 5TW 0.656627 0.946237
102 OXT 0.634731 0.946237
103 HMG 0.62585 0.933333
104 PLM COA 0.61745 0.955556
105 COA PLM 0.61745 0.955556
106 JBT 0.609195 0.926316
107 BSJ 0.594118 0.913979
108 PAP 0.577586 0.784091
109 ASP ASP ASP ILE CMC NH2 0.557576 0.902174
110 PPS 0.53719 0.729167
111 191 0.532895 0.877551
112 RFC 0.53125 0.966667
113 SFC 0.53125 0.966667
114 A3P 0.525862 0.772727
115 ACE SER ASP ALY THR NH2 COA 0.511111 0.923077
116 0WD 0.503497 0.763441
117 PTJ 0.462687 0.842697
118 3AM 0.461538 0.761364
119 3OD 0.451852 0.797753
120 A22 0.450382 0.786517
121 PUA 0.447368 0.793478
122 A2D 0.446281 0.775281
123 PAJ 0.443609 0.853933
124 SAP 0.440945 0.8
125 ATR 0.440945 0.772727
126 AGS 0.440945 0.8
127 OAD 0.437037 0.797753
128 ADP 0.435484 0.795455
129 A2R 0.431818 0.786517
130 BA3 0.427419 0.775281
131 NA7 0.426471 0.829545
132 9X8 0.426471 0.8
133 HEJ 0.425197 0.795455
134 ATP 0.425197 0.795455
135 B4P 0.424 0.775281
136 AP5 0.424 0.775281
137 ADQ 0.422222 0.777778
138 AQP 0.421875 0.795455
139 AR6 0.421875 0.775281
140 5FA 0.421875 0.795455
141 2A5 0.421875 0.818182
142 APR 0.421875 0.775281
143 48N 0.42069 0.802198
144 AN2 0.420635 0.786517
145 FYA 0.42029 0.786517
146 M33 0.417323 0.786517
147 SRP 0.413534 0.808989
148 ANP 0.412214 0.777778
149 YLB 0.412162 0.877778
150 FA5 0.411348 0.788889
151 YLP 0.410959 0.877778
152 ME8 0.410072 0.835165
153 AT4 0.409449 0.808989
154 APU 0.409396 0.76087
155 5AL 0.409091 0.786517
156 7D3 0.408 0.766667
157 F2R 0.407895 0.836957
158 NJP 0.407895 0.78022
159 AD9 0.407692 0.777778
160 25L 0.407143 0.786517
161 7D4 0.40625 0.766667
162 CA0 0.40625 0.777778
163 ATF 0.406015 0.769231
164 A A A 0.405797 0.786517
165 A2P 0.404762 0.761364
166 9ZA 0.404412 0.791209
167 8QN 0.404412 0.786517
168 9ZD 0.404412 0.791209
169 LAQ 0.40411 0.815217
170 NDP 0.403974 0.763441
171 ACP 0.403101 0.797753
172 ACQ 0.401515 0.797753
173 YAP 0.401408 0.78022
174 ATP A A A 0.401408 0.744444
175 TXA 0.4 0.788889
176 NB8 0.4 0.782609
177 PAX 0.4 0.768421
178 1ZZ 0.4 0.855556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2I7N; Ligand: ACO; Similar sites found with APoc: 81
This union binding pocket(no: 1) in the query (biounit: 2i7n.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3IWD M2T None
2 2POC UD1 0.833333
3 3LJU IP9 1.38889
4 5HV7 RBL 1.38889
5 4MO4 ACP 1.38889
6 5MST FUM 1.66667
7 5FPE 3TR 1.66667
8 1F9V ADP 1.72911
9 4Y4V DAL 1.76991
10 4B9E FAH 1.99336
11 4WOE ADP 2.22222
12 2YBP 2HG 2.22222
13 2IU8 PLM 2.22222
14 2OS2 OGA 2.22222
15 2P5B OGA 2.27273
16 5C9P FUC 2.5
17 5NC1 NAG 2.53165
18 5KWW 6YA 2.77778
19 5YJS SAL 2.77778
20 5LUN OGA 2.84091
21 4NV7 COA 2.88462
22 3ROE THM 3.01887
23 4CS9 AMP 3.1746
24 1VKF CIT 3.19149
25 5WL1 CUY 3.33333
26 5WL1 D3D 3.33333
27 5TVA COA 3.33333
28 2CYB TYR 3.33333
29 5J75 6GQ 3.40909
30 6FA4 D1W 3.46821
31 4MOB ADP 3.61446
32 5AE2 FYC 3.64742
33 6GNO XDI 3.7037
34 1I7M CG 3.74532
35 1DUB CAA 3.83142
36 2VL1 GLY GLY 3.88889
37 3NKS ACJ 4.16667
38 1XF1 CIT 4.16667
39 1OFL NGK GCD 4.16667
40 3TAY MN0 4.29448
41 1GPM AMP 4.44444
42 5F90 GLA GAL 4.48718
43 3UN3 G16 4.72222
44 3MMH SME 4.79042
45 2J5B TYE 4.88506
46 1B0U ATP 4.96183
47 5W7B MYR 4.96454
48 3NZ1 3NY 4.98084
49 5HC0 NPO 5
50 4RF7 ARG 5.27778
51 1LSH PLD 5.27778
52 5KJW 53C 5.27778
53 1UYY BGC BGC 5.34351
54 3JQA DX4 5.55556
55 4CLR FDB 5.55556
56 2V7B BEZ 5.83333
57 2IVD ACJ 5.83333
58 5M6N 7H9 5.9322
59 5FUI APY 6.06061
60 4MTI 2DX 6.08696
61 1GG6 APL 6.10687
62 2I74 MAN MAN MAN MAN 6.34921
63 1UPR 4IP 6.50407
64 4C2C ALA ALA ALA 6.66667
65 5Y4R C2E 6.89655
66 2CJU PHX 7.07965
67 5TCI MLI 7.24638
68 1S3K FUC GAL NDG FUC 7.30594
69 3LTW HLZ 7.5
70 2RDE C2E 7.56972
71 3PNQ 2HA 7.77778
72 5TVF CGQ 8.23529
73 5DCH 1YO 8.33333
74 3KIF GDL 8.49057
75 3UW4 MAA CHG PRO 0DQ 8.69565
76 5DEQ ARA 8.77193
77 4XJ7 ADE 8.98876
78 2E1A MSE 9.33333
79 5HWV MBN 13.8462
80 2WQ4 SFU 17.3077
81 4WGF HX2 24.878
Pocket No.: 2; Query (leader) PDB : 2I7N; Ligand: ACO; Similar sites found with APoc: 25
This union binding pocket(no: 2) in the query (biounit: 2i7n.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5O3Q CMP None
2 5OLK DTP 1.94444
3 4DFU QUE 2.17391
4 1LDN OXM 2.21519
5 4D5G FAD 2.22222
6 4D5G TPP 2.22222
7 4BTV RB3 2.61628
8 5MUL BDP 3.05556
9 5BRE 4UZ 3.61111
10 5AE2 FAD 3.64742
11 3WWX DIA 3.72493
12 3HP9 CF1 4.16667
13 1OSS BEN 5.8296
14 5DYO FLU 6.66667
15 5H4S RAM 6.69014
16 3CM2 X23 6.92308
17 3KYF 5GP 5GP 6.92641
18 3JU6 ANP 7.22222
19 1Z0N BCD 7.29167
20 5OQW A4E 7.87402
21 5EOB 5QQ 8.15047
22 4FMS BDP 11.1111
23 4EPL JAI 11.6667
24 2WDQ CBE 17.8295
25 5NNT DPV 21.6216
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