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Receptor
PDB id Resolution Class Description Source Keywords
2GVJ 2.1 Å EC: 2.4.2.12 CRYSTAL STRUCTURE OF HUMAN NMPRTASE IN COMPLEX WITH FK866 HOMO SAPIENS NMPRTASE VISFATIN PBEF CANCER FK866 TRANSFERASE
Ref.: MOLECULAR BASIS FOR THE INHIBITION OF HUMAN NMPRTAS NOVEL TARGET FOR ANTICANCER AGENTS. NAT.STRUCT.MOL.BIOL. V. 13 582 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DGB A:502;
B:501;
Valid;
Valid;
none;
none;
Ki = 0.3 nM
391.506 C24 H29 N3 O2 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GVJ 2.1 Å EC: 2.4.2.12 CRYSTAL STRUCTURE OF HUMAN NMPRTASE IN COMPLEX WITH FK866 HOMO SAPIENS NMPRTASE VISFATIN PBEF CANCER FK866 TRANSFERASE
Ref.: MOLECULAR BASIS FOR THE INHIBITION OF HUMAN NMPRTAS NOVEL TARGET FOR ANTICANCER AGENTS. NAT.STRUCT.MOL.BIOL. V. 13 582 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2GVJ Ki = 0.3 nM DGB C24 H29 N3 O2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2GVJ Ki = 0.3 nM DGB C24 H29 N3 O2 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2GVJ Ki = 0.3 nM DGB C24 H29 N3 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DGB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DGB 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GVJ; Ligand: DGB; Similar sites found with APoc: 168
This union binding pocket(no: 1) in the query (biounit: 2gvj.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 6B79 ORA None
2 5KK4 44E None
3 1F52 ADP 1.28205
4 1RQH PYR 1.42566
5 4WHZ 3NL 1.55844
6 6E1Q CFA 1.62933
7 4ONA UW1 1.65289
8 1G51 AMP 1.72414
9 2PI8 NAG NAG NAG NAG NAG NAG 1.73913
10 3PP0 03Q 1.77515
11 1XF1 CIT 1.83299
12 1MUU SUC 1.83486
13 4TWP AXI 1.84502
14 1SDW IYT 1.91083
15 3NZ1 3NY 1.91571
16 4HKP 16B 1.92308
17 1T7Q 152 2.03666
18 1T7Q COA 2.03666
19 1VA6 P2S 2.03666
20 5L6G XYP 2.03666
21 5W75 SUC 2.04082
22 1EYE PMM 2.14286
23 3Q8G PEE 2.1875
24 2RCU BUJ 2.24033
25 1OPK P16 2.24033
26 1OFZ FUC 2.24359
27 5YJS SAL 2.30769
28 2Z3U CRR 2.35294
29 5J75 6GQ 2.44399
30 4QDF 30Q 2.5641
31 3EKK GS2 2.60586
32 1DQX BMP 2.62172
33 5KD6 6C7 2.6253
34 1VJY 460 2.64026
35 1I82 BGC BGC 2.6455
36 5YK1 ANP 2.65487
37 5AHN IMP 2.65849
38 5FYR INS 2.68456
39 5BVE 4VG 2.77008
40 2X32 OTP 2.7933
41 1A5Z FBP 2.82132
42 5LUN OGA 2.84091
43 5JKG 6LF 2.89389
44 3PE2 E1B 2.96736
45 1WPY BTN 2.97872
46 5Y72 DST 2.98507
47 4KBA 1QM 3.02115
48 5W4W 9WG 3.02115
49 5L2R MLA 3.05499
50 3VKX T3 3.06513
51 3G5N PB2 3.15126
52 5V7I GLY 3.15126
53 4ZTD ALA GLY ALA GLY ALA 3.16206
54 4R3U 3HC 3.16456
55 4R3U 3KK 3.16456
56 5F6U 5VK 3.18471
57 6C92 EGV 3.19149
58 2R5V HHH 3.36134
59 3O2K DST 3.37553
60 1DJX I3P 3.46232
61 3EXS 5RP 3.61991
62 2HJ4 PNZ 3.7037
63 1BC5 ACE ASN TRP GLU THR PHE 3.71747
64 1SLT NDG GAL 3.73134
65 1C3X 8IG 3.7594
66 1UYY BGC BGC 3.81679
67 5JSP DQY 3.9801
68 3ZGJ RMN 4.04313
69 4Z87 GDP 4.07332
70 1W8S FBP 4.18251
71 4DDS 0J7 4.18251
72 5KJW 53C 4.21546
73 2G30 ALA ALA PHE 4.26357
74 4WOE ADP 4.27699
75 2QHV OC9 4.28571
76 2XMY CDK 4.36242
77 1X1Z BMP 4.36508
78 4YRI 4JH 4.38596
79 4D4U FUC NDG GAL FUC 4.44444
80 4D52 GIV 4.44444
81 4D52 GXL 4.44444
82 4NZF ARB 4.46429
83 3VRY B43 4.62555
84 4RW3 IPD 4.63576
85 2FKA BEF 4.65116
86 3FGZ BEF 4.6875
87 2YKL NLD 4.71698
88 1RJW ETF 4.71976
89 5OQW A4E 4.72441
90 4URS C2E 4.78723
91 1LOR BMP 4.82456
92 5V3D FCN 4.82759
93 4R78 AMP 4.85437
94 3SAO DBH 5
95 5HZX 2GE 5.11364
96 4CCK OGA 5.13919
97 6FA4 D1W 5.20231
98 5OCG 9R5 5.29101
99 5X7Q ACR 5.29532
100 4RD0 GDP 5.54217
101 5VX9 FUC GAL NAG GAL BGC 5.59006
102 1REQ DCA 5.70265
103 4JEJ 1GP 5.7377
104 1NKI PPF 5.92593
105 5H2U 1N1 5.99251
106 2P7Q GG6 6.01504
107 2W5P CL8 6.04027
108 5EJL C2E 6.04839
109 3WG3 A2G GAL NAG FUC 6.17978
110 1IGJ DGX 6.42202
111 6GNO XDI 6.66667
112 3T4L ZEA 6.66667
113 4H6B 10Y 6.66667
114 4H6B 10X 6.66667
115 5ZHO A2G GLA FUC 6.79012
116 3M3E GAL A2G NPO 6.8323
117 3RF4 FUN 6.89655
118 1SWG BTN 7.03125
119 4OIT MAN 7.07965
120 5T9C G3P 7.08955
121 3GLC R5P 7.11864
122 3CF6 SP1 7.18563
123 5V1B 8UY 7.5
124 5YRV 5AD 7.5
125 1Y0G 8PP 7.8534
126 5LNE A2G GAL 7.92683
127 1VKF CIT 7.97872
128 2GQS C2R 8.01688
129 2XG5 EC5 8.09249
130 2XG5 EC2 8.09249
131 3QSB 743 8.19672
132 2YNE NHW 8.33333
133 2YNE YNE 8.33333
134 1H8S AIC 8.73016
135 4RYV ZEA 9.03226
136 5G48 1FL 9.09091
137 4QCK ASD 9.32642
138 5CPR 539 9.32836
139 1F9V ADP 9.51009
140 4FHD EEM 9.5723
141 4FHD 0TT 9.5723
142 5JDA SIN 9.7493
143 5LXT GTP 9.79021
144 3QH2 3NM 9.95475
145 1I06 TZL 10
146 4ZJS 4P0 10
147 4FE2 AIR 10.1961
148 1C5C TK4 10.2326
149 4A7W GTP 10.4167
150 3H22 B53 10.4377
151 3G08 FEE 11.1111
152 2TPS TPS 11.4537
153 1Y7P RIP 11.6592
154 3H0L ADP 12.766
155 3ZXE PGZ 13.5338
156 2XIQ MLC 14.053
157 4XIZ LPP 14.2857
158 1MEX RAC 15.3488
159 4O9S 2RY 17.2093
160 5DYO FLU 17.4528
161 2BOS GLA GAL 19.1176
162 2BOS GLA GAL GLC 19.1176
163 2GJ5 VD3 19.1358
164 5WL1 CUY 20.202
165 5WL1 D3D 20.202
166 5U98 1KX 20.202
167 4NAE 1GP 21.7778
168 4M1U A2G MBG 31.4286
Pocket No.: 2; Query (leader) PDB : 2GVJ; Ligand: DGB; Similar sites found with APoc: 21
This union binding pocket(no: 2) in the query (biounit: 2gvj.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4RF7 ARG 1.42566
2 2VVM PRO 1.83299
3 4FMS BDP 2.01511
4 2VQ5 HBA 2.48756
5 4EE7 PIS 2.63158
6 6C1S EFV 2.64766
7 5LUN ARG 2.84091
8 3HPY MCT 2.91262
9 1V6A TRE 3.31325
10 1W6P NDG GAL 3.73134
11 4IF4 BEF 3.84615
12 4L9Z COA 5.30973
13 3DLG GWE 5.45455
14 1ERB ETR 5.46448
15 3EW2 BTN 5.92593
16 1CLU DBG 6.0241
17 5XVG 8FX 7.16724
18 4RPM HXC 7.33198
19 5XQW 8EU 8.29493
20 1WUB OTP 8.42697
21 3JQ3 ADP 12.2951
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