Receptor
PDB id Resolution Class Description Source Keywords
7JDW 2.37 Å EC: 2.1.4.1 CRYSTAL STRUCTURE OF HUMAN L-ARGININE:GLYCINE AMIDINOTRANSFE COMPLEX WITH DELTA-AMINO VALERIC ACID HOMO SAPIENS CREATINE BIOSYNTHESIS CATALYTIC TRIAD REACTION MECHANISM FOLD FIVEFOLD PSEUDOSYMMETRY TRANSFERASE
Ref.: THE LIGAND-INDUCED STRUCTURAL CHANGES OF HUMAN L-ARGININE:GLYCINE AMIDINOTRANSFERASE. A MUTATIONAL CRYSTALLOGRAPHIC STUDY. J.BIOL.CHEM. V. 274 3026 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DAV A:500;
Valid;
none;
submit data
118.154 C5 H12 N O2 C(CC[...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3JDW 2.4 Å EC: 2.1.4.1 CRYSTAL STRUCTURE AND MECHANISM OF L-ARGININE: GLYCINE AMIDINOTRANSFERASE: A MITOCHONDRIAL ENZYME INVOLVED IN CREAB IOSYNTHESIS HOMO SAPIENS TRANSFERASE CREATINE BIOSYNTHESIS CATALYTIC TRIAD REACTIOMECHANISM NOVEL FOLD FIVEFOLD PSEUDOSYMMETRY
Ref.: CRYSTAL STRUCTURE AND MECHANISM OF HUMAN L-ARGININE AMIDINOTRANSFERASE: A MITOCHONDRIAL ENZYME INVOLVED CREATINE BIOSYNTHESIS. EMBO J. V. 16 3373 1997
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1JDX - NVA C5 H11 N O2 CCC[C@@H](....
2 9JDW - ABA C4 H9 N O2 CC[C@@H](C....
3 8JDW - ALA C3 H7 N O2 C[C@@H](C(....
4 6JDW - ABU C4 H9 N O2 C(CC(=O)O)....
5 4JDW - ARG C6 H15 N4 O2 C(C[C@@H](....
6 7JDW - DAV C5 H12 N O2 C(CC[NH3+]....
7 3JDW Ki = 253 uM ORN C5 H12 N2 O2 C(C[C@@H](....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1JDX - NVA C5 H11 N O2 CCC[C@@H](....
2 9JDW - ABA C4 H9 N O2 CC[C@@H](C....
3 8JDW - ALA C3 H7 N O2 C[C@@H](C(....
4 6JDW - ABU C4 H9 N O2 C(CC(=O)O)....
5 4JDW - ARG C6 H15 N4 O2 C(C[C@@H](....
6 7JDW - DAV C5 H12 N O2 C(CC[NH3+]....
7 3JDW Ki = 253 uM ORN C5 H12 N2 O2 C(C[C@@H](....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1JDX - NVA C5 H11 N O2 CCC[C@@H](....
2 9JDW - ABA C4 H9 N O2 CC[C@@H](C....
3 8JDW - ALA C3 H7 N O2 C[C@@H](C(....
4 6JDW - ABU C4 H9 N O2 C(CC(=O)O)....
5 4JDW - ARG C6 H15 N4 O2 C(C[C@@H](....
6 7JDW - DAV C5 H12 N O2 C(CC[NH3+]....
7 3JDW Ki = 253 uM ORN C5 H12 N2 O2 C(C[C@@H](....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DAV; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 DAV 1 1
2 SHO 0.5 0.653846
3 ACA 0.448276 0.92
4 011 0.433333 0.884615
5 12H 0.433333 0.607143
6 ABU 0.423077 0.916667
7 8AC 0.419355 0.884615
Similar Ligands (3D)
Ligand no: 1; Ligand: DAV; Similar ligands found: 294
No: Ligand Similarity coefficient
1 6NA 0.9710
2 HTX 0.9698
3 GUA 0.9668
4 FUM 0.9618
5 DQY 0.9604
6 SIN 0.9590
7 VKC 0.9578
8 3OM 0.9573
9 GLU 0.9542
10 HSM 0.9537
11 LEA 0.9508
12 ORN 0.9507
13 OKG 0.9502
14 HCS 0.9500
15 SSN 0.9489
16 HX2 0.9480
17 URP 0.9465
18 MET 0.9461
19 3SS 0.9432
20 69O 0.9430
21 5XA 0.9427
22 0VT 0.9425
23 LMR 0.9422
24 A8C 0.9421
25 AG2 0.9419
26 URO 0.9411
27 9X7 0.9411
28 BUB 0.9404
29 YIV 0.9396
30 4MV 0.9393
31 GLY GLY 0.9381
32 49F 0.9380
33 PG3 0.9376
34 O8Y 0.9374
35 HPN 0.9373
36 3OL 0.9369
37 PUT 0.9368
38 HE4 0.9352
39 PG0 0.9352
40 2CO 0.9339
41 16D 0.9338
42 NLE 0.9332
43 BHH 0.9328
44 SHF 0.9324
45 HSE 0.9319
46 LEU 0.9319
47 HP6 0.9318
48 N6C 0.9313
49 FBJ 0.9313
50 AKG 0.9300
51 MLT 0.9295
52 KQY 0.9288
53 HDA 0.9286
54 HE2 0.9284
55 OCT 0.9275
56 1SP 0.9274
57 OEG 0.9273
58 S2G 0.9270
59 H95 0.9263
60 OK7 0.9262
61 NVA 0.9262
62 GLN 0.9258
63 DGN 0.9258
64 ASP 0.9256
65 4SD 0.9252
66 SHV 0.9244
67 OAA 0.9235
68 650 0.9233
69 266 0.9227
70 PE9 0.9205
71 NMG 0.9204
72 OGA 0.9201
73 S8V 0.9197
74 13P 0.9196
75 KMT 0.9195
76 IHG 0.9191
77 LYS 0.9189
78 PGA 0.9182
79 PEA 0.9181
80 2HG 0.9177
81 ONH 0.9174
82 DGL 0.9169
83 1KA 0.9168
84 RBL 0.9167
85 JYD 0.9159
86 CXF 0.9155
87 1SH 0.9153
88 UGC 0.9152
89 BHL 0.9150
90 BHL BHL 0.9150
91 EOU 0.9149
92 TEO 0.9146
93 COI 0.9141
94 GGL 0.9141
95 HSO 0.9139
96 BXO 0.9137
97 ZBT 0.9136
98 ONL 0.9134
99 9YL 0.9134
100 HY1 0.9129
101 PEL 0.9112
102 THE 0.9111
103 7CL 0.9111
104 XUL 0.9105
105 DE5 0.9104
106 SD4 0.9104
107 MHN 0.9103
108 HYA 0.9102
109 ASN 0.9095
110 GJZ 0.9095
111 X1S 0.9095
112 KMH 0.9095
113 PHB 0.9092
114 MED 0.9087
115 CEE 0.9082
116 LNO 0.9075
117 5BR 0.9075
118 GPJ 0.9074
119 GLY ALA 0.9074
120 NF3 0.9072
121 2IT 0.9072
122 OPE 0.9063
123 1DU 0.9062
124 CCE 0.9061
125 BNF 0.9060
126 PHU 0.9060
127 GPF 0.9058
128 G3P 0.9057
129 XRG 0.9056
130 264 0.9053
131 MSE 0.9052
132 FW5 0.9052
133 PGH 0.9050
134 268 0.9048
135 SSB 0.9048
136 XBT 0.9046
137 N4B 0.9041
138 IXW 0.9040
139 3S5 0.9039
140 GOJ 0.9038
141 271 0.9032
142 SEP 0.9032
143 9ON 0.9030
144 PRA 0.9030
145 40E 0.9030
146 AML 0.9029
147 MLZ 0.9028
148 FAN 0.9028
149 CSS 0.9027
150 NYL 0.9025
151 3HG 0.9024
152 FQI 0.9024
153 ETX 0.9021
154 NM3 0.9016
155 98J 0.9015
156 XLS 0.9012
157 TZL 0.9012
158 4HA 0.9012
159 XYL 0.9011
160 AT3 0.9010
161 YRL 0.9010
162 258 0.9006
163 9J3 0.9006
164 SGL 0.9004
165 4FA 0.9001
166 IP8 0.8999
167 GP9 0.8997
168 NBN 0.8997
169 MUC 0.8994
170 DAS 0.8992
171 54D 0.8992
172 7BC 0.8990
173 CCD 0.8990
174 MEV 0.8989
175 BHO 0.8988
176 SKJ 0.8987
177 LLQ 0.8985
178 1SA 0.8984
179 NTU 0.8983
180 NIZ 0.8983
181 2EH 0.8981
182 LTL 0.8979
183 XAP 0.8977
184 HIS 0.8975
185 CHH 0.8974
186 3PP 0.8974
187 ISZ 0.8974
188 7WG 0.8973
189 LT1 0.8970
190 1GP 0.8964
191 6JN 0.8955
192 MHO 0.8954
193 HBD 0.8953
194 VAH 0.8950
195 G3H 0.8950
196 MEQ 0.8947
197 CFI 0.8944
198 2RH 0.8933
199 PPR 0.8927
200 RTK 0.8925
201 SPV 0.8925
202 TPA 0.8921
203 A20 0.8921
204 CYX 0.8914
205 1Y6 0.8910
206 NM2 0.8908
207 9X6 0.8907
208 PO6 0.8907
209 TIU 0.8905
210 FEH 0.8905
211 RB0 0.8902
212 4LR 0.8902
213 PEP 0.8901
214 6XA 0.8900
215 K34 0.8898
216 AE3 0.8897
217 JZ7 0.8896
218 TCA 0.8895
219 LYN 0.8882
220 NLP 0.8878
221 I1E 0.8866
222 K6V 0.8859
223 AEF 0.8856
224 NSD 0.8851
225 Q9Z 0.8847
226 5FX 0.8845
227 717 0.8844
228 AL0 0.8843
229 0L1 0.8836
230 7C3 0.8835
231 14J 0.8834
232 DLY 0.8834
233 HL5 0.8831
234 CCU 0.8831
235 MPJ 0.8827
236 PKU 0.8814
237 129 0.8813
238 RB5 0.8813
239 3SL 0.8811
240 OC9 0.8805
241 DYA 0.8801
242 ACH 0.8799
243 M4T 0.8799
244 FK8 0.8797
245 TYL 0.8792
246 3YP 0.8790
247 8EW 0.8786
248 R9M 0.8783
249 SME 0.8782
250 I4B 0.8775
251 DZA 0.8761
252 XIZ 0.8753
253 PC 0.8753
254 AHN 0.8746
255 PHE 0.8743
256 3PG 0.8740
257 152 0.8733
258 J9N 0.8730
259 1CO 0.8724
260 PSE 0.8717
261 RNS 0.8716
262 7OD 0.8713
263 4WL 0.8710
264 DHI 0.8707
265 4P5 0.8688
266 R67 0.8685
267 RNT 0.8680
268 PNZ 0.8678
269 ITN 0.8677
270 B40 0.8668
271 DIR 0.8668
272 HL4 0.8654
273 PZI 0.8652
274 TIH 0.8646
275 HGA 0.8641
276 MPH 0.8638
277 LUQ 0.8632
278 O45 0.8628
279 OCA 0.8618
280 3LR 0.8615
281 MAH 0.8611
282 DPJ 0.8602
283 NSB 0.8602
284 MZT 0.8598
285 OSE 0.8596
286 NMH 0.8592
287 DHM 0.8591
288 B3M 0.8582
289 2FT 0.8581
290 CXP 0.8571
291 4ZA 0.8567
292 CUW 0.8552
293 FOM 0.8551
294 OOG 0.8539
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3JDW; Ligand: ORN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3jdw.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3JDW; Ligand: ORN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3jdw.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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