Receptor
PDB id Resolution Class Description Source Keywords
4A8T 1.59 Å EC: 2.1.3.6 CRYSTAL STRUCTURE OF PUTRESCINE TRANSCARBAMYLASE FROM ENTEROCOCCUS FAECALIS LACKING ITS C-TERMINAL HELIX, WITH B OUND N5-(PHOSPHONOACETYL)-L-ORNITHINE ENTEROCOCCUS FAECALIS TRANSFERASE TRABNSFERASE PALO DELTA-N-(PHOSPHONOACETYL)-L-ORNITHINE AGMATINE DEIMINASE ROUTE AGMATINE CATABOLISM AFERMENTATION ORNITHINE ORNITHINE CARBAMOYLTRANSFERASE ARDEIMINASE PHOSPHONOACETYLORNITHINE
Ref.: NEW INSIGHT INTO THE TRANSCARBAMYLASE FAMILY: THE S OF PUTRESCINE TRANSCARBAMYLASE, A KEY CATALYST FOR FERMENTATIVE UTILIZATION OF AGMATINE PLOS ONE V. 7 31528 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI A:1319;
Part of Protein;
none;
submit data
58.693 Ni [Ni+2...
PAO A:1318;
Valid;
none;
submit data
254.178 C7 H15 N2 O6 P C(C[C...
PGE A:1320;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4A8T 1.59 Å EC: 2.1.3.6 CRYSTAL STRUCTURE OF PUTRESCINE TRANSCARBAMYLASE FROM ENTEROCOCCUS FAECALIS LACKING ITS C-TERMINAL HELIX, WITH B OUND N5-(PHOSPHONOACETYL)-L-ORNITHINE ENTEROCOCCUS FAECALIS TRANSFERASE TRABNSFERASE PALO DELTA-N-(PHOSPHONOACETYL)-L-ORNITHINE AGMATINE DEIMINASE ROUTE AGMATINE CATABOLISM AFERMENTATION ORNITHINE ORNITHINE CARBAMOYLTRANSFERASE ARDEIMINASE PHOSPHONOACETYLORNITHINE
Ref.: NEW INSIGHT INTO THE TRANSCARBAMYLASE FAMILY: THE S OF PUTRESCINE TRANSCARBAMYLASE, A KEY CATALYST FOR FERMENTATIVE UTILIZATION OF AGMATINE PLOS ONE V. 7 31528 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4A8T - PAO C7 H15 N2 O6 P C(C[C@@H](....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4A8H - PUW C6 H15 N2 O4 P C(CCNC(=O)....
2 4A8P - PAO C7 H15 N2 O6 P C(C[C@@H](....
3 4A8T - PAO C7 H15 N2 O6 P C(C[C@@H](....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4A8H - PUW C6 H15 N2 O4 P C(CCNC(=O)....
2 4A8P - PAO C7 H15 N2 O6 P C(C[C@@H](....
3 4A8T - PAO C7 H15 N2 O6 P C(C[C@@H](....
4 2I6U - NVA C5 H11 N O2 CCC[C@@H](....
5 1DUV Kd = 1.6 pM PSQ C5 H15 N4 O6 P S C(C[C@@H](....
6 1OTH - PAO C7 H15 N2 O6 P C(C[C@@H](....
7 1EP9 - CP C H4 N O5 P C(=O)(N)OP....
8 1C9Y - NVA C5 H11 N O2 CCC[C@@H](....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PAO; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 PAO 1 1
2 CIR 0.571429 0.615385
3 PA9 0.56 0.942308
4 RPI 0.54 0.8
5 PUW 0.511111 0.92
6 5OY 0.488372 0.74
7 2JJ 0.488372 0.74
8 EOP 0.475 0.843137
9 PSQ 0.471698 0.714286
10 2YH 0.470588 0.627451
11 2YJ 0.45283 0.634615
12 NRG 0.45283 0.634921
13 AS1 0.428571 0.648148
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4A8T; Ligand: PAO; Similar sites found: 255
This union binding pocket(no: 1) in the query (biounit: 4a8t.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BTN I3P 0.00271 0.53023 None
2 1NU4 MLA 0.02318 0.42073 None
3 1W31 SHO 0.0000003908 0.45062 1.17994
4 4IEN COA 0.001047 0.41073 1.22699
5 1AL8 FMN 0.00001059 0.42401 1.47493
6 3CIF G3H 0.01527 0.40922 1.47493
7 4N02 FNR 0.000003211 0.40537 1.47493
8 4PTZ FMN 0.01165 0.41552 1.57068
9 3DGB MUC 0.000000002202 0.45437 1.76991
10 1PEA ACM 0.03324 0.43671 1.76991
11 4M51 BEZ 0.04325 0.43043 1.76991
12 1XP8 AGS 0.00007672 0.41587 1.76991
13 1Q3Q ANP 0.000001081 0.41586 1.76991
14 1K6M AGS 0.01078 0.40467 1.76991
15 1FX8 BOG 0.00293 0.43986 1.77936
16 3LTW HLZ 0.01689 0.44123 1.78571
17 2D2I NAP 0.008586 0.40283 1.84211
18 4TMK T5A 0.0000006153 0.45672 1.87793
19 2W24 LYS 0.003291 0.40659 2
20 3V91 UPG 0.0001376 0.40289 2.06186
21 2ZWS PLM 0.01357 0.48111 2.0649
22 1Y42 TYR 0.03411 0.41684 2.0649
23 3OCZ SRA 0.0199 0.40603 2.0649
24 3VM7 GLC 0.0237 0.40342 2.0649
25 1E5F PLP 0.03229 0.40037 2.0649
26 2ORV 4TA 0.007178 0.40559 2.13675
27 1BDB NAD 0.000001158 0.42741 2.16606
28 3P7I P7I 0.02959 0.41982 2.18069
29 1DRV A3D 0.0001727 0.40056 2.1978
30 4BPM GSH 0.006388 0.40469 2.24719
31 3PHQ KDO 0.001467 0.5529 2.30415
32 2PP3 LGT 0.0003515 0.44324 2.35988
33 4QCK ASD 0.001478 0.42678 2.35988
34 4KCF AKM 0.000001981 0.40659 2.35988
35 3IT7 TLA 0.02084 0.40326 2.35988
36 1CKM GTP 0.02103 0.42269 2.42424
37 2BJF DXC 0.00002598 0.43565 2.43161
38 1EYE PMM 0.01013 0.42897 2.5
39 1MXI SAH 0.009774 0.41531 2.5
40 2ZO9 MLI 0.0008906 0.47775 2.55474
41 4DN8 BMA 0.0008423 0.50699 2.5641
42 2WL9 MBD 0.00008259 0.47431 2.62295
43 1E4I NFG 0.000001872 0.52218 2.65487
44 4G1V FAD 0.00000003728 0.47455 2.65487
45 1BGV GLU 0.0000397 0.4393 2.65487
46 2YP9 SIA CMO 0.005472 0.4307 2.65487
47 4PB2 5UD 0.007187 0.42061 2.65487
48 1Q11 TYE 0.03921 0.41392 2.65487
49 4DYO SD4 0.03409 0.4129 2.65487
50 2GGH NLQ 0.00001434 0.46131 2.66667
51 1I0Z NAI 0.003928 0.40161 2.7027
52 2WLT ASP 0.001537 0.4174 2.71084
53 2Q1A 2KT 0.00004024 0.49449 2.73038
54 1KW6 BPY 0.00000003265 0.44947 2.73973
55 3CH5 GDP 0.0008984 0.41401 2.77778
56 1FW1 GSH 0.02325 0.40964 2.77778
57 2P2V CSF 0.00005887 0.40705 2.77778
58 1ZK4 AC0 0.00002431 0.40561 2.78884
59 1ZK4 NAP 0.00002431 0.40561 2.78884
60 2NCD ADP 0.01576 0.43765 2.94985
61 1O9U ADZ 0.04653 0.43443 2.94985
62 2C9O ADP 0.0002383 0.43439 2.94985
63 2Z9V PXM 0.017 0.43135 2.94985
64 1PJ6 FOL 0.000032 0.4279 2.94985
65 4IVG ANP 0.000001629 0.41052 2.94985
66 2HK1 FUD 0.01758 0.4022 2.94985
67 2O2C G6Q 0.03115 0.40103 2.94985
68 4HE2 AMP 0.00009816 0.44953 2.95858
69 2PFY PCA 0.01168 0.41255 2.99003
70 1QO0 BMD 0.02 0.4375 3.06122
71 1XX4 BAM 0.005351 0.45791 3.06513
72 1X1T NAD 0.00001859 0.40335 3.07692
73 2C2A ADP 0.01998 0.40596 3.10078
74 1F3L SAH 0.01277 0.40193 3.11526
75 1YOA FAD 0.009331 0.407 3.14465
76 5D6C 57S 0.02444 0.45378 3.18182
77 2IYG FMN 0.04355 0.40101 3.22581
78 2P8B NSK 0.0000000005885 0.52102 3.24484
79 1NVU GTP 0.0000002168 0.42956 3.24484
80 3O2K QRP 0.01511 0.42523 3.24484
81 3K37 BCZ 0.000002747 0.42333 3.24484
82 2Q09 DI6 0.02268 0.42117 3.24484
83 1NVV GNP 0.000006511 0.41886 3.24484
84 4C6F DOR 0.02162 0.41819 3.24484
85 4C6F NCD 0.02162 0.41819 3.24484
86 3A1I UNU 0.0317 0.41065 3.24484
87 1HV9 UD1 0.002717 0.40182 3.24484
88 1FIQ FAD 0.02153 0.4011 3.24484
89 1RZM E4P 0.02262 0.44006 3.25444
90 1RZM PEP 0.03417 0.41681 3.25444
91 3QVL 5HY 0.00000001761 0.44721 3.26531
92 1DXY NAD 0.000000612 0.44634 3.3033
93 1YRX FMN 0.01491 0.41445 3.30579
94 1FWY UD1 0.0005448 0.42333 3.32326
95 2HNK SAH 0.009358 0.41289 3.34728
96 3NFZ 3NF 0.01054 0.4282 3.36391
97 1WVC CTP 0.00000005284 0.46371 3.4749
98 3DER ALA LYS 0.004745 0.42104 3.53982
99 2IZ1 ATR 0.04623 0.41888 3.53982
100 2NVK NAP 0.04212 0.41241 3.53982
101 1Y0L HAN 0.001697 0.52515 3.7037
102 3OIG NAD 0.000006015 0.40444 3.7594
103 3NOJ PYR 0.0003556 0.51458 3.78151
104 1MZV AMP 0.02762 0.41337 3.82979
105 1GJW GLC 0.005908 0.4706 3.83481
106 4QN6 LNV 0.00003405 0.44413 3.83481
107 5T63 ALA ALA ALA ALA 0.001342 0.43819 3.83481
108 4Q3S X7A 0.0009618 0.42853 3.83481
109 1E4E PHY 0.01764 0.41139 3.83481
110 1G6O ADP 0.00000008362 0.43636 3.93939
111 2E1A MSE 0.01396 0.43097 4
112 1A8S PPI 0.005523 0.44267 4.0293
113 2EB5 OXL 0.007955 0.4578 4.11985
114 4MOB ADP 0.002108 0.4477 4.12979
115 1K27 MTM 0.0001331 0.44218 4.12979
116 4RJK PYR 0.0356 0.43508 4.12979
117 3WAS BGC BMA 0.001037 0.41471 4.12979
118 1I2B USQ 0.00008481 0.41385 4.12979
119 1I2B UPG 0.00008481 0.41385 4.12979
120 1I2B NAD 0.00008481 0.41385 4.12979
121 3AIQ HBO 0.00009399 0.41368 4.12979
122 4RJK TPP 0.00468 0.4041 4.12979
123 1Y75 NAG 0.02526 0.41899 4.23729
124 2RDT 2RD 0.000007702 0.40752 4.42478
125 3RO7 TDR 0.0000007937 0.44616 4.5283
126 1ECM TSA 0.002248 0.4676 4.58716
127 3IPQ 965 0.0008572 0.42279 4.59364
128 1OFH ADP 0.0000005262 0.42376 4.5977
129 3NGU ADP 0.0005148 0.48022 4.63576
130 1FNZ A2G 0.001002 0.44288 4.64135
131 1VQ2 DDN 0.00000001247 0.45752 4.66321
132 3VGL BGC 0.00006689 0.46184 4.71976
133 3VGL ANP 0.0001048 0.43043 4.71976
134 1XMV ADP 0.00000023 0.42211 4.71976
135 1B63 ANP 0.01005 0.4058 4.8048
136 1ZJ6 G3D 0.02458 0.41203 4.81283
137 1EDO NAP 0.000002424 0.41921 4.91803
138 3D2Y AH0 ALA FGA LYS 0.003251 0.43427 4.98084
139 2R7K ACP 0.00000009457 0.46591 5.01475
140 2R7K AMZ 0.00000009457 0.46591 5.01475
141 1ME8 RVP 0.0000003085 0.44438 5.01475
142 4L7I SAM 0.02767 0.40016 5.01475
143 1C1L GAL BGC 0.01821 0.44501 5.10949
144 1QDS PGA 0.0317 0.41065 5.17928
145 1SS4 GSH 0.01989 0.47832 5.22876
146 1ONX ASP 0.00001052 0.49672 5.30973
147 1YBQ BDH 0.00003362 0.45054 5.30973
148 1Y9Q MED 0.02055 0.4369 5.30973
149 2RHW C0E 0.0000004291 0.42796 5.30973
150 2F2U M77 0.01685 0.42309 5.30973
151 1TFZ 869 0.01059 0.4108 5.30973
152 2NLI LAC 0.000006927 0.4034 5.30973
153 3WQT ANP 0.008689 0.40306 5.30973
154 3DUR KDO 0.008817 0.45004 5.35714
155 2ET1 GLV 0.00000003901 0.52221 5.47264
156 3TI8 LNV 0.0000007141 0.48366 5.60472
157 4GZP G39 0.000001815 0.47269 5.60472
158 1SAZ ACP 0.000003131 0.42218 5.60472
159 1G41 ADP 0.0000001587 0.45318 5.85586
160 2GN2 C5P 0.0004145 0.47427 5.8997
161 4KCT FDP 0.01096 0.42746 5.8997
162 4KCT PYR 0.02067 0.42305 5.8997
163 3S9K CIT 0.002107 0.54109 5.9322
164 2JFV FLC 0.001382 0.49615 6.18557
165 2OFE NAG 0.008486 0.45638 6.33803
166 1XE7 GUN 0.02406 0.45073 6.40394
167 4M5P MLA 0.002869 0.51185 6.48968
168 1TV5 ORO 0.0003032 0.48223 6.48968
169 1TV5 A26 0.0002776 0.46349 6.48968
170 1JQN DCO 0.00009787 0.44311 6.48968
171 3NKT 1HN 0.001014 0.42929 6.48968
172 3TFC PEP 0.02704 0.42169 6.48968
173 1TV5 N8E 0.007976 0.41882 6.48968
174 1TV5 FMN 0.000176 0.41394 6.48968
175 3UXL CFI 0.00001924 0.41332 6.48968
176 1VKO NAD 0.0000009366 0.41017 6.48968
177 2YKX AKG 0.02067 0.40452 6.48968
178 1SAY PYR 0.000000002277 0.51506 6.6482
179 3KMT SAH 0.0192 0.41321 6.72269
180 5DS8 GLY 5CT GLY ALA 0.001188 0.51507 6.75676
181 5DRN 5CT 0.00007427 0.59766 6.94444
182 4OB6 S2T 0.001073 0.46198 7.07965
183 2Q28 ADP 0.004928 0.42369 7.07965
184 1N9L FMN 0.009275 0.41621 7.33945
185 3DG6 MUC 0.009311 0.42667 7.35695
186 1V8K ANP 0.0001324 0.44545 7.37463
187 4K30 NLG 0.04106 0.40552 7.5
188 1A5Z OXM 0.0003578 0.54316 7.52351
189 1A5Z FBP 0.0001367 0.48389 7.52351
190 1A5Z NAD 0.00007682 0.40885 7.52351
191 4F8L GAL 0.006943 0.4989 7.58621
192 2WA4 069 0.01039 0.42849 7.66962
193 2ZJ5 ADP 0.02865 0.42484 7.66962
194 2ZPT A3P 0.02211 0.41527 7.66962
195 3RF4 FUN 0.005602 0.45431 7.75862
196 3WSJ MK1 0.00008557 0.40775 7.75862
197 4F4S EFO 0.01038 0.44157 7.89474
198 1U5R ATP 0.03295 0.4 7.9646
199 1Z48 FMN 0.004844 0.43479 7.98817
200 1Z41 FMN 0.009071 0.42345 7.98817
201 2PN6 GLN 0.00000597 0.41319 8
202 3F81 STT 0.01672 0.45966 8.19672
203 2FR6 URI 0.001342 0.44948 8.21918
204 2FR6 CTN 0.008908 0.41691 8.21918
205 3O9P MHI 0.00000001446 0.44958 8.25959
206 4AZT LY2 0.01499 0.40148 8.25959
207 1G8S MET 0.01699 0.44109 8.26087
208 1RSD PSB 0.000003966 0.45919 8.26446
209 1UGX GAL MGC 0.0001998 0.44633 8.27068
210 1EB9 HBA 0.01289 0.42438 8.39695
211 1VCO GLN 0.0001397 0.45855 8.55457
212 3R51 MMA 0.0309 0.44457 8.75
213 1GXU 2HP 0.00000654 0.52365 8.79121
214 3MMR ABH 0.0000001219 0.43286 8.84956
215 1EJE FMN 0.01091 0.41341 8.85417
216 3VOZ 04A 0.0007478 0.46389 8.88889
217 1MVQ MMA 0.00009932 0.44937 8.8983
218 4Q0A 4OA 0.01355 0.40967 8.9404
219 1SJW NGV 0.000003689 0.47123 9.02778
220 3K9W 4PS 0.000004784 0.42948 9.09091
221 3K9W ADE 0.000004784 0.42948 9.09091
222 4WVH ASP HIS ASP ALA HIS ALA 0.03579 0.41191 9.14454
223 2GJ3 FAD 0.00000001192 0.47126 9.16667
224 1UF5 CDT 0.04641 0.40308 9.24092
225 1FRW GTP 0.0000001544 0.40614 9.27835
226 3QV9 QV7 0.00606 0.45802 9.43953
227 2XDQ MGX 0.04118 0.43746 9.73451
228 3ZPG 5GP 0.02387 0.45093 10.0295
229 1EXB NDP 0.00001483 0.4053 10.241
230 1WKL ATP 0.00000006619 0.47085 10.9489
231 1WKL ADP 0.00000174 0.46634 10.9489
232 3FPZ AHZ 0.00002834 0.40425 11.3497
233 3CF6 SP1 0.03151 0.40082 11.3772
234 2XD9 XD9 0.000097 0.41703 11.976
235 2FH5 GTP 0.00008824 0.41678 12.1495
236 1F1V DHY 0.01586 0.40441 12.3839
237 4PNO U5P 0.00000002567 0.66316 12.5
238 1J2Z SOG 0.009675 0.42052 12.5926
239 3UC5 ATP 0.0000000903 0.44945 12.7389
240 2QLX RM4 0.02161 0.4411 12.963
241 2WMO GTP 0.03022 0.40473 13.1579
242 3QDY CBS 0.01973 0.44319 13.2867
243 1T26 GBD 0.00001689 0.41713 13.9752
244 1T26 NAI 0.00001689 0.41713 13.9752
245 3KJQ B94 0.01823 0.41775 18.9474
246 4CCO OGA 0.002353 0.47219 20
247 1GR0 NAD 0.000001907 0.42484 20.944
248 3KPE TM3 0.0002322 0.53518 23.0769
249 3F8C HT1 0.0438 0.41567 28.5714
250 3R7F CP 0.00000002611 0.70973 42.4342
251 3L02 SN0 0.00000000001097 0.66036 43.3628
252 3L02 CP 0.000000002262 0.64945 43.3628
253 1EKX PAL 0.000000002741 0.64034 43.4084
254 1D09 PAL 0.0000001704 0.467 43.5484
255 1ML4 PAL 0.000000002213 0.64311 47.4026
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