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Receptor
PDB id Resolution Class Description Source Keywords
1K97 2 Å EC: 6.3.4.5 CRYSTAL STRUCTURE OF E. COLI ARGININOSUCCINATE SYNTHETASE IN WITH ASPARTATE AND CITRULLINE ESCHERICHIA COLI N-TYPE ATP PYROPHOSPHATASE LIGASE
Ref.: THE 1.6 A CRYSTAL STRUCTURE OF E. COLI ARGININOSUCC SYNTHETASE SUGGESTS A CONFORMATIONAL CHANGE DURING CATALYSIS. STRUCTURE V. 9 1153 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASP A:501;
Valid;
none;
submit data
133.103 C4 H7 N O4 C([C@...
CIR A:502;
Valid;
none;
submit data
175.186 C6 H13 N3 O3 C(C[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1K97 2 Å EC: 6.3.4.5 CRYSTAL STRUCTURE OF E. COLI ARGININOSUCCINATE SYNTHETASE IN WITH ASPARTATE AND CITRULLINE ESCHERICHIA COLI N-TYPE ATP PYROPHOSPHATASE LIGASE
Ref.: THE 1.6 A CRYSTAL STRUCTURE OF E. COLI ARGININOSUCC SYNTHETASE SUGGESTS A CONFORMATIONAL CHANGE DURING CATALYSIS. STRUCTURE V. 9 1153 2001
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1K97 - CIR C6 H13 N3 O3 C(C[C@@H](....
2 1KP2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1KP3 - CIR C6 H13 N3 O3 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 3 families.
1 1K97 - CIR C6 H13 N3 O3 C(C[C@@H](....
2 1KP2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1KP3 - CIR C6 H13 N3 O3 C(C[C@@H](....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1K97 - CIR C6 H13 N3 O3 C(C[C@@H](....
2 1KP2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1KP3 - CIR C6 H13 N3 O3 C(C[C@@H](....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ASP; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 DAS 1 1
2 ASP 1 1
3 ASN 0.636364 0.793103
4 DSN 0.545455 0.714286
5 ABA 0.545455 0.692308
6 2RA 0.545455 0.689655
7 SER 0.545455 0.714286
8 DBB 0.545455 0.692308
9 CYS 0.521739 0.703704
10 C2N 0.521739 0.666667
11 DCY 0.521739 0.703704
12 SD4 0.5 0.648649
13 GGL 0.481481 0.846154
14 DGL 0.481481 0.846154
15 GLU 0.481481 0.846154
16 DAB 0.48 0.612903
17 HSE 0.48 0.758621
18 NVA 0.461538 0.62069
19 HCS 0.461538 0.655172
20 CSO 0.461538 0.6875
21 AS2 0.461538 0.916667
22 LEU 0.461538 0.642857
23 API 0.461538 0.75
24 CSD 0.444444 0.615385
25 CSS 0.444444 0.633333
26 11C 0.433333 0.814815
27 UN1 0.433333 0.814815
28 GLN 0.428571 0.7
29 DGN 0.428571 0.7
30 NPI 0.40625 0.785714
31 NCD 0.4 0.705882
32 ONL 0.4 0.7
Ligand no: 2; Ligand: CIR; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 CIR 1 1
2 ARG 0.735294 0.763158
3 DAR 0.735294 0.763158
4 ILO 0.631579 0.675
5 HAR 0.6 0.681818
6 NMM 0.6 0.725
7 4JK 0.6 0.725
8 VUR 0.6 0.7
9 ONH 0.6 0.619048
10 WT2 0.585366 0.783784
11 3AR 0.571429 0.690476
12 DA2 0.571429 0.617021
13 PAO 0.571429 0.615385
14 2MR 0.55814 0.707317
15 VIO 0.55814 0.627907
16 3KJ 0.55814 0.6
17 2YH 0.55814 0.810811
18 1KJ 0.545455 0.652174
19 JM2 0.545455 0.636364
20 AAR 0.540541 0.675
21 RPI 0.533333 0.627451
22 2YJ 0.533333 0.769231
23 API 0.53125 0.685714
24 LN6 0.521739 0.627907
25 HRG 0.512195 0.763158
26 ALY 0.512195 0.74359
27 JM7 0.510638 0.636364
28 JM8 0.510204 0.622222
29 2KJ 0.5 0.638298
30 AS1 0.5 0.738095
31 D20 0.5 0.652174
32 OLN 0.488372 0.894737
33 ORN 0.485714 0.735294
34 JM4 0.48 0.608696
35 JM6 0.48 0.608696
36 MLZ 0.475 0.634146
37 JM5 0.470588 0.622222
38 DLY 0.459459 0.714286
39 UN1 0.459459 0.638889
40 11C 0.459459 0.638889
41 DHH 0.447368 0.621622
42 LYS 0.447368 0.694444
43 0TF 0.4375 0.769231
44 NPI 0.435897 0.621622
45 2YG 0.428571 0.769231
46 LBY 0.428571 0.688889
47 6CL 0.425 0.666667
48 5CT 0.416667 0.658537
49 HSE 0.411765 0.605263
50 DAB 0.411765 0.666667
51 HCS 0.4 0.611111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1K97; Ligand: ASP; Similar sites found with APoc: 156
This union binding pocket(no: 1) in the query (biounit: 1k97.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 1C4Q GLA GAL BGC None
2 5H9Q TD2 1.29032
3 1RZM PEP 1.47929
4 2PHW MAN MAN 1.5873
5 1Q8P MAN MMA 1.5873
6 2PHR MAN MAN 1.5873
7 2GND MAN MMA 1.5873
8 2PNC CLU 1.60858
9 5D9G GLU ASN LEU TYR PHE GLN 1.62602
10 5Z9S BGC 1.75824
11 1RYD GLC 1.80879
12 4KBA 1QM 1.81269
13 5LNW HG3 1.89873
14 1VCO GLN 1.97802
15 3HYW DCQ 2.09302
16 1VRP ADP 2.09974
17 4NOS ITU 2.10773
18 5OCG 9R5 2.1164
19 4GC1 MAN MAN 2.17391
20 1S5O 152 2.1978
21 5IFK HPA 2.24359
22 3G5S GSH 2.25734
23 4C1K PEP 2.29008
24 1ELI PYC 2.31362
25 1Q19 APC 2.41758
26 1MJH ATP 2.46914
27 1WMA AB3 2.53623
28 5A7Y SAH 2.5641
29 1VMK GUN 2.63736
30 5A2Z GTP 2.63736
31 1P3D ANP 2.63736
32 1GVF PGH 2.7972
33 2Z3U CRR 2.82353
34 3SHZ 5CO 2.88184
35 4NTO 1PW 2.89855
36 3BBH SFG 2.92683
37 1KQP ADJ 2.95203
38 5N0O SAM 3.01508
39 2GWH PCI 3.02013
40 5LNE A2G GAL 3.04878
41 3CBC DBS 3.07692
42 1O0S NAI 3.07692
43 2PZ8 APC 3.16901
44 3QPB URA 3.19149
45 1PDZ PGA 3.22581
46 3KLL MAL 3.2967
47 6MJF SAH 3.36788
48 3ZUY TCH 3.40557
49 1SDW IYT 3.50318
50 5KJW 53C 3.51288
51 3JQ3 ADP 3.55191
52 4IEN GDP 3.68098
53 1XNG ATP 3.73134
54 2YKL NLD 3.73626
55 3SAO DBH 3.75
56 3AIA SAM 3.79147
57 5OF1 SAL 3.80952
58 5XQW 8EU 4.14747
59 2C5S AMP 4.35835
60 5O0X FAD 4.46735
61 1A78 TDG 4.47761
62 2YY8 MTA 4.47761
63 1KJ1 MAN 4.58716
64 3JU6 ANP 4.59459
65 1GQY ACP 4.61538
66 3N8K D1X 4.65116
67 3ESS 18N 4.78261
68 5D3X 4IP 4.79042
69 4K55 H6P 4.83871
70 5EHS 5OY 4.85075
71 5EHS 2JJ 4.85075
72 4YRI 4JH 5.05494
73 4RYV ZEA 5.16129
74 5NM7 GLY 5.26316
75 5YSI NCA 5.26316
76 4RF7 ARG 5.27473
77 4JAL SAH 5.38922
78 5CKS GAL 5.41311
79 6EK3 OUL 5.42986
80 1F9V ADP 5.4755
81 5JH2 A2P 5.48387
82 2CHT TSA 5.51181
83 2WSI FAD 5.55556
84 3M3E GAL A2G NPO 5.59006
85 1QKQ MAN 5.6338
86 4Y24 TD2 5.84416
87 5H67 ATP 5.85106
88 1ID0 ANP 5.92105
89 6EMU SAM 6.09137
90 3HGM ATP 6.12245
91 5HWV MBN 6.15385
92 5TWJ SAM 6.17284
93 1LNX URI 6.17284
94 3B9Z CO2 6.18557
95 6B2M COA 6.29371
96 3THR C2F 6.48464
97 3G6K FAD 6.49351
98 3G6K POP 6.49351
99 4WOE ADP 6.59341
100 5NLM IOS 6.81319
101 4TVD BGC 6.81319
102 3FIU AMP 6.82731
103 3FIU POP 6.82731
104 2QS8 MET 6.9378
105 1M2Z BOG 7.00389
106 5DYO FLU 7.07547
107 6BGC BGC 7.23514
108 2R5V HHH 7.28291
109 4Q0A 4OA 7.28477
110 4V2O CLQ 7.31707
111 3KDM TES 7.33945
112 2G30 ALA ALA PHE 7.36434
113 2E5Y ATP 7.5188
114 4MOB ADP 7.53012
115 1GT4 UNA 7.54717
116 5J75 6GQ 7.57576
117 1T57 FMN 7.76699
118 1JGT CMA 7.91209
119 1JGT APC 7.91209
120 1VCE SAH 7.92453
121 1CT9 AMP 7.9566
122 5C1M CLR 8.10811
123 2Z5Y HRM 8.13187
124 3ALN ANP 8.25688
125 1O94 AMP 8.33333
126 3ZF8 GDP 8.52459
127 1XL8 152 8.57143
128 5AHW CMP 8.84354
129 5E5U MLI 9.09091
130 3HRD NIO 9.69697
131 6FA4 D1W 9.82659
132 3OQJ 3CX 10.1167
133 4FK7 P34 10.4803
134 1D8C GLV 10.5495
135 4R38 RBF 10.7143
136 2OQ2 A3P 10.728
137 3JYY PPV 10.8014
138 3NV3 GAL NAG MAN 11.5942
139 2W5P CL8 12.7517
140 4OUE IPT 12.967
141 3NK7 SAM 12.9964
142 1FWV SGA MAG FUC 13.4328
143 3TTZ 07N 13.6364
144 6GNO XDI 14.0741
145 4P8O 883 14.4385
146 4MCC 21X 14.6341
147 2IBN I1N 15.6
148 1GPM AMP 15.8242
149 5TVA AMP 16.6667
150 5YRV 5AD 18
151 2Y69 CHD 22.973
152 5Z84 CHD 23.2877
153 5ZCO CHD 23.2877
154 3RK1 ATP 31.2236
155 3RK0 AMP 31.2236
156 1KGI T4A 33.0709
Pocket No.: 2; Query (leader) PDB : 1K97; Ligand: ASP; 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: 1k97.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1K97; Ligand: ASP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1k97.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1K97; Ligand: ASP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1k97.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1K97; Ligand: CIR; Similar sites found with APoc: 156
This union binding pocket(no: 5) in the query (biounit: 1k97.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 1C4Q GLA GAL BGC None
2 5H9Q TD2 1.29032
3 1RZM PEP 1.47929
4 2PHW MAN MAN 1.5873
5 1Q8P MAN MMA 1.5873
6 2PHR MAN MAN 1.5873
7 2GND MAN MMA 1.5873
8 2PNC CLU 1.60858
9 5D9G GLU ASN LEU TYR PHE GLN 1.62602
10 5Z9S BGC 1.75824
11 1RYD GLC 1.80879
12 4KBA 1QM 1.81269
13 5LNW HG3 1.89873
14 1VCO GLN 1.97802
15 3HYW DCQ 2.09302
16 1VRP ADP 2.09974
17 4NOS ITU 2.10773
18 5OCG 9R5 2.1164
19 4GC1 MAN MAN 2.17391
20 1S5O 152 2.1978
21 5IFK HPA 2.24359
22 3G5S GSH 2.25734
23 4C1K PEP 2.29008
24 1ELI PYC 2.31362
25 1Q19 APC 2.41758
26 1MJH ATP 2.46914
27 1WMA AB3 2.53623
28 5A7Y SAH 2.5641
29 1VMK GUN 2.63736
30 5A2Z GTP 2.63736
31 1P3D ANP 2.63736
32 1GVF PGH 2.7972
33 2Z3U CRR 2.82353
34 3SHZ 5CO 2.88184
35 4NTO 1PW 2.89855
36 3BBH SFG 2.92683
37 1KQP ADJ 2.95203
38 5N0O SAM 3.01508
39 2GWH PCI 3.02013
40 5LNE A2G GAL 3.04878
41 3CBC DBS 3.07692
42 1O0S NAI 3.07692
43 2PZ8 APC 3.16901
44 3QPB URA 3.19149
45 1PDZ PGA 3.22581
46 3KLL MAL 3.2967
47 6MJF SAH 3.36788
48 3ZUY TCH 3.40557
49 1SDW IYT 3.50318
50 5KJW 53C 3.51288
51 3JQ3 ADP 3.55191
52 4IEN GDP 3.68098
53 1XNG ATP 3.73134
54 2YKL NLD 3.73626
55 3SAO DBH 3.75
56 3AIA SAM 3.79147
57 5OF1 SAL 3.80952
58 5XQW 8EU 4.14747
59 2C5S AMP 4.35835
60 5O0X FAD 4.46735
61 1A78 TDG 4.47761
62 2YY8 MTA 4.47761
63 1KJ1 MAN 4.58716
64 3JU6 ANP 4.59459
65 1GQY ACP 4.61538
66 3N8K D1X 4.65116
67 3ESS 18N 4.78261
68 5D3X 4IP 4.79042
69 4K55 H6P 4.83871
70 5EHS 5OY 4.85075
71 5EHS 2JJ 4.85075
72 4YRI 4JH 5.05494
73 4RYV ZEA 5.16129
74 5NM7 GLY 5.26316
75 5YSI NCA 5.26316
76 4RF7 ARG 5.27473
77 4JAL SAH 5.38922
78 5CKS GAL 5.41311
79 6EK3 OUL 5.42986
80 1F9V ADP 5.4755
81 5JH2 A2P 5.48387
82 2CHT TSA 5.51181
83 2WSI FAD 5.55556
84 3M3E GAL A2G NPO 5.59006
85 1QKQ MAN 5.6338
86 4Y24 TD2 5.84416
87 5H67 ATP 5.85106
88 1ID0 ANP 5.92105
89 6EMU SAM 6.09137
90 3HGM ATP 6.12245
91 5HWV MBN 6.15385
92 5TWJ SAM 6.17284
93 1LNX URI 6.17284
94 3B9Z CO2 6.18557
95 6B2M COA 6.29371
96 3THR C2F 6.48464
97 3G6K FAD 6.49351
98 3G6K POP 6.49351
99 4WOE ADP 6.59341
100 5NLM IOS 6.81319
101 4TVD BGC 6.81319
102 3FIU AMP 6.82731
103 3FIU POP 6.82731
104 2QS8 MET 6.9378
105 1M2Z BOG 7.00389
106 5DYO FLU 7.07547
107 6BGC BGC 7.23514
108 2R5V HHH 7.28291
109 4Q0A 4OA 7.28477
110 4V2O CLQ 7.31707
111 3KDM TES 7.33945
112 2G30 ALA ALA PHE 7.36434
113 2E5Y ATP 7.5188
114 4MOB ADP 7.53012
115 1GT4 UNA 7.54717
116 5J75 6GQ 7.57576
117 1T57 FMN 7.76699
118 1JGT CMA 7.91209
119 1JGT APC 7.91209
120 1VCE SAH 7.92453
121 1CT9 AMP 7.9566
122 5C1M CLR 8.10811
123 2Z5Y HRM 8.13187
124 3ALN ANP 8.25688
125 1O94 AMP 8.33333
126 3ZF8 GDP 8.52459
127 1XL8 152 8.57143
128 5AHW CMP 8.84354
129 5E5U MLI 9.09091
130 3HRD NIO 9.69697
131 6FA4 D1W 9.82659
132 3OQJ 3CX 10.1167
133 4FK7 P34 10.4803
134 1D8C GLV 10.5495
135 4R38 RBF 10.7143
136 2OQ2 A3P 10.728
137 3JYY PPV 10.8014
138 3NV3 GAL NAG MAN 11.5942
139 2W5P CL8 12.7517
140 4OUE IPT 12.967
141 3NK7 SAM 12.9964
142 1FWV SGA MAG FUC 13.4328
143 3TTZ 07N 13.6364
144 6GNO XDI 14.0741
145 4P8O 883 14.4385
146 4MCC 21X 14.6341
147 2IBN I1N 15.6
148 1GPM AMP 15.8242
149 5TVA AMP 16.6667
150 5YRV 5AD 18
151 2Y69 CHD 22.973
152 5Z84 CHD 23.2877
153 5ZCO CHD 23.2877
154 3RK1 ATP 31.2236
155 3RK0 AMP 31.2236
156 1KGI T4A 33.0709
Pocket No.: 6; Query (leader) PDB : 1K97; Ligand: CIR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1k97.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1K97; Ligand: CIR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1k97.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1K97; Ligand: CIR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1k97.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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