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Receptor
PDB id Resolution Class Description Source Keywords
2NZ2 2.4 Å EC: 6.3.4.5 CRYSTAL STRUCTURE OF HUMAN ARGININOSUCCINATE SYNTHASE IN COM ASPARTATE AND CITRULLINE HOMO SAPIENS AMINO-ACID BIOSYNTHESIS SYNTHASE ASPARTATE CITRULLINE STGENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC LIGASE
Ref.: STRUCTURE OF HUMAN ARGININOSUCCINATE SYNTHETASE. ACTA CRYSTALLOGR.,SECT.D V. 64 279 2008
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...
NA A:503;
 Invalid;
 none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2NZ2 2.4 Å EC: 6.3.4.5 CRYSTAL STRUCTURE OF HUMAN ARGININOSUCCINATE SYNTHASE IN COM ASPARTATE AND CITRULLINE HOMO SAPIENS AMINO-ACID BIOSYNTHESIS SYNTHASE ASPARTATE CITRULLINE STGENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC LIGASE
Ref.: STRUCTURE OF HUMAN ARGININOSUCCINATE SYNTHETASE. ACTA CRYSTALLOGR.,SECT.D V. 64 279 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2NZ2 - CIR C6 H13 N3 O3 C(C[C@@H](....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2NZ2 - CIR C6 H13 N3 O3 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 2 families.
1 2NZ2 - CIR C6 H13 N3 O3 C(C[C@@H](....
2 1J1Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1KH2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 1KOR - ARG C6 H15 N4 O2 C(C[C@@H](....
5 1KH3 - ARG C6 H15 N4 O2 C(C[C@@H](....
6 1J20 - AS1 C10 H18 N4 O6 [H]/N=C(/N....
7 1J21 - 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 : 2NZ2; Ligand: ASP; Similar sites found with APoc: 160
This union binding pocket(no: 1) in the query (biounit: 2nz2.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 4HA6 FAD 1.21065
2 4J36 1HR 1.45278
3 4J36 FAD 1.45278
4 6H3O FAD 1.45278
5 4D7E FAD 1.45278
6 5TUK FAD 1.47059
7 5FJN FAD 1.69492
8 5FJN BE2 1.69492
9 2NPX NAD 1.69492
10 2NPX FAD 1.69492
11 3NJ4 NAD 1.69492
12 1GVF PGH 1.74825
13 2YVJ FAD 1.83486
14 3NTD FAD 1.93705
15 5BUK FAD 1.93705
16 1VQW FAD 1.93705
17 3NTA FAD 1.93705
18 5T8U LPA 1.94444
19 3WBF NAP 1.96721
20 4DQ2 BTX 2.13415
21 5Y0T TAT 2.17918
22 2WZF UDP 2.17918
23 3ABI NAD 2.19178
24 2FNA ADP 2.2409
25 2C6Q IMP 2.2792
26 1IIM TTP 2.39726
27 5ZZ6 ADP 2.40385
28 3HBF MYC 2.42131
29 4D5G FAD 2.42131
30 4D5G TPP 2.42131
31 4YT4 FE9 2.42131
32 1LVL NAD 2.42131
33 2BO4 FLC 2.51889
34 1ELU CSS 2.5641
35 1X8J A3P 2.5641
36 5FSY AR6 2.63158
37 5HXI 5HN 2.63852
38 5HXI FAD 2.63852
39 1JBW TMF 2.66344
40 5BRT FAD 2.66344
41 5BRT CH9 2.66344
42 4ZDJ UTP 2.66344
43 5NTD BES 2.66344
44 1RPN NDP 2.68657
45 6AMI TRP 2.77778
46 1IYK MIM 2.80612
47 6CUZ FEV 2.83505
48 3GFB NAD 2.85714
49 4HKP TKW 2.88462
50 5M67 ADE 2.90557
51 5EVY FAD 2.96804
52 5K7U SAM 3.11111
53 2C1X UDP 3.1477
54 5O9X G16 3.1477
55 2ZPA ADP 3.1477
56 2PZ8 APC 3.16901
57 2Y88 2ER 3.27869
58 4JLS 3ZE 3.28947
59 5IN4 GDP 3.2967
60 5IN4 6CK 3.2967
61 5IN4 NAP 3.2967
62 3LL9 ADP 3.34572
63 1TLL FMN 3.38983
64 2RGJ FAD 3.38983
65 6BYF CIT 3.52941
66 4ZVV NAD 3.61446
67 4ZVV GN0 3.61446
68 3H8G BES 3.63196
69 2BKA NDP 3.71901
70 2C94 TSF 3.75
71 3H8V ATP 3.76712
72 2VHL GLP 3.78788
73 3UOY NAP 3.87409
74 3UOY FAD 3.87409
75 3IHG FAD 3.87409
76 4USI AKG 3.8961
77 3RDO BTN 3.92157
78 5Z75 NAD 3.97554
79 4YCA NDP 4.08163
80 4USR FAD 4.15512
81 6CEP OXM 4.19162
82 6CEP NAD 4.19162
83 5EOW FAD 4.19753
84 2I3G NAP 4.26136
85 3OZ2 FAD 4.28212
86 5Y6Q MCN 4.32099
87 1V8B NAD 4.35835
88 1YIQ PQQ 4.35835
89 4EKV BTN 4.40252
90 1Z82 NDP 4.47761
91 1FP6 ADP 4.49827
92 3S5W NAP 4.53564
93 2ZJ1 NAD 4.60048
94 2ZJ1 ARJ 4.60048
95 2QA1 FAD 4.60048
96 3K7M FAD 4.60048
97 1O75 PDX PDX 4.60048
98 1FNZ A2G 4.64135
99 4R1S NAP 4.74777
100 1H5T DAU 4.77816
101 2WPU KYT 4.84262
102 1PJS NAD 4.84262
103 4EU7 CIT 5.08475
104 4EU7 COA 5.08475
105 2CDU ADP 5.08475
106 4EBZ NAG NAG NAG NAG 5.18868
107 4MP8 MLI 5.30973
108 4MP8 NAD 5.30973
109 1Q19 APC 5.32688
110 4BX7 B4F 5.46875
111 3PCJ INO 5.5
112 5MU6 MYA 5.6266
113 5MU6 KFK 5.6266
114 1G72 PQQ 5.7971
115 1PN0 IPH 6.05327
116 1PN0 FAD 6.05327
117 4H2D FMN 6.06061
118 3VPH NAD 6.12903
119 3VPH OXM 6.12903
120 1UQX MMA 6.19469
121 3N5B ADP 6.25
122 3ICT ADP 6.2954
123 4BJ8 BTN 6.34921
124 2DKH FAD 6.53753
125 1GUZ NAD 6.77419
126 3TA2 AKG 6.77966
127 1JNR FAD 6.77966
128 3OND ADN 7.26392
129 3OND NAD 7.26392
130 1N7G GDR 7.34908
131 1N7G NDP 7.34908
132 2NU8 COA 7.47423
133 2WSA 646 7.50605
134 2WSA MYA 7.50605
135 1W78 ADP 7.74818
136 1P4A PCP 7.99031
137 3RK1 ATP 8.01688
138 3WCS MAN NAG GAL 8.26772
139 3WCS MAN NAG 8.26772
140 5X68 FAD 8.69565
141 4XYM COA 8.69565
142 4D04 NAP 8.71671
143 4D04 FAD 8.71671
144 1OMO NAD 8.71671
145 2VT3 ATP 8.83721
146 4TM3 FAD 8.95884
147 4PU6 ASP 9.16031
148 5EIN NAP 9.25926
149 1G16 GDP 9.41177
150 1US5 GLU 9.87261
151 5UY8 8UM 10.1695
152 5UY8 AMZ 10.1695
153 6GAR FAD 10.3152
154 5LW0 AR6 11.2554
155 1LDN NAD 11.3924
156 1LRW PQQ 12.0482
157 1W6S PQQ 12.1622
158 4USQ FAD 12.1884
159 3FIU POP 13.6546
160 1T0I FMN 20.4188
Pocket No.: 2; Query (leader) PDB : 2NZ2; 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: 2nz2.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2NZ2; 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: 2nz2.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2NZ2; 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: 2nz2.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2NZ2; Ligand: CIR; Similar sites found with APoc: 113
This union binding pocket(no: 5) in the query (biounit: 2nz2.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1UNB AKG 1.28617
2 4QAC KK3 1.84332
3 4FFG 0U8 1.93705
4 4F4P 0SB 2.1978
5 4IX4 ADP 2.28571
6 1IIM TTP 2.39726
7 1MUU GDX 2.42131
8 3G5D 1N1 2.44755
9 4IEN GDP 2.45399
10 1ODM ASV 2.71903
11 1GP6 DH2 2.80899
12 1GP6 SIN 2.80899
13 5UR1 YY9 2.89389
14 5NN0 92H 2.90557
15 1A78 TDG 2.98507
16 1IDA 0PO 3.0303
17 3WV6 GAL GLC 3.04054
18 3D9F FAD 3.1477
19 3HXG GTA 3.1746
20 4P8O 883 3.20856
21 4EHU ANP 3.26087
22 5DYO FLU 3.30189
23 3VRY B43 3.38983
24 4IE6 UN9 3.38983
25 1TLL FMN 3.38983
26 1EU8 TRE 3.42298
27 2G30 ALA ALA PHE 3.48837
28 4WOE ADP 3.63196
29 5SVV FMN 3.64964
30 1LSH PLD 3.76176
31 3E85 BSU 3.79747
32 1EWF PC1 3.87409
33 3VHE 42Q 3.89972
34 4ASE AV9 3.96601
35 1ULE GLA GAL NAG 4
36 4YBN FAD 4.01786
37 3ACL 3F1 4.05405
38 2OO8 RAJ 4.10095
39 4O9S 2RY 4.18605
40 5UGH 8AJ 4.28212
41 3M3E GAL A2G NPO 4.34783
42 4CSV STI 4.36364
43 5EW9 5VC 4.42804
44 2Z5Y HRM 4.60048
45 3B6R ADP 4.72441
46 1H5T DAU 4.77816
47 2RG0 CTT 4.84262
48 5XQW 8EU 5.06912
49 5MF5 C2E 5.07812
50 5N87 N66 5.11182
51 5MKG C2E 5.11811
52 6GNO XDI 5.18518
53 1OPB RET 5.22388
54 5J75 6GQ 5.30303
55 5KXQ GDP 5.36723
56 3LJU IP9 5.44041
57 4TW7 37K 5.46875
58 2I6A 5I5 5.50725
59 5GLT BGC GAL NAG GAL 5.6338
60 1ELI PYC 5.9126
61 3RUG DB6 5.96026
62 4JX1 CAM 6.19469
63 5LUN ARG 6.25
64 5LUN OGA 6.25
65 1VRP ADP 6.2954
66 1MH5 HAL 6.39269
67 1MJJ HAL 6.39269
68 6CAY ERG 6.50888
69 1D1T NAD 6.53753
70 1SLT NDG GAL 6.71642
71 4BVA T3 6.77966
72 1U6R ADP 6.77966
73 4CQE CQE 6.83453
74 2D6M LBT 6.91824
75 4P5Z Q7M 6.92521
76 4RF7 ARG 7.02179
77 5DQ8 FLF 7.08333
78 1M7Y PPG 7.12644
79 1OPK P16 7.50605
80 2XVD AS6 7.61589
81 3NV3 GAL NAG MAN 7.97101
82 2GJ5 VD3 8.02469
83 1M15 ARG 8.12325
84 1M15 ADP 8.12325
85 4RYV ZEA 8.3871
86 1KZN CBN 9.26829
87 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 9.31034
88 1QY1 PRZ 10.3448
89 4K55 H6P 10.4839
90 1QKQ MAN 10.5634
91 1TQP ATP 12.766
92 4OB1 BUB 13.1034
93 1R6T TYM 13.3172
94 5EPQ OLA 13.4146
95 5IXH OTP 13.6646
96 1KGI T4A 14.1732
97 4RLT FSE 14.557
98 4WO4 JLS 15
99 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 15
100 3MTX PGT 15.2318
101 4IAW LIZ 15.4255
102 5YRV 5AD 16.0584
103 4ITH RCM 17.0068
104 5TBM 79A 17.094
105 6H39 FGY 17.6768
106 4OB0 PBC 18.5714
107 3L9R L9Q 19.3878
108 4F7E 0SH 19.3878
109 3L9R L9R 19.3878
110 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 19.8895
111 1ERB ETR 20.765
112 5Z84 PGV 23.2143
113 3SAO DBH 26.25
Pocket No.: 6; Query (leader) PDB : 2NZ2; 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: 2nz2.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2NZ2; 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: 2nz2.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2NZ2; 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: 2nz2.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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