Receptor
PDB id Resolution Class Description Source Keywords
2GGH 2.2 Å EC: 5.1.1.10 THE MUTANT A68C-D72C-NLQ OF DEINOCOCCUS RADIODURANS NACYLAMINO ACID RACEMASE DEINOCOCCUS RADIODURANS N-ACYLAMINO ACID RACEMASE DEINOCOCCUS RADIODURANS ISOMERASE
Ref.: STRUCTURE-STABILITY-ACTIVITY RELATIONSHIP IN COVALENTLY CROSS-LINKED N-CARBAMOYL D-AMINO ACID AMIDOHYDROLASE AND N-ACYLAMINO ACID RACEMASE. J.MOL.BIOL. V. 359 741 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1377;
B:2377;
C:3377;
D:4377;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
NLQ C:1376;
D:2376;
Valid;
Valid;
none;
none;
submit data
188.181 C7 H12 N2 O4 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GGH 2.2 Å EC: 5.1.1.10 THE MUTANT A68C-D72C-NLQ OF DEINOCOCCUS RADIODURANS NACYLAMINO ACID RACEMASE DEINOCOCCUS RADIODURANS N-ACYLAMINO ACID RACEMASE DEINOCOCCUS RADIODURANS ISOMERASE
Ref.: STRUCTURE-STABILITY-ACTIVITY RELATIONSHIP IN COVALENTLY CROSS-LINKED N-CARBAMOYL D-AMINO ACID AMIDOHYDROLASE AND N-ACYLAMINO ACID RACEMASE. J.MOL.BIOL. V. 359 741 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2GGH - NLQ C7 H12 N2 O4 CC(=O)N[C@....
2 1XPY - NLQ C7 H12 N2 O4 CC(=O)N[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2GGH - NLQ C7 H12 N2 O4 CC(=O)N[C@....
2 1XPY - NLQ C7 H12 N2 O4 CC(=O)N[C@....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SJD - NPG C12 H13 N O5 c1ccc(cc1)....
2 1SJB - OSB C11 H10 O5 c1ccc(c(c1....
3 1SJC - SMG C9 H15 N O5 S CSCC[C@H](....
4 1SJA - AME C7 H13 N O3 S CC(=O)N[C@....
5 2GGH - NLQ C7 H12 N2 O4 CC(=O)N[C@....
6 1XPY - NLQ C7 H12 N2 O4 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NLQ; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 NLQ 1 1
2 NLG 0.69697 0.903226
3 AN0 0.571429 0.764706
4 AOR 0.552632 0.8
5 X2W 0.522727 0.636364
6 AME 0.512821 0.710526
7 SAC 0.5 0.694444
8 OLN 0.488372 0.769231
9 SC2 0.485714 0.685714
10 AAG 0.466667 0.707317
11 RDM 0.446809 0.742857
Similar Ligands (3D)
Ligand no: 1; Ligand: NLQ; Similar ligands found: 225
No: Ligand Similarity coefficient
1 HCT 0.9542
2 GLY LEU 0.9361
3 NIG 0.9352
4 CIT 0.9287
5 GLY MET 0.9269
6 7QD 0.9268
7 HCA 0.9265
8 TRC 0.9222
9 NCD 0.9207
10 RSM 0.9206
11 ICT 0.9193
12 TRA 0.9179
13 FLC 0.9174
14 G01 0.9173
15 AQK 0.9153
16 GLY ASP 0.9144
17 G88 0.9133
18 HJ7 0.9126
19 ALA LEU 0.9112
20 DI6 0.9107
21 1AL 0.9098
22 NFQ 0.9096
23 SSM 0.9089
24 EKN 0.9078
25 ALA GLN 0.9067
26 DG2 0.9042
27 ALA GLU 0.9031
28 14W 0.9021
29 U7E 0.9011
30 OKM 0.9004
31 7UZ 0.8998
32 0FA 0.8990
33 PDC 0.8989
34 VPR 0.8986
35 IOP 0.8985
36 60Q 0.8983
37 YQA 0.8976
38 DLT 0.8967
39 GZ8 0.8967
40 6R8 0.8963
41 0GZ 0.8960
42 4WK 0.8958
43 XQB 0.8949
44 7A3 0.8941
45 VM1 0.8939
46 CCB 0.8935
47 DMA 0.8925
48 7UC 0.8920
49 DNF 0.8918
50 HMQ 0.8914
51 C26 0.8910
52 GM7 0.8903
53 0GY 0.8902
54 C4L 0.8898
55 2HC 0.8896
56 DMO 0.8893
57 EWG 0.8890
58 AVO 0.8881
59 9BF 0.8881
60 40H 0.8880
61 TZM 0.8870
62 8G0 0.8870
63 5UK 0.8866
64 23N 0.8856
65 IPE 0.8854
66 AVA 0.8853
67 2ED 0.8851
68 KG1 0.8848
69 NQM 0.8848
70 ALA DGL 0.8844
71 X6P 0.8843
72 XQI 0.8841
73 AOZ 0.8840
74 3S6 0.8828
75 CE2 0.8827
76 E4P 0.8823
77 O2Y 0.8822
78 4TP 0.8821
79 60L 0.8820
80 PRE 0.8818
81 MZM 0.8817
82 HJH 0.8814
83 7A2 0.8814
84 JR2 0.8813
85 AX3 0.8811
86 CDT 0.8811
87 BRR 0.8809
88 QUS 0.8807
89 NAG 0.8806
90 4A5 0.8803
91 I2E 0.8802
92 PD2 0.8797
93 HPT 0.8791
94 0LO 0.8791
95 PJL 0.8787
96 ATH 0.8785
97 MNP 0.8781
98 U1K 0.8781
99 SSC 0.8777
100 DHY 0.8776
101 5F5 0.8776
102 P4B 0.8775
103 TRP 0.8774
104 PMV 0.8773
105 X1R 0.8770
106 XEN 0.8769
107 DED 0.8765
108 F6P 0.8764
109 PCV 0.8763
110 VAL VAL 0.8759
111 87L 0.8757
112 HJ8 0.8757
113 DER 0.8756
114 8WQ 0.8755
115 L5V 0.8754
116 ALA LYS 0.8748
117 AVI 0.8746
118 4R1 0.8746
119 S2T 0.8745
120 VXX 0.8743
121 5F8 0.8736
122 UN1 0.8733
123 JAA 0.8733
124 NTC 0.8731
125 DXP 0.8730
126 6DP 0.8730
127 R20 0.8729
128 5OF 0.8728
129 N7I 0.8728
130 TNG 0.8728
131 9F8 0.8727
132 CKU 0.8726
133 OSB 0.8724
134 8SZ 0.8722
135 463 0.8721
136 2PG 0.8720
137 43W 0.8719
138 TU0 0.8719
139 FWB 0.8719
140 OMD 0.8718
141 DII 0.8716
142 HSX 0.8715
143 ZZ8 0.8714
144 3S4 0.8714
145 IPM 0.8712
146 BG6 0.8709
147 1QP 0.8706
148 2AL 0.8705
149 OTD 0.8704
150 ISJ 0.8704
151 SER THR 0.8703
152 GJS 0.8701
153 A5P 0.8699
154 GRF 0.8696
155 AQQ 0.8696
156 SRO 0.8695
157 ONR 0.8692
158 IN2 0.8689
159 M8O 0.8688
160 7I2 0.8687
161 HQJ 0.8684
162 MMN 0.8682
163 791 0.8682
164 R1P 0.8681
165 NVU 0.8680
166 AH8 0.8679
167 AVJ 0.8679
168 M5H 0.8677
169 DZA 0.8677
170 3MB 0.8673
171 OW7 0.8673
172 3B4 0.8673
173 MCO 0.8671
174 S3P 0.8671
175 HLD 0.8671
176 QMS 0.8669
177 39U 0.8665
178 G6P 0.8661
179 FER 0.8655
180 NLA 0.8653
181 MQB 0.8652
182 LRW 0.8646
183 NPA 0.8645
184 M3Q 0.8644
185 M6P 0.8644
186 0CG 0.8642
187 0M9 0.8641
188 KTA 0.8639
189 RD4 0.8639
190 INF 0.8638
191 BGP 0.8634
192 MN9 0.8633
193 L21 0.8632
194 P7Y 0.8632
195 IAC 0.8632
196 STT 0.8627
197 BY5 0.8624
198 AMR 0.8620
199 8GL 0.8618
200 ALA ZGL 0.8617
201 RP5 0.8615
202 LY0 0.8614
203 IOS 0.8613
204 P80 0.8613
205 ASF 0.8612
206 LSQ 0.8611
207 AMQ 0.8611
208 P23 0.8608
209 TSR 0.8606
210 6J9 0.8604
211 61M 0.8603
212 IVL 0.8601
213 3R6 0.8598
214 PPK 0.8591
215 5RP 0.8591
216 AOS 0.8586
217 GNL 0.8574
218 CFA 0.8571
219 2EH 0.8571
220 5FL 0.8570
221 OIA 0.8556
222 PHY 0.8553
223 HSA 0.8546
224 EV0 0.8544
225 790 0.8544
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GGH; Ligand: NLQ; 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: 2ggh.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2GGH; Ligand: NLQ; 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: 2ggh.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2GGH; Ligand: NLQ; 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: 2ggh.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2GGH; Ligand: NLQ; 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: 2ggh.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2GGH; Ligand: NLQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2ggh.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2GGH; Ligand: NLQ; 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: 2ggh.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2GGH; Ligand: NLQ; 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: 2ggh.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2GGH; Ligand: NLQ; 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: 2ggh.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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