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Receptor
PDB id Resolution Class Description Source Keywords
2DX7 2 Å EC: 5.1.1.13 CRYSTAL STRUCTURE OF PYROCOCCUS HORIKOSHII OT3 ASPARTATE RAC COMPLEX WITH CITRIC ACID PYROCOCCUS HORIKOSHII ASPARTATE RACEMASE ISOMERASE
Ref.: STRUCTURE OF ASPARTATE RACEMASE COMPLEXED WITH A DU SUBSTRATE ANALOGUE, CITRIC ACID, AND IMPLICATIONS F REACTION MECHANISM. PROTEINS V. 70 1167 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:501;
A:502;
Valid;
Valid;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2DX7 2 Å EC: 5.1.1.13 CRYSTAL STRUCTURE OF PYROCOCCUS HORIKOSHII OT3 ASPARTATE RAC COMPLEX WITH CITRIC ACID PYROCOCCUS HORIKOSHII ASPARTATE RACEMASE ISOMERASE
Ref.: STRUCTURE OF ASPARTATE RACEMASE COMPLEXED WITH A DU SUBSTRATE ANALOGUE, CITRIC ACID, AND IMPLICATIONS F REACTION MECHANISM. PROTEINS V. 70 1167 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 2DX7 - CIT C6 H8 O7 C(C(=O)O)C....
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 2DX7 - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5B19 - TLA C4 H6 O6 [C@@H]([C@....
2 2DX7 - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2DX7; Ligand: CIT; 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: 2dx7.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2DX7; Ligand: CIT; Similar sites found with APoc: 109
This union binding pocket(no: 2) in the query (biounit: 2dx7.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4AKB GAL None
2 1M26 GAL A2G None
3 4KZV TRE None
4 1MAI I3P None
5 1C1X NAD 1.31579
6 4PPF FLC 1.75439
7 3G4Q MCH 2.05479
8 1OYJ GSH 2.19298
9 1EKO NAP 2.19298
10 1EKO I84 2.19298
11 3HQ9 OXL 2.19298
12 3K1X DBX 2.30769
13 5A96 GTP 2.63158
14 4B7X NAP 2.63158
15 4JB1 NAP 2.63158
16 3IP8 B85 3.07018
17 4L2I FAD 3.07018
18 4L2I NAD 3.07018
19 1Z82 NDP 3.07018
20 5FJJ MAN 3.50877
21 4G86 BNT 3.50877
22 5A9A UTP 3.50877
23 4PB2 5UD 3.50877
24 5W3Y ACO 3.50877
25 6F5W KG1 3.50877
26 5AVF TAU 3.50877
27 4BT5 23B 3.50877
28 3RUV ANP 3.50877
29 1UCD U5P 3.68421
30 4NYT PC 3.68664
31 1LNX URI 3.7037
32 4PU6 ASP 3.81679
33 1GPJ CIT 3.94737
34 4RFM 3P6 3.94737
35 4H8N NDP 3.94737
36 3FIU POP 3.94737
37 5C9P FUC 3.94737
38 3HRD MCN 4.375
39 4AUT FAD 4.38596
40 3NYC IAR 4.38596
41 3NYC FAD 4.38596
42 4R8L ASP 4.38596
43 2VWT PYR 4.82456
44 4O48 ASP 4.82456
45 2C42 PYR 4.82456
46 2C42 TPP 4.82456
47 3O3R NAP 4.82456
48 5VLC HSO 4.82456
49 2XTN GTP 4.82456
50 2B6N ALA PRO THR 5.26316
51 3WIR BGC 5.26316
52 3W6G FLC 5.55556
53 1C9K 5GP 5.55556
54 4WMY 3S6 5.70175
55 2J5V PCA 5.70175
56 1SQL GUN 6.16438
57 3ITJ CIT 6.57895
58 3AB4 THR 6.74157
59 2DTJ THR 6.74157
60 2V5K OXM 7.01754
61 2Q4W FAD 7.01754
62 5L3S GNP 7.01754
63 6EOM ALA LYS 7.01754
64 1PVN MZP 7.44681
65 3B8I OXL 7.45614
66 2R4J 13P 7.45614
67 2R4J FAD 7.45614
68 1QMG APX 7.45614
69 2OHV NHL 7.89474
70 2V2G BEZ 7.89474
71 1KSK URA 8.33333
72 2ZRU FMN 8.33333
73 3N8K D1X 8.72093
74 3P7I P7I 8.77193
75 1RJ9 GCP 9.21053
76 3WCZ CIT 9.64912
77 5L3R GCP 9.64912
78 3A4M ADP 10.0877
79 4B5W PYR 10.9375
80 2ZE7 AMP 10.9649
81 2ZE7 DST 10.9649
82 6C0B MLI 11.4035
83 6C0B PAM 11.4035
84 1Q3Q ANP 11.4035
85 3AXB PRO 12.7193
86 3AXB FAD 12.7193
87 2DWU DGL 13.4058
88 5V49 MET 13.5965
89 4GQB 0XU 13.6364
90 2OCI TYC 14.0351
91 1D8C GLV 14.9123
92 5FA5 MTA 15
93 2GJ8 ALF GDP 15.1163
94 2JK0 ASP 15.3509
95 1GXU 2HP 15.3846
96 3BPX SAL 15.5405
97 2HIM ASN 16.6667
98 2RGH FAD 18.4211
99 1ZUW DGL 19.7368
100 2JFN GLU 20.7018
101 2JFZ 003 21.4912
102 2JFZ DGL 21.4912
103 1B74 DGN 21.4912
104 2JFV FLC 22.3684
105 3FJG 3PG 28.5088
106 2GZM DGL 31.1404
107 2JFQ DGL 32.4561
108 2VVT DGL 32.8947
109 2VVT I24 32.8947
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