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Receptor
PDB id Resolution Class Description Source Keywords
3K6V 1.69 Å NON-ENZYME: BINDING M. ACETIVORANS MOLYBDATE-BINDING PROTEIN (MODA) IN CITRATE-B FORM METHANOSARCINA ACETIVORANS MODA MOLYBDATE METHANOSARCINA ACETIVORANS PERIPLASMIC BINPROTEIN ABC TRANSPORTER TRANSPORT PROTEIN LIGAND METAL-PROTEIN
Ref.: APO AND LIGAND-BOUND STRUCTURES OF MODA FROM THE AR METHANOSARCINA ACETIVORANS ACTA CRYSTALLOGR.,SECT.F V. 66 242 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:501;
Valid;
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
3K6V 1.69 Å NON-ENZYME: BINDING M. ACETIVORANS MOLYBDATE-BINDING PROTEIN (MODA) IN CITRATE-B FORM METHANOSARCINA ACETIVORANS MODA MOLYBDATE METHANOSARCINA ACETIVORANS PERIPLASMIC BINPROTEIN ABC TRANSPORTER TRANSPORT PROTEIN LIGAND METAL-PROTEIN
Ref.: APO AND LIGAND-BOUND STRUCTURES OF MODA FROM THE AR METHANOSARCINA ACETIVORANS ACTA CRYSTALLOGR.,SECT.F V. 66 242 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 3K6V - 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 391 families.
1 3K6V - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 3K6V - 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 : 3K6V; Ligand: CIT; Similar sites found with APoc: 156
This union binding pocket(no: 1) in the query (biounit: 3k6v.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3IID APR 1.4218
2 4N02 FNR 1.69492
3 1OX5 1PR 1.69492
4 4NEC SAH 1.89394
5 1UOZ GLC SSG SSG SGC 1.90476
6 2YIC TPP 1.9774
7 5L77 GUX 1.9774
8 5EWK P34 2
9 5UXF 2BA 2.04678
10 5VC5 96M 2.07612
11 4TWP AXI 2.21402
12 3P2E SAH 2.22222
13 1GV0 NAD 2.25806
14 3HDY FAD 2.25989
15 2A8X FAD 2.25989
16 6FP4 FAD 2.25989
17 1PI5 SM2 2.25989
18 4CTA ATP 2.25989
19 4GKV NAD 2.38095
20 1MVN PCO 2.39234
21 5KGS 6SR 2.407
22 1PFK ADP 2.5
23 1RSG FAD 2.54237
24 1MO9 KPC 2.54237
25 1MO9 FAD 2.54237
26 1BZL GCG 2.54237
27 4KRG SAH 2.54237
28 1OBB NAD 2.54237
29 5WP4 SAH 2.54237
30 3OTI C0T 2.54237
31 5XWV 8H6 2.54237
32 5WP5 SAH 2.54237
33 5DY5 5GR 2.54237
34 4PTZ FMN 2.6178
35 1RJ9 GCP 2.63158
36 2A14 SAH 2.6616
37 3OU2 SAH 2.75229
38 3ZV6 4HB 2.84698
39 3ZV6 NAD 2.84698
40 1RC0 KT5 2.87081
41 4RF2 NAP 2.94118
42 4Q5M ROC 2.95567
43 4NJS G08 3.0303
44 5U5G NAP 3.05085
45 5X40 ACP 3.08219
46 6CI9 NAP 3.0888
47 5X30 4LM 3.10734
48 5DWQ SFG 3.15186
49 5DX0 SFG 3.15186
50 3OII SAH 3.16206
51 1KPG SAH 3.48432
52 5YJI 8WO 3.52113
53 5YJI SAH 3.52113
54 2JJQ SAH 3.52941
55 1GUZ NAD 3.54839
56 5IH9 6BF 3.58209
57 1V97 MTE 3.67232
58 6H3O FAD 3.67232
59 2Z3Y F2N 3.67232
60 4ADC PLP 3.67232
61 5E1M SAH 3.73444
62 1KPH SAH 3.83275
63 3QUR FM4 3.84615
64 3QUR ADP 3.84615
65 1ZPD DPX 3.9548
66 1X9D SMD 3.9548
67 2GZ3 NAP 3.9548
68 1BDB NAD 3.97112
69 1JBW ACQ 3.97196
70 3CAQ NDP 3.98773
71 1SUW NAP 4.01606
72 3NUG NAD 4.04858
73 4TXJ THM 4.05405
74 1T9D 1MM 4.23729
75 4YVZ 3AT 4.24403
76 5ZJ5 NAI 4.32099
77 5KZD RCJ 4.43686
78 5KKB BMA NAG MAN MAN MAN MAN MAN MAN MAN 4.51977
79 3VEH 0GA 4.51977
80 2Y3S TIR 4.51977
81 4XFR CIT 4.51977
82 2O4C NAD 4.51977
83 2OZE AGS 4.69799
84 4C12 ADP 4.80226
85 1E3W NAD 4.80226
86 1Z0S ATP 5.03597
87 3B4Y F42 5.05618
88 2EWM NAD 5.08475
89 4UTG ANP 5.20231
90 2OGA PGU 5.36723
91 3ETG GLU 5.36723
92 3ETG NDP 5.36723
93 6DUB SAH 5.40541
94 3LCC SAH 5.53191
95 2XVM SAH 5.64972
96 2BII MTV 5.9322
97 2BZG SAH 6.03448
98 2ED4 FAD 6.04027
99 1Z3C SA8 6.04027
100 2P3B 3TL 6.06061
101 2FXD DR7 6.06061
102 2VK4 TPP 6.21469
103 1ME8 RVP 6.49718
104 3OA2 NAD 6.49718
105 3RFV NAI 6.74157
106 1FFU CDP 6.74847
107 2V58 LZJ 6.77966
108 4IV9 FAD 6.77966
109 4LWP SAH 6.77966
110 5Y2W PGA 6.83761
111 1EKO NAP 6.98413
112 4XW2 SIM 7.07071
113 1QSM ACO 7.23684
114 1TPY SAH 7.31707
115 2WPF FAD 7.34463
116 2WPF WPF 7.34463
117 4OOE NDP 7.62712
118 4OOE FOM 7.62712
119 1H9G COA MYR 7.81893
120 2PHN GDP 8.19209
121 2C6Q NDP 8.26211
122 5GM1 SAH 8.41751
123 4URF NAD 8.46774
124 5BJX UDP 8.46994
125 5BJX NAD 8.46994
126 2IHK CSF 8.47458
127 6CI7 ACP 8.47458
128 1RZ0 FAD 8.69565
129 1RZ1 FAD 8.69565
130 1YQZ FAD 9.13242
131 1PN0 IPH 9.32203
132 1PN0 FAD 9.32203
133 5DM1 5D7 9.60452
134 5DM1 SAH 9.60452
135 3EXH TPP 9.88701
136 6A1G 9OL 10.1695
137 4R81 FMN 10.6796
138 1F74 NAY 10.9215
139 5F8F SFG 11.8644
140 1N62 MCN 12.1528
141 2AOT SAH 12.4294
142 1JQD SAH 12.4294
143 1W78 PD8 12.7119
144 1W78 ADP 12.7119
145 3NZW BOC TY5 ALA RE0 ABN 12.7907
146 1FIQ MTE 14.1553
147 1FIQ SAL 14.1553
148 3NRZ MTE 15.8537
149 3NRZ HPA 15.8537
150 1BAI 0Q4 16.9355
151 6F5Z SAH 18.0328
152 5ZZO FLC 19.403
153 1W85 TDP 24.4898
154 5DXA SFG 26.3158
155 5DX8 SFG 26.3158
156 5DX1 SFG 26.3158
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