Receptor
PDB id Resolution Class Description Source Keywords
4FDV 1.68 Å EC: 5.4.1.2 COBH FROM RHODOBACTER CAPSULATUS (SB1003) IN COMPLEX WITH HB RHODOBACTER CAPSULATUS DOUBLY WOUND SHEET SIGMATROPHIC REARRANGEMENT HYDROGENOBYRACID ISOMERASE
Ref.: AN ENZYME-TRAP APPROACH ALLOWS ISOLATION OF INTERME COBALAMIN BIOSYNTHESIS. NAT.CHEM.BIOL. V. 8 933 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0UK A:301;
Valid;
none;
submit data
882.992 C45 H62 N4 O14 C[C@@...
GOL A:302;
A:303;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4FDV 1.68 Å EC: 5.4.1.2 COBH FROM RHODOBACTER CAPSULATUS (SB1003) IN COMPLEX WITH HB RHODOBACTER CAPSULATUS DOUBLY WOUND SHEET SIGMATROPHIC REARRANGEMENT HYDROGENOBYRACID ISOMERASE
Ref.: AN ENZYME-TRAP APPROACH ALLOWS ISOLATION OF INTERME COBALAMIN BIOSYNTHESIS. NAT.CHEM.BIOL. V. 8 933 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4FDV - 0UK C45 H62 N4 O14 C[C@@H]1[C....
2 4AU1 - P8X C44 H58 N4 O14 C[C@@H]1C2....
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 4FDV - 0UK C45 H62 N4 O14 C[C@@H]1[C....
2 4AU1 - P8X C44 H58 N4 O14 C[C@@H]1C2....
50% 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 4FDV - 0UK C45 H62 N4 O14 C[C@@H]1[C....
2 4AU1 - P8X C44 H58 N4 O14 C[C@@H]1C2....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0UK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 0UK 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4FDV; Ligand: 0UK; Similar sites found: 181
This union binding pocket(no: 1) in the query (biounit: 4fdv.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BTN I3P 0.001553 0.51269 None
2 1NU4 MLA 0.003402 0.48249 None
3 1UO4 PIH 0.006274 0.46789 None
4 1H8G CHT 0.009766 0.46638 None
5 4F8L GAL 0.02311 0.44477 None
6 1UW1 ADP 0.003503 0.44466 None
7 1UO5 PIH 0.02856 0.43942 None
8 3KPE TM3 0.008271 0.43322 None
9 2BOI MFU 0.006983 0.42579 None
10 1WRA PC 0.01586 0.42542 None
11 1C1L GAL BGC 0.02508 0.41565 None
12 1SQ5 PAU 0.01607 0.4098 None
13 1LSS NAD 0.002205 0.40793 None
14 2WJG GDP 0.03095 0.40444 None
15 4U9W SER GLY ARG GLY LYS NH2 0.03484 0.40131 None
16 3RF4 FUN 0.02554 0.40087 None
17 3R51 MMA 0.01684 0.43683 1.43541
18 2WCI GSH 0.02991 0.40213 1.48148
19 2BZ1 TAU 0.0007482 0.53048 1.53061
20 1DXY COI 0.009183 0.45075 1.91388
21 1W3R PYR 0.00773 0.44733 1.91388
22 3MD0 GDP 0.002115 0.44306 1.91388
23 3NFZ 3NF 0.01261 0.40171 1.91388
24 1XE7 GUN 0.008779 0.45178 1.97044
25 1G8S MET 0.001053 0.47529 2.39234
26 2Q8H TF4 0.003208 0.47479 2.39234
27 4B16 NAG 0.008221 0.46144 2.39234
28 2EB5 OXL 0.005449 0.44175 2.39234
29 3LZW NAP 0.0002086 0.43366 2.39234
30 1Z44 NPO 0.04085 0.43035 2.39234
31 1KYQ NAD 0.001427 0.42208 2.39234
32 2NCD ADP 0.01441 0.41667 2.39234
33 1Z41 FMN 0.004624 0.41104 2.39234
34 1TV5 N8E 0.003615 0.40748 2.39234
35 1KYZ SAH 0.004141 0.40535 2.39234
36 1Z44 FMN 0.01063 0.40086 2.39234
37 3A2Y TS5 0.001932 0.42129 2.53807
38 4AF5 CIT 0.03656 0.40264 2.63158
39 3UEC ALA ARG TPO LYS 0.01142 0.43241 2.73973
40 4EXO PYR 0.02539 0.42108 2.73973
41 1Q3P GLU ALA GLN THR ARG LEU 0.003286 0.41669 2.75229
42 2OFE NAG 0.01473 0.4214 2.8169
43 1PEA ACM 0.004458 0.45943 2.87081
44 1H16 PYR 0.005281 0.45571 2.87081
45 1H16 DTL 0.01174 0.44511 2.87081
46 3CEV ARG 0.0022 0.44233 2.87081
47 3TFC PEP 0.003897 0.43695 2.87081
48 1B5E DCM 0.004716 0.4282 2.87081
49 4KGM ATP 0.003169 0.42589 2.87081
50 2JBH 5GP 0.009184 0.41582 2.87081
51 1XX4 BAM 0.01575 0.4125 2.87081
52 2FR6 CTN 0.005469 0.40098 2.87081
53 4HZO COA 0.02563 0.40079 2.87081
54 3SCH TB6 0.02139 0.41372 3.0303
55 1ZZ7 S0H 0.01621 0.40963 3.0303
56 1ULE GLA GAL NAG 0.01047 0.44066 3.33333
57 3TKA CTN 0.0008483 0.51974 3.34928
58 4E1M TQ2 0.0004672 0.46499 3.34928
59 4WBD CIT 0.004079 0.46138 3.34928
60 2BO4 FLC 0.003502 0.45744 3.34928
61 4COQ SAN 0.01047 0.42838 3.34928
62 1QH9 LAC 0.01735 0.41803 3.34928
63 4WBD ADP 0.03474 0.40867 3.34928
64 2VAR AMP 0.01451 0.40315 3.34928
65 2WQF FMN 0.001323 0.44115 3.46535
66 1LNX URI 0.01591 0.40999 3.7037
67 1ZJ6 G3D 0.001558 0.4383 3.74332
68 1YOA FMN 0.0009525 0.52447 3.77358
69 1JN2 SFP 0.009526 0.45459 3.82775
70 1ZED PNP 0.00483 0.45064 3.82775
71 3L6R MLI 0.01265 0.43023 3.82775
72 3BY8 MLT 0.02294 0.41755 3.82775
73 2QCX PF1 0.0265 0.40455 3.82775
74 2Y7P SAL 0.02147 0.40421 3.82775
75 4LIT AKG 0.02823 0.40329 3.82775
76 2WMO GTP 0.009402 0.40296 3.82775
77 2Z9V PXM 0.02369 0.40232 3.82775
78 4F4S EFO 0.01203 0.41537 3.94737
79 2E1A MSE 0.00486 0.42764 4
80 4PTZ FMN 0.004164 0.40892 4.18848
81 1V6A TRE 0.003044 0.44743 4.30622
82 1F1V DHY 0.003937 0.43155 4.30622
83 3SHR CMP 0.009265 0.41125 4.30622
84 3P3N AKG 0.02678 0.40909 4.30622
85 1H2M OGA 0.02953 0.40707 4.30622
86 1EYE PMM 0.01084 0.40436 4.30622
87 1A8S PPI 0.01444 0.40125 4.30622
88 2C5S AMP 0.002869 0.43741 4.35835
89 1RYI GOA 0.002585 0.50388 4.45026
90 4GO7 THR 0.006174 0.41857 4.5
91 1SS4 CIT 0.002859 0.47725 4.57516
92 1SS4 GSH 0.02385 0.44598 4.57516
93 3SQG COM 0.008138 0.46168 4.78469
94 2IZ1 ATR 0.007845 0.4343 4.78469
95 2OWZ CIT 0.009185 0.43107 4.78469
96 2P69 PLP 0.007965 0.42842 4.78469
97 1I0Z OXM 0.0279 0.4252 4.78469
98 1GJW GLC 0.02043 0.42002 4.78469
99 2Q8M AMP 0.004793 0.41865 4.78469
100 2YCD GTB 0.005294 0.41692 4.78469
101 3W54 RNB 0.006581 0.40904 4.78469
102 3A1I UNU 0.01181 0.40688 4.78469
103 4LO6 SIA GAL 0.04609 0.40512 4.78469
104 3GJB AKG 0.01904 0.40224 4.78469
105 2V5E SCR 0.005212 0.47232 4.9505
106 3BRE C2E 0.01504 0.42097 5.02793
107 1KYV RBF 0.006993 0.40056 5.03145
108 2QV7 ADP 0.005715 0.40753 5.04451
109 2WGC SIA GAL BGC 0.0293 0.43877 5.26316
110 4JOB TLA 0.02555 0.43251 5.26316
111 2Q1A 2KT 0.02984 0.40685 5.26316
112 1UOU CMU 0.01026 0.40148 5.26316
113 3F8C HT1 0.0136 0.41783 5.55556
114 2ZWS PLM 0.002239 0.50316 5.74163
115 1T0S BML 0.009876 0.44194 5.74163
116 1O9U ADZ 0.01363 0.44169 5.74163
117 1HK8 DGT 0.001418 0.42627 5.74163
118 3NNF AKG 0.01325 0.42356 5.74163
119 3GTD MLI 0.01124 0.4216 5.74163
120 3I0O SMI 0.0196 0.41056 5.74163
121 1FBL HTA 0.01173 0.40699 5.74163
122 1E5F PLP 0.008968 0.40006 5.74163
123 3EJ0 11X 0.01735 0.41061 6.12245
124 4O8A 2OP 0.002635 0.47928 6.2201
125 3E5P PPI 0.02052 0.44713 6.2201
126 2NVK NAP 0.002652 0.44431 6.2201
127 4M51 BEZ 0.01318 0.43557 6.2201
128 3BK2 U5P 0.007032 0.41195 6.2201
129 4JWX 1N4 0.0151 0.41099 6.2201
130 4RJK PYR 0.04833 0.40672 6.2201
131 1Y2W NAG 0.02009 0.41501 6.33803
132 2HV8 GTP 0.0006444 0.41517 6.39535
133 3F81 STT 0.005442 0.45505 6.55738
134 4M5P MLA 0.01247 0.45148 6.69856
135 4JCA CIT 0.01511 0.44688 6.69856
136 4M5P 23W 0.02553 0.42096 6.69856
137 1OGD RIP 0.004015 0.43638 6.87023
138 3CQ5 PMP 0.005373 0.42578 7.17703
139 2CFA FAD 0.00201 0.40586 7.17703
140 4N7C AEF 0.01238 0.43068 7.38636
141 2FH5 GTP 0.004496 0.4006 7.56757
142 3U1T MLI 0.02048 0.41998 7.6555
143 1EJE FMN 0.0007112 0.433 7.8125
144 2IYG FMN 0.01195 0.40264 8.06452
145 1H0C AOA 0.01176 0.43179 8.13397
146 1VE3 SAM 0.001139 0.42561 8.13397
147 2Y7G AAE 0.005326 0.4087 8.13397
148 2EJU SAH 0.004056 0.40568 8.13397
149 1LYX PGA 0.00842 0.40484 8.13397
150 1YRX FMN 0.008322 0.40504 8.26446
151 3QDY A2G GAL 0.01793 0.42879 8.39161
152 3QDY CBS 0.03816 0.40665 8.39161
153 3S9K CIT 0.007576 0.48734 8.47458
154 2JFV FLC 0.03499 0.40355 8.61244
155 4P4T GDP 0.005072 0.40216 8.61244
156 1QO0 BMD 0.01305 0.42387 8.67347
157 1NNS ASP 0.0083 0.41324 9.09091
158 4JP3 CIT 0.006981 0.41207 9.56938
159 2O2C G6Q 0.007679 0.40263 9.56938
160 2O66 FLC 0.01317 0.41847 9.62963
161 1Y7P RIP 0.001804 0.47928 10.0478
162 3LTW HLZ 0.01489 0.42117 10.0478
163 4JEJ 1GP 0.009803 0.40612 10.0478
164 3RK0 AMP 0.002956 0.42711 10.1266
165 2OHV NHL 0.001239 0.45297 10.5263
166 2GNK ATP 0.005661 0.40044 10.7143
167 1XX6 ADP 0.01309 0.40501 10.9948
168 3L24 GOA 0.005437 0.46274 11.0048
169 2VKL MLT 0.02526 0.43454 11.1111
170 4B9E FAH 0.008905 0.43768 11.6279
171 2DWU DGL 0.01892 0.40236 13.8756
172 3QV9 QV7 0.002445 0.45175 14.8325
173 1SC3 MLI 0.01928 0.42718 15.9091
174 2FYU FDN 0.00138 0.4226 16.0714
175 1TDF NAP 0.003783 0.4026 16.2679
176 2ZJ5 ADP 0.01944 0.41073 18.6603
177 1XIU REA 0.006715 0.40121 18.6603
178 4G4S LDZ 0.002544 0.41686 20.0957
179 1T10 F6P 0.0003953 0.48768 24.4019
180 1QD0 RR6 0.004442 0.41998 25
181 3W8S GSH 0.003386 0.44532 25.2427
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