Receptor
PDB id Resolution Class Description Source Keywords
5HV0 1.63 Å EC: 1.-.-.- STRUCTURAL ANALYSIS OF COFACTOR BINDING OF A PROLYL 4-HYDROX THE PATHOGENIC BACTERIUM BACILLUS ANTHRACIS BACILLUS ANTHRACIS P4H DIOXYGENASE CUPIN FE(II)/ALPHA-KETOGLUTARATE OXIDORE
Ref.: STRUCTURAL ANALYSIS OF COFACTOR BINDING FOR A PROLY 4-HYDROXYLASE FROM THE PATHOGENIC BACTERIUM BACILLU ANTHRACIS. ACTA CRYSTALLOGR D STRUCT V. 72 675 2016 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD B:304;
A:308;
B:301;
B:302;
A:303;
A:309;
B:303;
B:305;
A:302;
A:305;
A:304;
A:306;
A:301;
A:307;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
AKG B:306;
A:310;
Valid;
Valid;
none;
none;
Kd = 1.1 uM
146.098 C5 H6 O5 C(CC(...
GOL B:307;
A:312;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
K A:311;
Part of Protein;
none;
submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HV0 1.63 Å EC: 1.-.-.- STRUCTURAL ANALYSIS OF COFACTOR BINDING OF A PROLYL 4-HYDROX THE PATHOGENIC BACTERIUM BACILLUS ANTHRACIS BACILLUS ANTHRACIS P4H DIOXYGENASE CUPIN FE(II)/ALPHA-KETOGLUTARATE OXIDORE
Ref.: STRUCTURAL ANALYSIS OF COFACTOR BINDING FOR A PROLY 4-HYDROXYLASE FROM THE PATHOGENIC BACTERIUM BACILLU ANTHRACIS. ACTA CRYSTALLOGR D STRUCT V. 72 675 2016 BIOL
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 5HV4 Kd = 1.1 uM AKG C5 H6 O5 C(CC(=O)O)....
2 5HV0 Kd = 1.1 uM AKG C5 H6 O5 C(CC(=O)O)....
3 5IAV - MLI C3 H2 O4 C(C(=O)[O-....
4 5IAX - AKG C5 H6 O5 C(CC(=O)O)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 5HV4 Kd = 1.1 uM AKG C5 H6 O5 C(CC(=O)O)....
2 5HV0 Kd = 1.1 uM AKG C5 H6 O5 C(CC(=O)O)....
3 5IAV - MLI C3 H2 O4 C(C(=O)[O-....
4 5IAX - AKG C5 H6 O5 C(CC(=O)O)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 5HV4 Kd = 1.1 uM AKG C5 H6 O5 C(CC(=O)O)....
2 5HV0 Kd = 1.1 uM AKG C5 H6 O5 C(CC(=O)O)....
3 5IAV - MLI C3 H2 O4 C(C(=O)[O-....
4 5IAX - AKG C5 H6 O5 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKG; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 OOG 0.5 0.947368
3 69O 0.458333 0.714286
4 2IT 0.423077 0.615385
5 SHF 0.416667 0.666667
6 3PY 0.409091 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HV0; Ligand: AKG; Similar sites found: 175
This union binding pocket(no: 1) in the query (biounit: 5hv0.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3T50 FMN 0.0007296 0.42531 None
2 3ZW2 GAL FUC 0.001956 0.42354 None
3 3ZW2 NAG GAL FUC 0.003041 0.4212 None
4 3ZW2 GLA NAG GAL FUC 0.005036 0.41563 None
5 3ZW0 FUC 0.01324 0.41037 None
6 2Z6C FMN 0.003259 0.40042 None
7 1SGJ OAA 0.008918 0.41123 0.921659
8 5V1B 8UY 0.0003952 0.48494 1.38249
9 1OS7 TAU 0.0001187 0.44967 1.38249
10 1OS7 AKG 0.0001187 0.44967 1.38249
11 3E8T UQ8 0.00921 0.44203 1.38249
12 4GQP B40 0.01285 0.40778 1.38249
13 1MFI FHC 0.003494 0.44215 1.75439
14 2FCU AKG 0.000006567 0.57796 1.84332
15 1ODM ASV 0.0001879 0.41818 1.84332
16 4R38 RBF 0.001964 0.40242 2.14286
17 1NKI PPF 0.01316 0.40888 2.22222
18 3AVR OGA 0.000005385 0.58223 2.30415
19 3AVS OGA 0.00001557 0.54658 2.30415
20 4IJP 1EH 0.003749 0.42546 2.30415
21 4UF0 MMK 0.004836 0.40686 2.30415
22 5GM5 CBI 0.003342 0.40607 2.30415
23 4CSD MFU 0.01682 0.40478 2.30415
24 5AIG VPR 0.01224 0.40165 2.4
25 4H6B 10Y 0.003421 0.42793 2.5641
26 4H6B 10X 0.004377 0.41833 2.5641
27 4WUJ FMN 0.002571 0.40452 2.72109
28 4OCT AKG 0.000000417 0.61304 2.76498
29 3W21 AKG 0.000006183 0.57632 2.76498
30 4EVQ PHB 0.003053 0.43026 2.76498
31 4EUO ABU 0.01576 0.40143 2.76498
32 5SVV FMN 0.001584 0.40639 2.91971
33 4Z28 BTN 0.002118 0.43779 2.98507
34 5I0U DCY 0.000003769 0.56783 3
35 2ARC ARA 0.00278 0.43725 3.04878
36 1LRH NLA 0.002849 0.43169 3.06748
37 2YMZ LAT 0.004103 0.40438 3.07692
38 3A6T 8OG 0.001832 0.4239 3.10078
39 5LUN OGA 0.0000001413 0.65683 3.22581
40 5UQD AKG 0.00006527 0.53028 3.22581
41 5LUN ARG 0.000004884 0.45795 3.22581
42 2OO0 XAP 0.002548 0.44702 3.22581
43 3ZDS M8O 0.006383 0.41969 3.22581
44 3ZDS HQ9 0.009688 0.41736 3.22581
45 3ZDS OMD 0.01229 0.41037 3.22581
46 1NX4 AKG 0.01128 0.4098 3.22581
47 3ACL 3F1 0.00433 0.40775 3.22581
48 2A1X AKG 0.0001791 0.40067 3.22581
49 4XOE KGM 0.01974 0.40037 3.22581
50 5TFZ 7BC 0.00004661 0.52346 3.33333
51 2XUM OGA 0.000001543 0.61203 3.68664
52 5FWJ MMK 0.000188 0.49406 3.68664
53 3KV5 OGA 0.001026 0.46561 3.68664
54 4D4U FUC NDG GAL FUC 0.001053 0.46394 3.68664
55 4D4U FUC GAL NDG FUC 0.003805 0.42574 3.68664
56 3Q8G PEE 0.02288 0.42093 3.68664
57 4D4U FUC GAL NAG 0.009425 0.41903 3.68664
58 1W3T 3GR 0.005378 0.41446 3.68664
59 4BWL MN9 0.01133 0.41343 3.68664
60 4D52 GIV 0.01292 0.41335 3.68664
61 4D52 GXL 0.01461 0.41083 3.68664
62 4D4U FUC GAL 0.01103 0.40874 3.68664
63 3VSS FRU 0.01741 0.40499 3.68664
64 4IAW LIZ 0.002991 0.43571 3.7234
65 4RFR RHN 0.00001863 0.49104 3.94089
66 2Q8C AKG 0.00001827 0.55695 4.14747
67 5LY2 OGA 0.00002356 0.55109 4.14747
68 4Y3O OGA 0.00002176 0.55106 4.14747
69 5FWE OGA 0.00002913 0.54493 4.14747
70 4CCK OGA 0.00003333 0.54096 4.14747
71 2Q8E OGA 0.00004617 0.53523 4.14747
72 2OS2 OGA 0.00005898 0.52995 4.14747
73 2YBP 2HG 0.0000597 0.52982 4.14747
74 5F3I 5UJ 0.0003588 0.51343 4.14747
75 2P5B OGA 0.0005083 0.46149 4.14747
76 5EOB 5QQ 0.01343 0.43211 4.14747
77 5LY1 PPI 0.01921 0.40359 4.14747
78 4IE6 UN9 0.0001234 0.40318 4.14747
79 5KEW 6SB 0.0041 0.42905 4.25532
80 3VV1 GAL FUC 0.01187 0.4052 4.375
81 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.00002631 0.48254 4.42478
82 3QRC SCR 0.001417 0.43048 4.4586
83 4NS0 PIO 0.01041 0.4223 4.51128
84 3P7N FMN 0.002523 0.40477 4.60829
85 2XN5 FUN 0.01104 0.40378 4.60829
86 4QM9 CYS 0.00005796 0.53432 4.62428
87 3MTX PGT 0.01012 0.42017 4.63576
88 1WBI BTN 0.001464 0.43551 4.65116
89 4ZU5 THM 0.007074 0.40682 4.86111
90 5I8T LAC 0.00101 0.46461 5.02793
91 3OPT AKG 0.00009438 0.51882 5.06912
92 4CJN QNZ 0.008778 0.4217 5.06912
93 1DRY AAG 0.0002364 0.40738 5.06912
94 1DRY AKG 0.0002364 0.40738 5.06912
95 4X7Q 3YR 0.008739 0.40051 5.06912
96 3EW2 BTN 0.001673 0.44264 5.18518
97 4JNJ BTN 0.006668 0.40582 5.21739
98 1SLT NDG GAL 0.009527 0.40869 5.22388
99 1GZW GAL BGC 0.01492 0.40136 5.22388
100 4ZSI 4R1 0.002082 0.42083 5.26316
101 1SN0 T44 0.01019 0.40135 5.38462
102 5KR7 6X9 0.0002279 0.47756 5.52995
103 4P7X AKG 0.0002199 0.45633 5.52995
104 4P7X YCP 0.0002199 0.45633 5.52995
105 5FP3 3JI 0.00005064 0.44551 5.52995
106 1DMY AZM 0.00936 0.41159 5.52995
107 2HZQ STR 0.002624 0.44737 5.74713
108 1Y2F WAI 0.01202 0.41274 5.7554
109 1Y0G 8PP 0.01816 0.41806 5.75916
110 4XAC AKG 0.000005969 0.57969 5.99078
111 3H9A PPY 0.0002859 0.49195 5.99078
112 3WV6 GAL GLC 0.00334 0.41542 5.99078
113 3WG3 A2G GAL NAG FUC 0.01253 0.40541 6.17978
114 2QL9 CIT 0.0216 0.40555 6.35838
115 4IGQ THR M3L GLN 0.0002313 0.47908 6.45161
116 4IGQ OGA 0.000002248 0.45529 6.45161
117 5T7I LAT NAG GAL 0.004037 0.43778 6.45161
118 3M3E GAL A2G NPO 0.007484 0.41804 6.8323
119 3SAO NKN 0.001069 0.45183 6.875
120 3SAO DBH 0.00401 0.44234 6.875
121 1QY1 PRZ 0.001077 0.4083 6.89655
122 3PUA OGA 0.0001328 0.51176 6.91244
123 3N9P OGA 0.0004015 0.49332 6.91244
124 3N9Q OGA 0.0004808 0.48842 6.91244
125 3N9O OGA 0.0005199 0.48652 6.91244
126 3H7J PPY 0.000134 0.48225 6.91244
127 3PUR 2HG 0.001222 0.46444 6.91244
128 4L4J NAG NAG BMA MAN NAG 0.001969 0.46312 6.91244
129 4L3L 5FI 0.007813 0.42305 6.91244
130 3A23 GAL 0.0185 0.40145 6.91244
131 4GGZ BTN 0.0006245 0.45736 6.95652
132 4YRD 3IT 0.0003355 0.48885 7.37327
133 5IQT AKG 0.00002929 0.46944 7.37327
134 5IQT 6CU 0.00004397 0.43865 7.37327
135 3ZO7 K6H 0.01009 0.41001 7.44681
136 5FUI APY 0.02055 0.40141 7.57576
137 4GJY OGA 0.00000009927 0.6788 7.8341
138 4J25 OGA 0.0000000007437 0.78057 7.86026
139 4OB1 BUB 0.01896 0.40431 8.29493
140 2GC0 PAN 0.001461 0.42162 8.51064
141 1OFZ FUL 0.005164 0.4319 8.75576
142 1OFZ FUC 0.005474 0.43046 8.75576
143 5JSP DQY 0.00005449 0.53205 8.95522
144 4WVW SLT 0.005379 0.42945 9.02778
145 3MPB FRU 0.004395 0.41399 9.21659
146 1J3R 6PG 0.001413 0.4461 10.5263
147 5EPA AKG 0.00001981 0.54977 11.0599
148 4NPL AKG 0.0000001878 0.6582 11.5207
149 4QXB OGA 0.0005367 0.47195 11.5207
150 5CLO NS8 0.006703 0.42481 11.8644
151 4BKS X6C 0.01619 0.40682 12.3711
152 4B9K TG0 0.01735 0.40285 12.3711
153 1GP6 DH2 0.00002842 0.44207 12.4424
154 1GP6 SIN 0.00002842 0.44207 12.4424
155 1GP6 QUE 0.00003137 0.43411 12.4424
156 1A78 TDG 0.008261 0.41257 12.6866
157 1EPB REA 0.0004201 0.45071 12.8049
158 4GCZ FMN 0.001801 0.4106 12.9032
159 2PR5 FMN 0.002435 0.40545 13.6364
160 1N9L FMN 0.001785 0.41121 13.7615
161 5M0T AKG 0.00001665 0.56101 13.8249
162 5H9P TD2 0.01974 0.40002 13.9241
163 4BXF AKG 0.00002152 0.55181 14.2857
164 1MEX RAC 0.009753 0.40634 14.8837
165 3KV4 OGA 0.000823 0.47319 15.2074
166 3RDO BTN 0.002731 0.4233 15.6863
167 1WZ1 DNS 0.01745 0.40441 15.9292
168 4RLT FSE 0.004463 0.41794 22.1519
169 3HQR OGA 0.0000003237 0.60887 23.0415
170 5L9B AKG 0.0000005552 0.60716 23.0415
171 5L9V OGA 0.0000005759 0.60641 23.0415
172 4BQY FNT 0.0000007784 0.531 23.0415
173 4JZR 4JR 0.0003929 0.47852 23.1481
174 4BJ8 BTN 0.001643 0.42618 29.3651
175 5C5T AKG 0.00000000003661 0.81975 44.7368
Pocket No.: 2; Query (leader) PDB : 5HV0; Ligand: AKG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5hv0.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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