Receptor
PDB id Resolution Class Description Source Keywords
1UNB 1.5 Å EC: 1.14.20.1 DEACETOXYCEPHALOSPORIN C SYNTHASE COMPLEXED WITH 2-OXOGLUTARATE AND AMPICILLIN STREPTOMYCES CLAVULIGERUS OXIDOREDUCTASE ANTIBIOTIC BIOSYNTHESIS
Ref.: THE STRUCTURAL BASIS OF CEPHALOSPORIN FORMATION IN A MONONUCLEAR FERROUS ENZYME NAT.STRUCT.MOL.BIOL. V. 11 95 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:1311;
Valid;
none;
submit data
146.098 C5 H6 O5 C(CC(...
FE2 A:1310;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
PN1 A:1312;
Valid;
none;
submit data
349.405 C16 H19 N3 O4 S CC1([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UNB 1.5 Å EC: 1.14.20.1 DEACETOXYCEPHALOSPORIN C SYNTHASE COMPLEXED WITH 2-OXOGLUTARATE AND AMPICILLIN STREPTOMYCES CLAVULIGERUS OXIDOREDUCTASE ANTIBIOTIC BIOSYNTHESIS
Ref.: THE STRUCTURAL BASIS OF CEPHALOSPORIN FORMATION IN A MONONUCLEAR FERROUS ENZYME NAT.STRUCT.MOL.BIOL. V. 11 95 2004
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1HJG - KIV C5 H8 O3 CC(C)C(=O)....
2 1UOG - P1C C14 H19 N3 O6 S CC1=C(N2[C....
3 1E5I - AKG C5 H6 O5 C(CC(=O)O)....
4 1HJF - COI C6 H10 O3 CC(C)CC(=O....
5 1UOF - PNN C16 H18 N2 O4 S CC1([C@@H]....
6 1UNB - PN1 C16 H19 N3 O4 S CC1([C@@H]....
7 1UOB - PNN C16 H18 N2 O4 S CC1([C@@H]....
8 1RXG - AKG C5 H6 O5 C(CC(=O)O)....
9 1UO9 - SIN C4 H6 O4 O=C([O-])C....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1HJG - KIV C5 H8 O3 CC(C)C(=O)....
2 1UOG - P1C C14 H19 N3 O6 S CC1=C(N2[C....
3 1E5I - AKG C5 H6 O5 C(CC(=O)O)....
4 1HJF - COI C6 H10 O3 CC(C)CC(=O....
5 1UOF - PNN C16 H18 N2 O4 S CC1([C@@H]....
6 1UNB - PN1 C16 H19 N3 O4 S CC1([C@@H]....
7 1UOB - PNN C16 H18 N2 O4 S CC1([C@@H]....
8 1RXG - AKG C5 H6 O5 C(CC(=O)O)....
9 1UO9 - SIN C4 H6 O4 O=C([O-])C....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1HJG - KIV C5 H8 O3 CC(C)C(=O)....
2 1UOG - P1C C14 H19 N3 O6 S CC1=C(N2[C....
3 1E5I - AKG C5 H6 O5 C(CC(=O)O)....
4 1HJF - COI C6 H10 O3 CC(C)CC(=O....
5 1UOF - PNN C16 H18 N2 O4 S CC1([C@@H]....
6 1UNB - PN1 C16 H19 N3 O4 S CC1([C@@H]....
7 1UOB - PNN C16 H18 N2 O4 S CC1([C@@H]....
8 1RXG - AKG C5 H6 O5 C(CC(=O)O)....
9 1UO9 - SIN C4 H6 O4 O=C([O-])C....
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
Ligand no: 2; Ligand: PN1; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 AIC 1 1
2 PN1 1 1
3 PNN 0.565789 0.898305
4 IP1 0.5 0.84127
5 ZZ7 0.439024 0.803571
6 AIX 0.428571 0.818182
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UNB; Ligand: PN1; Similar sites found: 135
This union binding pocket(no: 1) in the query (biounit: 1unb.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KPE TM3 0.004936 0.45783 None
2 4F4S EFO 0.01663 0.42215 None
3 1QJC PNS 0.00003525 0.41335 1.26582
4 1Z03 OCH 0.01957 0.42061 1.28617
5 2WA4 069 0.00004635 0.53807 1.60772
6 4B7E OGA 0.0001372 0.53699 1.60772
7 1H2M OGA 0.0001778 0.52652 1.60772
8 2RL1 UD1 0.002248 0.40951 1.60772
9 1TV5 ORO 0.000406 0.46499 1.92926
10 3PUR 2HG 0.004091 0.45944 1.92926
11 1TV5 FMN 0.000001047 0.45627 1.92926
12 1TV5 A26 0.0002125 0.45533 1.92926
13 1TV5 N8E 0.00227 0.4295 1.92926
14 2R0N TGC 0.0003784 0.42342 1.92926
15 1V5F TPP 0.001984 0.40957 1.92926
16 1V5F FAD 0.001984 0.40957 1.92926
17 1V7R CIT 0.02317 0.44934 2.15054
18 1G8S MET 0.03124 0.41836 2.17391
19 2JIG PD2 0.000001419 0.43316 2.23214
20 2X32 OTP 0.005643 0.40782 2.23464
21 3PLN U5P 0.03193 0.40898 2.2508
22 4BG4 ADP 0.01298 0.40679 2.2508
23 2NLI LAC 0.0001879 0.40124 2.2508
24 3E8T UQ8 0.004027 0.41956 2.27273
25 4Q0P 0MK 0.00002691 0.44275 2.30769
26 1AUA BOG 0.01361 0.42903 2.36486
27 3IU9 T07 0.000007482 0.4338 2.43056
28 3OPT AKG 0.00156 0.48009 2.57235
29 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.00001878 0.41652 2.57235
30 4G87 UD1 0.00004815 0.4038 2.57235
31 1EJE FMN 0.01149 0.40262 2.60417
32 3MAG 3MA 0.01719 0.45677 2.60586
33 2OVD DAO 0.01391 0.4304 2.74725
34 2X34 UQ8 0.005133 0.40947 2.76243
35 3GX0 GDS 0.001757 0.42992 2.7907
36 2RHW C0E 0.00006883 0.41345 2.82686
37 3IPQ 965 0.0009707 0.40958 2.82686
38 1OFL NGK GCD 0.01264 0.42191 2.89389
39 2P8B NSK 0.000857 0.4083 2.89389
40 3UXL CFI 0.00002694 0.40288 2.89389
41 1T26 NAI 0.001056 0.40093 2.89389
42 1T26 GBD 0.001056 0.40093 2.89389
43 4IAE 1DX 0.00000419 0.43499 3.1746
44 3KV5 OGA 0.002056 0.47618 3.21543
45 1Z44 NPO 0.0208 0.46023 3.21543
46 2F2U M77 0.007671 0.42833 3.21543
47 3DGB MUC 0.00842 0.42238 3.21543
48 2OVW CBI 0.02383 0.41602 3.21543
49 4OOE FOM 0.01168 0.41591 3.21543
50 1VBI NAD 0.0006525 0.41485 3.21543
51 1E8G FAD 0.0008387 0.40355 3.21543
52 4KS1 2H8 0.00004088 0.40262 3.21543
53 3SHR CMP 0.03299 0.40063 3.21543
54 3F81 STT 0.01542 0.45193 3.27869
55 2Z9V PXM 0.02571 0.41336 3.53698
56 1SAY PYR 0.001094 0.40946 3.53698
57 3HB5 E2B 0.005235 0.40006 3.53698
58 2HKA C3S 0.01466 0.4012 3.84615
59 2Q8C AKG 0.0005967 0.50035 3.85852
60 3K37 BCZ 0.0000132 0.44095 3.85852
61 4NV7 COA 0.01227 0.43065 3.85852
62 3B6R ADP 0.01097 0.4136 3.85852
63 2Q37 3AL 0.0008741 0.48757 3.8674
64 1JL0 PUT 0.01705 0.40183 3.89222
65 2C1Q BTN 0.001676 0.44789 3.96825
66 4COQ SAN 0.01612 0.42591 4.04858
67 3A2Y TS5 0.00912 0.40979 4.06091
68 3Q8G PEE 0.01049 0.40183 4.18006
69 4JH6 FCN 0.02621 0.4097 4.34783
70 1C1L GAL BGC 0.0008495 0.50022 4.37956
71 1VJ7 GPX 0.01996 0.4187 4.50161
72 2RDQ AKG 0.00001736 0.4518 4.51389
73 2ZO9 MLI 0.00001008 0.54939 4.74453
74 1ONX ASP 0.0003739 0.43193 4.82315
75 1JQN DCO 0.0001041 0.4294 4.82315
76 3NNF AKG 0.00000007481 0.41972 4.82315
77 1SJD NPG 0.002323 0.41205 4.82315
78 1SJW NGV 0.0142 0.40556 4.86111
79 2IUW AKG 0.000004618 0.4128 5.04202
80 4J8T DOG 0.004833 0.43864 5.10949
81 5AYC BGC BMA 0.0001289 0.45672 5.14469
82 1SS4 GSH 0.008478 0.4877 5.22876
83 1SS4 CIT 0.04722 0.44576 5.22876
84 4OCT AKG 0.00001555 0.41423 5.40541
85 1V6A TRE 0.02258 0.42048 5.46624
86 4IXW IXW 0.02599 0.40904 5.51181
87 4BQY FNT 0.0281 0.42577 5.55556
88 3HQR OGA 0.000017 0.4187 5.69106
89 1AXD GGL CYW GLY 0.04482 0.40293 5.74163
90 3OYZ ACO 0.00001573 0.44106 5.78778
91 3HUJ AGH 0.007372 0.40488 6.06061
92 2RDT 2RD 0.00001442 0.43344 6.10932
93 4Q3S X7A 0.0005783 0.42415 6.10932
94 1Y42 TYR 0.02112 0.41733 6.10932
95 4OJ8 AKG 0.0002233 0.47876 6.14334
96 4OJ8 2TQ 0.0009736 0.44286 6.14334
97 3A6T 8OG 0.01017 0.41517 6.20155
98 1Q3Q ANP 0.0001704 0.40053 6.43087
99 4M8D 23J 0.03801 0.40511 6.46388
100 1VQ2 DDN 0.0001101 0.40852 6.73575
101 3KV4 OGA 0.004204 0.45725 6.75241
102 2ZHL NAG GAL GAL NAG 0.006481 0.47661 6.75676
103 2E56 MYR 0.001367 0.41499 6.94444
104 1DZK PRZ 0.006787 0.42347 7.00637
105 3G08 FEE 0.001965 0.43144 7.07071
106 3RUG DB6 0.001509 0.43072 7.07071
107 2PP3 LGT 0.01189 0.41225 7.3955
108 4PNI KQQ 0.004708 0.40162 7.3955
109 3U7Y FLC 0.01658 0.46621 7.61905
110 1EPB REA 0.004286 0.4329 7.92683
111 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.006416 0.41229 8.27815
112 4JNJ BTN 0.02085 0.4037 8.69565
113 2PR5 FMN 0.006563 0.41192 9.09091
114 2QLX RM4 0.04529 0.41508 9.25926
115 4ASJ N6A 0.00214 0.41642 9.89761
116 1WDA BAG 0.00596 0.43774 9.96785
117 1W6P NDG GAL 0.0102 0.42138 10.4478
118 3D2M COA 0.00007095 0.43405 10.6109
119 4CCN OGA 0.0006221 0.49914 11.4286
120 1JQ5 NAD 0.0001026 0.44088 11.8971
121 3QUG GIX 0.01447 0.42317 11.9048
122 4J25 OGA 0.000001222 0.41496 13.5371
123 2VWA PTY 0.03907 0.40308 14.8515
124 2IYG FMN 0.01172 0.41629 16.129
125 1SDW IYT 0.008377 0.42684 16.3987
126 4QYN RTL 0.0006012 0.40389 16.5414
127 1NVV GNP 0.00005588 0.41014 17.4699
128 4GGZ BTN 0.009469 0.42421 18.2609
129 1ODM ASV 0.0000001311 0.53617 20.5788
130 3K9W ADE 0.0007228 0.40578 29.9465
131 3K9W 4PS 0.0007228 0.40578 29.9465
132 5C3R AKG 0.0007857 0.51313 32.7974
133 5C3R HMU 0.0007857 0.51313 32.7974
134 1GP6 QUE 0.00001416 0.47078 34.4051
135 1GP6 SIN 0.00001019 0.47078 34.4051
Pocket No.: 2; Query (leader) PDB : 1UNB; Ligand: AKG; Similar sites found: 161
This union binding pocket(no: 2) in the query (biounit: 1unb.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KPE TM3 0.004337 0.45783 None
2 4F4S EFO 0.01487 0.42184 None
3 1KGI T4A 0.001405 0.40334 None
4 1Z03 OCH 0.01756 0.42061 1.28617
5 3AVS OGA 0.00005617 0.40112 1.28617
6 1Y0G 8PP 0.006368 0.40682 1.57068
7 2WA4 069 0.00003928 0.53807 1.60772
8 4B7E OGA 0.0001191 0.53699 1.60772
9 1H2M OGA 0.0001552 0.52652 1.60772
10 2RL1 UD1 0.00184 0.40951 1.60772
11 1YBH FAD 0.0007725 0.40714 1.60772
12 3E85 BSU 0.00101 0.43606 1.89873
13 2R0N TGC 0.000007917 0.4782 1.92926
14 1TV5 ORO 0.0003373 0.46499 1.92926
15 3PUR 2HG 0.003638 0.45944 1.92926
16 1TV5 FMN 0.000001067 0.45192 1.92926
17 1TV5 A26 0.0004479 0.4407 1.92926
18 1TV5 N8E 0.001692 0.43145 1.92926
19 1V5F FAD 0.0009434 0.42456 1.92926
20 1V5F TPP 0.0009434 0.42456 1.92926
21 4KQL 1SG 0.0003702 0.40215 1.92926
22 3ZJX BOG 0.03546 0.40865 2.07612
23 1V7R CIT 0.001316 0.51733 2.15054
24 1G8S MET 0.0266 0.41938 2.17391
25 2JIG PD2 0.000001181 0.44741 2.23214
26 2X32 OTP 0.006908 0.40902 2.23464
27 3PLN U5P 0.02918 0.40837 2.2508
28 2NLI LAC 0.0002339 0.40558 2.2508
29 4BG4 ADP 0.01331 0.40372 2.2508
30 4IVG ANP 0.0001733 0.40154 2.2508
31 3E8T UQ8 0.003924 0.42505 2.27273
32 4Q0P 0MK 0.00008301 0.43711 2.30769
33 3IU9 T07 0.00004024 0.42397 2.43056
34 2P2V CSF 0.0001074 0.40662 2.43056
35 3OPT AKG 0.001377 0.48009 2.57235
36 1K97 ASP 0.0002133 0.41979 2.57235
37 1K97 CIR 0.0002133 0.41979 2.57235
38 2NCD ADP 0.02459 0.41624 2.57235
39 2IMP NAI 0.0003538 0.41263 2.57235
40 4DEM YS4 0.0004978 0.40992 2.57235
41 1EJE FMN 0.009816 0.40262 2.60417
42 3MAG SAH 0.005757 0.40802 2.60586
43 2OVD DAO 0.01249 0.4304 2.74725
44 2X34 UQ8 0.005195 0.41414 2.76243
45 3GX0 GDS 0.001478 0.42978 2.7907
46 4TMK T5A 0.001776 0.40661 2.8169
47 4OYA 1VE 0.0003416 0.42236 2.89389
48 2BLE 5GP 0.0001253 0.41243 2.89389
49 1T26 NAI 0.001402 0.40331 2.89389
50 1T26 GBD 0.001402 0.40331 2.89389
51 3UXL CFI 0.001249 0.40257 2.89389
52 4KCF AKM 0.0001774 0.4013 2.89389
53 1KW6 BPY 0.0001611 0.41135 3.08219
54 4IAE 1DX 0.0001387 0.4034 3.1746
55 3KV5 OGA 0.001832 0.47618 3.21543
56 1Z44 NPO 0.01889 0.46023 3.21543
57 4OOE FOM 0.01031 0.41591 3.21543
58 1I2B NAD 0.001443 0.413 3.21543
59 1I2B UPG 0.001443 0.413 3.21543
60 1I2B USQ 0.001443 0.413 3.21543
61 1E8G FAD 0.000866 0.40907 3.21543
62 4KS1 2H8 0.00006453 0.40539 3.21543
63 2OVW CBI 0.03651 0.40365 3.21543
64 1E8G FCR 0.001356 0.40267 3.21543
65 3DGB MUC 0.02174 0.40241 3.21543
66 2F2U M77 0.02894 0.40071 3.21543
67 3SHR CMP 0.02905 0.40063 3.21543
68 1BDB NAD 0.00009666 0.42336 3.2491
69 3F81 STT 0.01385 0.45193 3.27869
70 2Z9V PXM 0.02274 0.41336 3.53698
71 1SAY PYR 0.002884 0.40312 3.53698
72 3HB5 E2B 0.004345 0.40006 3.53698
73 1N5S ADL 0.0002712 0.40058 3.57143
74 4NPL AKG 0.000004022 0.40843 3.6
75 2HKA C3S 0.01287 0.4012 3.84615
76 2Q8C AKG 0.0005252 0.50035 3.85852
77 3K37 BCZ 0.0001141 0.42435 3.85852
78 3B6R ADP 0.01046 0.41199 3.85852
79 2FCU AKG 0.00001392 0.40716 3.85852
80 2Q37 3AL 0.01153 0.43184 3.8674
81 1JL0 PUT 0.01552 0.40183 3.89222
82 2C1Q BTN 0.001348 0.44931 3.96825
83 4COQ SAN 0.01452 0.42591 4.04858
84 3Q8G PEE 0.007521 0.41239 4.18006
85 4JH6 FCN 0.02351 0.4097 4.34783
86 1O68 KIV 0.04102 0.40094 4.36364
87 1C1L GAL BGC 0.0007522 0.50022 4.37956
88 2RDQ AKG 0.00001426 0.46638 4.51389
89 2ZO9 MLI 0.000008217 0.54939 4.74453
90 3NNF AKG 0.00000006188 0.4341 4.82315
91 1JQN DCO 0.000074 0.43023 4.82315
92 1SJD NPG 0.003829 0.4019 4.82315
93 1SJW NGV 0.01226 0.40556 4.86111
94 2IUW AKG 0.000003877 0.42619 5.04202
95 4J8T DOG 0.004259 0.43859 5.10949
96 5AYC BGC BMA 0.0001027 0.45672 5.14469
97 1SS4 GSH 0.008321 0.48509 5.22876
98 1SS4 CIT 0.04377 0.44576 5.22876
99 4OCT AKG 0.00001312 0.42691 5.40541
100 1HV9 UD1 0.000008432 0.42759 5.46624
101 1V6A TRE 0.02003 0.42048 5.46624
102 4IXW IXW 0.0229 0.40904 5.51181
103 4BQY FNT 0.02816 0.42328 5.55556
104 3HQR OGA 0.00001429 0.43171 5.69106
105 1AXD GGL CYW GLY 0.04062 0.40293 5.74163
106 3OYZ ACO 0.000334 0.40223 5.78778
107 4Q3S X7A 0.0002628 0.43195 6.10932
108 1Y42 TYR 0.0215 0.41449 6.10932
109 2RDT FMN 0.0001064 0.41061 6.10932
110 4OJ8 AKG 0.0001883 0.47876 6.14334
111 4OJ8 2TQ 0.0008455 0.44245 6.14334
112 3A6T 8OG 0.008945 0.41517 6.20155
113 1Q3Q ANP 0.0001522 0.40855 6.43087
114 4M8D 23J 0.0343 0.40511 6.46388
115 2Z77 HE7 0.0008683 0.40942 6.47482
116 1VQ2 DDN 0.0004427 0.40017 6.73575
117 3KV4 OGA 0.003739 0.45725 6.75241
118 2ZHL NAG GAL GAL NAG 0.005795 0.47661 6.75676
119 2E56 MYR 0.0008265 0.42912 6.94444
120 1DZK PRZ 0.006187 0.42268 7.00637
121 3G08 FEE 0.001788 0.43858 7.07071
122 3RUG DB6 0.001355 0.43821 7.07071
123 2PP3 LGT 0.002306 0.43872 7.3955
124 4PNI KQQ 0.003903 0.40162 7.3955
125 3U7Y FLC 0.0151 0.46621 7.61905
126 1EPB REA 0.003743 0.4329 7.92683
127 3E2M E2M 0.01539 0.40002 8.10811
128 3L9R L9R 0.004428 0.40802 8.16327
129 3OIG NAD 0.0003096 0.4025 8.27068
130 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.005447 0.41229 8.27815
131 4Q0A 4OA 0.009563 0.40305 8.27815
132 1PEA ACM 0.03548 0.42358 8.36013
133 2JBZ COA 0.00009415 0.40432 8.39161
134 4JNJ BTN 0.01851 0.4037 8.69565
135 1EXB NDP 0.00007794 0.42581 8.73786
136 3A1I UNU 0.006369 0.42915 9.00322
137 1ZK4 NAP 0.000379 0.41183 9.16335
138 1ZK4 AC0 0.000379 0.41183 9.16335
139 2QLX RM4 0.04074 0.41508 9.25926
140 4ASJ N6A 0.002188 0.41322 9.89761
141 1WDA BAG 0.00518 0.43774 9.96785
142 3H7J PPY 0.0001275 0.40905 10.2881
143 1W6P NDG GAL 0.007948 0.41199 10.4478
144 3D2M COA 0.001661 0.40327 10.6109
145 4CCN OGA 0.0005476 0.49914 11.4286
146 3QUG GIX 0.01291 0.42317 11.9048
147 3VQ2 LP4 LP5 MYR DAO 0.004052 0.41482 12.5
148 4J25 OGA 0.000001026 0.42815 13.5371
149 2VWA PTY 0.03556 0.40308 14.8515
150 2IYG FMN 0.01518 0.40898 16.129
151 1SDW IYT 0.007399 0.42684 16.3987
152 4QYN RTL 0.0007383 0.40947 16.5414
153 1NVU GTP 0.00008463 0.41308 17.4699
154 4GGZ BTN 0.008372 0.42421 18.2609
155 1ODM ASV 0.0000001388 0.55215 20.5788
156 3K9W 4PS 0.001205 0.40564 29.9465
157 3K9W ADE 0.001205 0.40564 29.9465
158 5C3R AKG 0.0008027 0.50961 32.7974
159 5C3R HMU 0.0008027 0.50961 32.7974
160 1GP6 SIN 0.00001022 0.48423 34.4051
161 1GP6 QUE 0.00001506 0.48322 34.4051
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