Receptor
PDB id Resolution Class Description Source Keywords
1OGX 2 Å EC: 5.3.3.1 HIGH RESOLUTION CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE MUTANT D40N(D38N, TI NUMBERING) FROM PSEUDOMONAS PUTIDA C OMPLEXED WITH EQUILENIN AT 2.0 A RESOLUTION. PSEUDOMONAS PUTIDA ISOMERASE KETOSTEROID ISOMERASE KSI EQUILENIN PI LBHB
Ref.: DETECTION OF LARGE PKA PERTURBATION OF AN INHIBITOR AND A CATALYTIC GROUP AT AN ENZYME ACTIVE SITE, A MECHANISTIC BASIS FOR CATALYTIC POWER OF MANY ENZYMES J.BIOL.CHEM. V. 275 41100 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EQU A:1128;
B:1328;
Valid;
Valid;
none;
none;
Kd = 0.81 uM
266.334 C18 H18 O2 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OGX 2 Å EC: 5.3.3.1 HIGH RESOLUTION CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE MUTANT D40N(D38N, TI NUMBERING) FROM PSEUDOMONAS PUTIDA C OMPLEXED WITH EQUILENIN AT 2.0 A RESOLUTION. PSEUDOMONAS PUTIDA ISOMERASE KETOSTEROID ISOMERASE KSI EQUILENIN PI LBHB
Ref.: DETECTION OF LARGE PKA PERTURBATION OF AN INHIBITOR AND A CATALYTIC GROUP AT AN ENZYME ACTIVE SITE, A MECHANISTIC BASIS FOR CATALYTIC POWER OF MANY ENZYMES J.BIOL.CHEM. V. 275 41100 2000
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3CPO - FP2 C6 H5 F O c1ccc(c(c1....
2 1W6Y Kd = 4.4 uM EQU C18 H18 O2 C[C@]12CCc....
3 5AI1 Kd = 3.4 uM EQU C18 H18 O2 C[C@]12CCc....
4 5G2G Kd = 0.9 uM EQU C18 H18 O2 C[C@]12CCc....
5 1GS3 - EQU C18 H18 O2 C[C@]12CCc....
6 5KP1 - EQU C18 H18 O2 C[C@]12CCc....
7 1OHO - EQU C18 H18 O2 C[C@]12CCc....
8 1CQS - EQU C18 H18 O2 C[C@]12CCc....
9 3OWY - EQU C18 H18 O2 C[C@]12CCc....
10 5KP4 - 6VW C18 H26 O2 C[C@]12CC[....
11 3IPT - EQU C18 H18 O2 C[C@]12CCc....
12 1OH0 - EQU C18 H18 O2 C[C@]12CCc....
13 1OGX Kd = 0.81 uM EQU C18 H18 O2 C[C@]12CCc....
14 1E3V Kd = 45.74 uM DXC C24 H40 O4 C[C@H](CCC....
15 2PZV Kd = 135 uM IPH C6 H6 O c1ccc(cc1)....
16 3FZW - EQU C18 H18 O2 C[C@]12CCc....
17 3T8N - EDT C10 H16 N2 O8 C(CN(CC(=O....
18 1E3R - AND C19 H28 O2 C[C@]12CC[....
19 2INX - FFP C6 H4 F2 O c1cc(c(c(c....
20 3OWU - EQU C18 H18 O2 C[C@]12CCc....
21 5KP3 - EQU C18 H18 O2 C[C@]12CCc....
22 3OWS - EQU C18 H18 O2 C[C@]12CCc....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3CPO - FP2 C6 H5 F O c1ccc(c(c1....
2 1W6Y Kd = 4.4 uM EQU C18 H18 O2 C[C@]12CCc....
3 5AI1 Kd = 3.4 uM EQU C18 H18 O2 C[C@]12CCc....
4 5G2G Kd = 0.9 uM EQU C18 H18 O2 C[C@]12CCc....
5 1GS3 - EQU C18 H18 O2 C[C@]12CCc....
6 5KP1 - EQU C18 H18 O2 C[C@]12CCc....
7 1OHO - EQU C18 H18 O2 C[C@]12CCc....
8 1CQS - EQU C18 H18 O2 C[C@]12CCc....
9 3OWY - EQU C18 H18 O2 C[C@]12CCc....
10 5KP4 - 6VW C18 H26 O2 C[C@]12CC[....
11 3IPT - EQU C18 H18 O2 C[C@]12CCc....
12 1OH0 - EQU C18 H18 O2 C[C@]12CCc....
13 1OGX Kd = 0.81 uM EQU C18 H18 O2 C[C@]12CCc....
14 1E3V Kd = 45.74 uM DXC C24 H40 O4 C[C@H](CCC....
15 2PZV Kd = 135 uM IPH C6 H6 O c1ccc(cc1)....
16 3FZW - EQU C18 H18 O2 C[C@]12CCc....
17 3T8N - EDT C10 H16 N2 O8 C(CN(CC(=O....
18 1E3R - AND C19 H28 O2 C[C@]12CC[....
19 2INX - FFP C6 H4 F2 O c1cc(c(c(c....
20 3OWU - EQU C18 H18 O2 C[C@]12CCc....
21 5KP3 - EQU C18 H18 O2 C[C@]12CCc....
22 3OWS - EQU C18 H18 O2 C[C@]12CCc....
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CPO - FP2 C6 H5 F O c1ccc(c(c1....
2 1W6Y Kd = 4.4 uM EQU C18 H18 O2 C[C@]12CCc....
3 5AI1 Kd = 3.4 uM EQU C18 H18 O2 C[C@]12CCc....
4 5G2G Kd = 0.9 uM EQU C18 H18 O2 C[C@]12CCc....
5 1GS3 - EQU C18 H18 O2 C[C@]12CCc....
6 5KP1 - EQU C18 H18 O2 C[C@]12CCc....
7 1OHO - EQU C18 H18 O2 C[C@]12CCc....
8 1CQS - EQU C18 H18 O2 C[C@]12CCc....
9 3OWY - EQU C18 H18 O2 C[C@]12CCc....
10 5KP4 - 6VW C18 H26 O2 C[C@]12CC[....
11 3IPT - EQU C18 H18 O2 C[C@]12CCc....
12 1OH0 - EQU C18 H18 O2 C[C@]12CCc....
13 1OGX Kd = 0.81 uM EQU C18 H18 O2 C[C@]12CCc....
14 1E3V Kd = 45.74 uM DXC C24 H40 O4 C[C@H](CCC....
15 2PZV Kd = 135 uM IPH C6 H6 O c1ccc(cc1)....
16 3FZW - EQU C18 H18 O2 C[C@]12CCc....
17 3T8N - EDT C10 H16 N2 O8 C(CN(CC(=O....
18 1E3R - AND C19 H28 O2 C[C@]12CC[....
19 2INX - FFP C6 H4 F2 O c1cc(c(c(c....
20 3OWU - EQU C18 H18 O2 C[C@]12CCc....
21 5KP3 - EQU C18 H18 O2 C[C@]12CCc....
22 3OWS - EQU C18 H18 O2 C[C@]12CCc....
23 1OHS - 5SD C19 H28 O2 C[C@]12CCC....
24 1OHP - ESR C18 H26 O2 C[C@]12CC[....
25 1QJG - EQU C18 H18 O2 C[C@]12CCc....
26 1OGZ Kd = 1.4 uM EQU C18 H18 O2 C[C@]12CCc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EQU; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 EQU 1 1
2 17M 0.56338 0.837838
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OGX; Ligand: EQU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1ogx.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1OGX; Ligand: EQU; Similar sites found: 144
This union binding pocket(no: 2) in the query (biounit: 1ogx.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MNS 2AX 0.001757 0.47374 None
2 1T27 PCW 0.004979 0.44624 None
3 1C1L GAL BGC 0.003633 0.43489 None
4 1QY1 PRZ 0.002887 0.43259 None
5 2X32 OTP 0.01261 0.42954 None
6 2XK9 XK9 0.008382 0.42769 None
7 4OCT AKG 0.004866 0.42067 None
8 2CM4 RCL 0.0005102 0.42014 None
9 4EKV BTN 0.004697 0.41691 None
10 1DZK PRZ 0.00306 0.41445 None
11 1Y9Q MED 0.01062 0.41348 None
12 4WN5 MVC 0.008251 0.41305 None
13 1UNQ 4IP 0.01309 0.41094 None
14 3FUR Z12 0.02898 0.41033 None
15 4K7O EKZ 0.01813 0.40698 None
16 5U9J GER 0.01565 0.4051 None
17 4BJ8 BTN 0.007769 0.40497 None
18 1BAI 0Q4 0.01797 0.40431 None
19 2R0H CTO 0.01784 0.40226 None
20 4Q0K GA3 0.008393 0.4013 None
21 3STD MQ0 0.0008633 0.40056 None
22 3RDO BTN 0.005647 0.40907 0.763359
23 2X4Z X4Z 0.005322 0.43617 1.52672
24 5LJB RTL 0.005614 0.41734 1.52672
25 1KJ1 MAN 0.00625 0.42552 1.83486
26 1ZB6 DIN 0.00285 0.44267 2.29008
27 1ZB6 GST 0.003053 0.44267 2.29008
28 2ET1 GLV 0.005518 0.42967 2.29008
29 3W68 VIV 0.004699 0.4245 2.29008
30 4RFR RHN 0.003752 0.42351 2.29008
31 2GJ5 VD3 0.01839 0.41301 2.29008
32 5KEW 6SB 0.001259 0.41076 2.29008
33 2CER PGI 0.01975 0.40484 2.29008
34 5HCY 60D 0.02749 0.40898 2.41692
35 5FU3 BGC BGC BGC 0.003669 0.43959 2.83019
36 5BU3 4W9 0.01179 0.40413 3.05344
37 4MP8 NAD 0.03216 0.4019 3.05344
38 4OMJ 2TX 0.0007836 0.47535 3.81679
39 4YZC STU 0.002859 0.45175 3.81679
40 3BRN SRO 0.003215 0.44278 3.81679
41 5I0U DCY 0.001962 0.41808 3.81679
42 1ULE GLA GAL NAG 0.007852 0.41556 3.81679
43 3TDV GDP 0.002144 0.41426 3.81679
44 1F5F DHT 0.02448 0.40972 3.81679
45 2A19 ANP 0.01187 0.40229 3.81679
46 5JNN 6LM 0.0157 0.40149 3.81679
47 2R5V HHH 0.0103 0.40113 3.81679
48 5DQ8 FLF 0.01663 0.40031 3.81679
49 1I7M PUT 0.002747 0.45286 4.58015
50 4N1T 2GD 0.004125 0.44034 4.58015
51 2TPS TPS 0.003217 0.43714 4.58015
52 1Y0G 8PP 0.0112 0.42861 4.58015
53 4UWJ 7L5 0.02442 0.42536 4.58015
54 4UWJ MYA 0.02442 0.42536 4.58015
55 3TL1 JRO 0.006963 0.42273 4.58015
56 3MTX PGT 0.01142 0.41761 4.58015
57 4C2V YJA 0.0104 0.41706 4.58015
58 4J7Q B7N 0.01452 0.41597 4.58015
59 5A3T MMK 0.01479 0.41094 4.58015
60 2AGC DAO 0.01085 0.40846 4.58015
61 5IXG OTP 0.034 0.40679 4.58015
62 3PUR 2HG 0.01767 0.40479 4.58015
63 3TAY MN0 0.01732 0.40376 4.58015
64 5LXC 7AA 0.007882 0.40253 4.58015
65 3B00 16A 0.0122 0.40172 4.58015
66 1M0W ANP 0.008962 0.40001 4.58015
67 2YMZ LAT 0.001736 0.48178 4.61538
68 1EWJ BLM 0.01997 0.40338 4.7619
69 3SAO NKN 0.0003342 0.46439 5.34351
70 4PSB GA3 0.00487 0.43806 5.34351
71 5IXH OTP 0.01154 0.42796 5.34351
72 3LVW GSH 0.01396 0.41789 5.34351
73 2A4W BLM 0.009877 0.41681 5.34351
74 2Y2B AH0 0.01502 0.40753 5.34351
75 1SWG BTN 0.01104 0.40192 5.46875
76 3T2W BTN 0.007599 0.41149 5.7377
77 5FLJ QUE 0.00143 0.44864 6.10687
78 4GYI ADP 0.001248 0.44349 6.10687
79 4L4J NAG NAG BMA MAN NAG 0.003781 0.43573 6.10687
80 5IH1 GDP 0.01781 0.42352 6.10687
81 5IH1 6BQ 0.01905 0.42203 6.10687
82 3JRS A8S 0.00499 0.42153 6.10687
83 5L2J 6UL 0.03099 0.4199 6.10687
84 5L2J 70E 0.03261 0.4199 6.10687
85 2Y88 2ER 0.01626 0.41462 6.10687
86 3IS2 FAD 0.01797 0.40431 6.10687
87 1HG4 LPP 0.02004 0.40072 6.10687
88 3AQZ BGC BGC BGC BGC BGC BGC 0.001758 0.43086 6.60377
89 5ML3 DL3 0.001316 0.46949 6.87023
90 1EPB REA 0.0004524 0.45065 6.87023
91 2ZHL NAG GAL GAL NAG 0.003251 0.42429 6.87023
92 4Q5M ROC 0.01157 0.41734 6.87023
93 5CFQ 1SY 0.02667 0.40078 6.87023
94 4NS0 PIO 0.0004983 0.49379 7.63359
95 5BYZ 4WE 0.00235 0.44953 7.63359
96 3G08 FEE 0.0275 0.41679 7.63359
97 3VQ2 LP4 LP5 MYR DAO 0.02683 0.4095 7.63359
98 3C0G 3AM 0.006371 0.40216 7.63359
99 3KDJ A8S 0.003193 0.40128 7.63359
100 5EOB 5QQ 0.004345 0.45721 7.83699
101 5MOB A8S 0.003037 0.43037 8.39695
102 3PQB VGP 0.006413 0.41646 8.39695
103 4X6F 3XU 0.02261 0.41051 8.39695
104 4GCZ FMN 0.007985 0.40841 8.39695
105 5MY8 RXZ 0.01264 0.40745 8.39695
106 2WA4 069 0.008409 0.40521 8.39695
107 3S43 478 0.01382 0.41111 9.09091
108 2XMY CDK 0.0145 0.43663 9.16031
109 5HA0 LTD 0.004238 0.43146 9.16031
110 2WSA 646 0.03245 0.42681 9.16031
111 2WSA MYA 0.03245 0.42681 9.16031
112 3Q8G PEE 0.003113 0.46543 9.92366
113 3ZGJ RMN 0.003747 0.43619 9.92366
114 4QCK ASD 0.001827 0.43117 9.92366
115 3DNT ATP 0.01455 0.40305 9.92366
116 1MXH NAP 0.009907 0.42837 10.687
117 5SVV FMN 0.00731 0.41204 10.687
118 4ZXA H8N 0.01425 0.40268 10.687
119 4JNJ BTN 0.008298 0.40152 11.3043
120 2HZQ STR 0.001027 0.467 11.4504
121 4P7X YCP 0.000532 0.4602 11.4504
122 4P7X AKG 0.000532 0.4602 11.4504
123 1GT4 UNA 0.001098 0.43302 11.4504
124 5N87 N66 0.009479 0.42507 11.4504
125 3P7N FMN 0.001076 0.41994 12.9771
126 1WUB OTP 0.004216 0.44985 13.7405
127 5AIG VPR 0.001027 0.45265 14.4
128 2YNE YNE 0.02402 0.43436 15.2672
129 2YNE NHW 0.02402 0.43436 15.2672
130 4FFG 0U8 0.01261 0.40641 16.0305
131 4FFG LBS 0.01355 0.40395 16.0305
132 4D4U FUC GAL 0.01727 0.41012 16.7939
133 4XBT 3ZQ 0.0002933 0.472 18.3206
134 4XBT FLC 0.0004418 0.46388 18.3206
135 3RE4 TO1 0.004356 0.40754 18.3206
136 4QDC ASD 0.0007207 0.45184 19.084
137 4Z28 BTN 0.006889 0.41351 19.8473
138 4QDF 30Q 0.006234 0.40076 19.8473
139 3AMN CBK 0.01897 0.40049 20.6107
140 3AMN CBI 0.01897 0.40049 20.6107
141 5UI2 EQ3 0.02507 0.4032 22.1374
142 5HGR 45D 0.02804 0.4008 35.8779
143 3RGA LSB 0.0000002538 0.58886 45.8015
144 3RGA ILD 0.0002746 0.48406 45.8015
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