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Receptor
PDB id Resolution Class Description Source Keywords
1OGZ 2.3 Å EC: 5.3.3.1 CRYSTAL STRUCTURE OF 5-3-KETOSTEROID ISOMERASE MUTANTS P39A COMPLEXED WITH EQUILENIN FROM PSEUDOMONAS TESTOSTERONI COMAMONAS TESTOSTERONI KETOSTEROID ISOMERASE
Ref.: THE CONSERVED CIS-PRO39 RESIDUE PLAYS A CRUCIAL ROLE IN THE PROPER POSITIONING OF THE CATALYTIC BASE ASP38 IN KETOSTEROID ISOMERASE FROM COMAMONAS TESTOSTERONI. BIOCHEM.J. V. 375 297 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EQU A:1126;
Valid;
none;
Kd = 1.4 uM
266.334 C18 H18 O2 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OGZ 2.3 Å EC: 5.3.3.1 CRYSTAL STRUCTURE OF 5-3-KETOSTEROID ISOMERASE MUTANTS P39A COMPLEXED WITH EQUILENIN FROM PSEUDOMONAS TESTOSTERONI COMAMONAS TESTOSTERONI KETOSTEROID ISOMERASE
Ref.: THE CONSERVED CIS-PRO39 RESIDUE PLAYS A CRUCIAL ROLE IN THE PROPER POSITIONING OF THE CATALYTIC BASE ASP38 IN KETOSTEROID ISOMERASE FROM COMAMONAS TESTOSTERONI. BIOCHEM.J. V. 375 297 2003
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1OHS - 5SD C19 H28 O2 C[C@]12CCC....
2 5UGI - EQU C18 H18 O2 C[C@]12CCc....
3 1OHP - ESR C18 H26 O2 C[C@]12CC[....
4 1QJG - EQU C18 H18 O2 C[C@]12CCc....
5 1OGZ Kd = 1.4 uM EQU C18 H18 O2 C[C@]12CCc....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1OHS - 5SD C19 H28 O2 C[C@]12CCC....
2 5UGI - EQU C18 H18 O2 C[C@]12CCc....
3 1OHP - ESR C18 H26 O2 C[C@]12CC[....
4 1QJG - EQU C18 H18 O2 C[C@]12CCc....
5 1OGZ Kd = 1.4 uM EQU C18 H18 O2 C[C@]12CCc....
50% Homology Family (30)
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 6C17 - DNX C6 H4 N2 O5 c1cc(c(cc1....
6 1GS3 - EQU C18 H18 O2 C[C@]12CCc....
7 5KP1 - EQU C18 H18 O2 C[C@]12CCc....
8 1OHO - EQU C18 H18 O2 C[C@]12CCc....
9 1CQS - EQU C18 H18 O2 C[C@]12CCc....
10 3OWY - EQU C18 H18 O2 C[C@]12CCc....
11 5KP4 - 6VW C18 H26 O2 C[C@]12CC[....
12 3IPT - EQU C18 H18 O2 C[C@]12CCc....
13 1OH0 - EQU C18 H18 O2 C[C@]12CCc....
14 1OGX Kd = 0.81 uM EQU C18 H18 O2 C[C@]12CCc....
15 1E3V Kd = 45.74 uM DXC C24 H40 O4 C[C@H](CCC....
16 6C1J - DNX C6 H4 N2 O5 c1cc(c(cc1....
17 2PZV Kd = 135 uM IPH C6 H6 O c1ccc(cc1)....
18 3FZW - EQU C18 H18 O2 C[C@]12CCc....
19 6C1X - DNX C6 H4 N2 O5 c1cc(c(cc1....
20 3T8N - EDT C10 H16 N2 O8 C(CN(CC(=O....
21 1E3R - AND C19 H28 O2 C[C@]12CC[....
22 2INX - FFP C6 H4 F2 O c1cc(c(c(c....
23 3OWU - EQU C18 H18 O2 C[C@]12CCc....
24 5KP3 - EQU C18 H18 O2 C[C@]12CCc....
25 3OWS - EQU C18 H18 O2 C[C@]12CCc....
26 1OHS - 5SD C19 H28 O2 C[C@]12CCC....
27 5UGI - EQU C18 H18 O2 C[C@]12CCc....
28 1OHP - ESR C18 H26 O2 C[C@]12CC[....
29 1QJG - EQU C18 H18 O2 C[C@]12CCc....
30 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 : 1OGZ; Ligand: EQU; Similar sites found with APoc: 185
This union binding pocket(no: 1) in the query (biounit: 1ogz.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2X32 OTP None
2 2X34 UQ8 None
3 6BU0 IHP None
4 3STD MQ0 None
5 6CAY ERG None
6 3X00 ZOF ZOF EDN None
7 3X00 ZOF EDN ZOF None
8 2YG2 S1P None
9 1IS3 LAT None
10 3VV1 GAL FUC None
11 4PSB GA3 None
12 1C1L GAL BGC None
13 1QY1 PRZ None
14 5ML3 DL3 None
15 2YG2 FLC None
16 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
17 1KJ1 MAN None
18 4AZP A9M None
19 1N5S ADL None
20 3E2M E2M None
21 1QIN GIP None
22 5FLJ QUE None
23 3N0Y APC None
24 4YHQ G10 None
25 5NFB 8VT None
26 5FU3 BGC BGC BGC None
27 5HA0 LTD None
28 5IXG OTP None
29 5I0U DCY None
30 4NW6 2NS None
31 3FW4 CAQ None
32 2IFW ACE PHE LYS PHE PSA LEU AAR None
33 5BVE 4VG None
34 1LN1 DLP None
35 1SWG BTN None
36 3W9R A8S None
37 4K3H 1OM None
38 5D48 L96 None
39 5KWY C3S None
40 3H4V NAP None
41 2E56 MYR None
42 2FTB OLA None
43 4IMO PWZ None
44 4WG0 CHD None
45 5BVS EIC None
46 5C9J STE 1.6
47 2WKQ FMN 1.6
48 2V0U FMN 1.6
49 5FPX GLY SER SER HIS HIS HIS HIS HIS 1.76991
50 5A7C 5D4 1.76991
51 3M3E GAL A2G NPO 2.4
52 3QRC SCR 2.4
53 4GJ3 0XP 2.4
54 3AGC RCC 2.4
55 5LJB RTL 2.4
56 3KA2 2NC 2.4
57 2A4W BLM 2.4
58 2GJ5 VD3 3.2
59 5ANU 58T 3.2
60 4BJZ P3A 3.2
61 4BJZ FAD 3.2
62 2WSA 646 3.2
63 2WSA MYA 3.2
64 3OV6 MK0 3.2
65 5I8T LAC 3.2
66 5SVV FMN 3.2
67 3E85 BSU 4
68 1GP6 QUE 4
69 1GP6 DH2 4
70 1GP6 SIN 4
71 3NV3 GAL NAG MAN 4
72 5KD6 LBU 4
73 1RKD RIB 4
74 1RKD ADP 4
75 2Q7D ANP 4
76 4WVO 3UZ 4
77 5I60 67W 4
78 5KD6 6C7 4
79 5MZI FYK 4.8
80 5MZI FAD 4.8
81 6BYM HC3 4.8
82 1EWF PC1 4.8
83 3MTX PGT 4.8
84 3E8N ATP 4.8
85 3E8N VRA 4.8
86 6AD9 KK4 4.8
87 5BU3 4W9 4.8
88 5KEW 6SB 5.31915
89 1ULE GLA GAL NAG 5.6
90 2D6M LBT 5.6
91 3WV6 GAL BGC 5.6
92 2CM4 RCL 5.6
93 2WA4 069 5.6
94 1PMH MAN BMA BMA BMA BMA BMA 5.6
95 3HSS MLA 5.6
96 2Y88 2ER 5.6
97 4Q0P 0MK 5.6
98 4GYI ADP 5.6
99 2WT2 GAL NAG GAL NAG GAL NAG 5.6
100 3KFF ZBT 5.6
101 3KFF XBT 5.6
102 5DG2 GAL GLC 5.6
103 4WW7 AMP 5.6
104 4NV7 COA 5.6
105 2ZHL NAG GAL GAL NAG 5.6
106 3SAO NKN 5.6
107 1ZHX HC3 6.4
108 1OFZ FUC 6.4
109 2YMZ LAT 6.4
110 1T27 PCW 6.4
111 4ZU4 4TG 6.4
112 2A1L PCW 6.4
113 6FOF LAT 6.4
114 2AGC DAO 6.4
115 3FW9 SLX 6.66667
116 4J36 FAD 7.2
117 3P7N FMN 7.2
118 4OMJ 2TX 7.2
119 1OLM VTQ 7.2
120 2YC5 6BC 7.2
121 3PQB VGP 7.2
122 1OKE BOG 7.2
123 5IXH OTP 8
124 5H9Q TD2 8
125 3ZXE PGZ 8
126 3RUG DB6 8
127 4QDC ASD 8
128 5HZ5 65X 8
129 4XU6 TDA 8.57143
130 5BVB DOG 8.8
131 1EWJ BLM 8.8
132 1OW4 2AN 8.8
133 4J25 OGA 9.17031
134 4ONA UW1 9.6
135 3L9R L9R 9.6
136 3LVW GSH 9.6
137 4OIT MAN 9.73451
138 4OIT BMA 9.73451
139 3VHH VHH 9.7561
140 2BS5 BGC GAL FUC 10
141 1ODM ASV 10.4
142 1WUB OTP 10.4
143 3T50 FMN 10.4
144 4MNS 2AX 11.2
145 3Q8G PEE 11.2
146 3OZ2 OZ2 11.2
147 4YZC STU 11.2
148 3OKI OKI 11.2
149 5TBM 79A 11.3043
150 4NS0 PIO 12
151 3E8T UQ8 12
152 2HKA C3S 12
153 4P8K FAD 12
154 4P8K 38C 12
155 5MOB A8S 12
156 4JHG ZEA 12
157 5W75 SUC 12
158 1Z6K OAA 12
159 3STK PLM 12
160 5A5W GUO 12.8
161 5GLT BGC GAL NAG GAL 12.8
162 4LED XXR 12.8
163 6MPT C30 13.6
164 3ILR IXD 14.4
165 3ILR SGN 14.4
166 5LGD PLM 14.4
167 1WW5 SGA BGC 16.8
168 3WG3 A2G GAL NAG FUC 16.8
169 4J7Q B7N 16.8
170 2R0H CTO 17.6
171 5Y72 DST 17.6
172 1NWW HPN 18.4
173 5HGR 45D 18.4
174 4WO4 JLS 18.4
175 3A76 SPD 19.2
176 1ZOY UQ1 20
177 5TUX ECH 20
178 3RGA LSB 21.6
179 3RGA ILD 21.6
180 1OIJ AKG 21.6
181 5UI2 EQ3 23.2
182 5DJU FMN 29.5082
183 3PG7 PTY 36
184 5AIG VPR 37.6
185 2Z77 HE7 41.6
Pocket No.: 2; Query (leader) PDB : 1OGZ; Ligand: EQU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1ogz.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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