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Receptor
PDB id Resolution Class Description Source Keywords
3FW4 2.3 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF SIDEROCALIN (NGAL, LIPOCALIN 2) COMPLEX FERRIC CATECHOL HOMO SAPIENS 8-STRANDED ANTI-PARALLEL BETA BARREL 310-HELIX GLYCOPROTEIPYRROLIDONE CARBOXYLIC ACID SECRETED TRANSPORT PROTEIN
Ref.: IRON TRAFFICS IN CIRCULATION BOUND TO A SIDEROCALIN (NGAL)-CATECHOL COMPLEX. NAT.CHEM.BIOL. V. 6 602 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAQ A:180;
C:180;
Valid;
Valid;
none;
none;
Kd = 0.4 nM
110.111 C6 H6 O2 c1ccc...
CL A:183;
A:187;
A:188;
A:189;
A:190;
B:180;
B:181;
C:192;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
FE A:179;
B:179;
C:179;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
GOL A:184;
A:185;
A:186;
C:185;
C:186;
C:187;
C:188;
C:189;
C:190;
C:191;
C:3731;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NA A:181;
A:182;
C:181;
C:182;
C:183;
C:184;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FW4 2.3 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF SIDEROCALIN (NGAL, LIPOCALIN 2) COMPLEX FERRIC CATECHOL HOMO SAPIENS 8-STRANDED ANTI-PARALLEL BETA BARREL 310-HELIX GLYCOPROTEIPYRROLIDONE CARBOXYLIC ACID SECRETED TRANSPORT PROTEIN
Ref.: IRON TRAFFICS IN CIRCULATION BOUND TO A SIDEROCALIN (NGAL)-CATECHOL COMPLEX. NAT.CHEM.BIOL. V. 6 602 2010
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3FW5 - MCT C7 H8 O2 Cc1ccc(c(c....
2 4ZHG Kd = 29 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
3 1L6M Kd = 7.9 nM DBH C7 H6 O4 c1cc(c(c(c....
4 4ZHF Kd = 22 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
5 4ZHH Kd = 13 nM SM 4OL n/a n/a
6 4ZHC Kd = 13 nM TC2 C26 H29 N5 O9 c1cc(c(c(c....
7 1QQS - DKA C10 H20 O2 CCCCCCCCCC....
8 1X89 - CM1 C36 H51 Fe N5 O12 C[C@H]1CC(....
9 3FW4 Kd = 0.4 nM CAQ C6 H6 O2 c1ccc(c(c1....
10 1X71 - FE DB1 n/a n/a
11 4ZHD - 4PU Pu [Pu+4]
12 1X8U - CM2 C35 H49 Fe N5 O12 c1ccc2c(c1....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4MVK - ACE VAL PHE PHE ALA GLU ASP NH2 n/a n/a
2 4IAX Kd = 0.273 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
3 4IAW Kd = 0.234 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
4 3DSZ Kd = 17.1 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
5 3FW5 - MCT C7 H8 O2 Cc1ccc(c(c....
6 4ZHG Kd = 29 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
7 1L6M Kd = 7.9 nM DBH C7 H6 O4 c1cc(c(c(c....
8 4ZHF Kd = 22 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
9 4ZHH Kd = 13 nM SM 4OL n/a n/a
10 4ZHC Kd = 13 nM TC2 C26 H29 N5 O9 c1cc(c(c(c....
11 1QQS - DKA C10 H20 O2 CCCCCCCCCC....
12 1X89 - CM1 C36 H51 Fe N5 O12 C[C@H]1CC(....
13 3FW4 Kd = 0.4 nM CAQ C6 H6 O2 c1ccc(c(c1....
14 1X71 - FE DB1 n/a n/a
15 4ZHD - 4PU Pu [Pu+4]
16 1X8U - CM2 C35 H49 Fe N5 O12 c1ccc2c(c1....
17 6GR0 Kd = 88 pM F8W C34 H50 N6 O11 c1cc(c(cc1....
18 3CBC - DBS C10 H11 N O6 c1cc(c(c(c....
19 5NKN Kd = 120 pM LOC C22 H25 N O6 CC(=O)N[C@....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 4MVK - ACE VAL PHE PHE ALA GLU ASP NH2 n/a n/a
2 4IAX Kd = 0.273 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
3 4IAW Kd = 0.234 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
4 3DSZ Kd = 17.1 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
5 3FW5 - MCT C7 H8 O2 Cc1ccc(c(c....
6 4ZHG Kd = 29 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
7 1L6M Kd = 7.9 nM DBH C7 H6 O4 c1cc(c(c(c....
8 4ZHF Kd = 22 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
9 4ZHH Kd = 13 nM SM 4OL n/a n/a
10 4ZHC Kd = 13 nM TC2 C26 H29 N5 O9 c1cc(c(c(c....
11 1QQS - DKA C10 H20 O2 CCCCCCCCCC....
12 1X89 - CM1 C36 H51 Fe N5 O12 C[C@H]1CC(....
13 3FW4 Kd = 0.4 nM CAQ C6 H6 O2 c1ccc(c(c1....
14 1X71 - FE DB1 n/a n/a
15 4ZHD - 4PU Pu [Pu+4]
16 1X8U - CM2 C35 H49 Fe N5 O12 c1ccc2c(c1....
17 6GR0 Kd = 88 pM F8W C34 H50 N6 O11 c1cc(c(cc1....
18 3CBC - DBS C10 H11 N O6 c1cc(c(c(c....
19 5NKN Kd = 120 pM LOC C22 H25 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CAQ; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 CAQ 1 1
2 2AF 0.526316 0.6
3 JZ0 0.5 0.722222
4 FP2 0.5 0.619048
5 5VL 0.5 0.75
6 HTS 0.5 0.714286
7 2BR 0.5 0.619048
8 6X8 0.5 0.619048
9 2CH 0.5 0.619048
10 PYG 0.421053 0.85
11 IP0 0.416667 0.65
12 0R0 0.416667 0.619048
13 NK 0.416667 0.736842
14 JZ3 0.416667 0.75
15 JZ1 0.416667 0.619048
16 SAL 0.4 0.681818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FW4; Ligand: CAQ; Similar sites found with APoc: 296
This union binding pocket(no: 1) in the query (biounit: 3fw4.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3QRC SCR None
2 5TPV TYD None
3 1QKQ MAN None
4 5K21 6QF None
5 1Y52 BTN None
6 1A78 TDG None
7 6FA4 D1W None
8 3ZO7 K6H None
9 3WUD GLC GAL None
10 4WVW SLT None
11 3F5A SIA GAL NAG None
12 5ACM MBT None
13 1WBI BTN None
14 5BVB DOG None
15 1DZT ATY None
16 5J75 6GQ None
17 3VHH VHH None
18 1IS3 LAT None
19 4Y24 TD2 None
20 2ZHL NAG GAL GAL NAG None
21 2P7Q GG6 None
22 2OVW CBI 1.1236
23 4JH6 FCN 1.44928
24 4QYN RTL 1.50376
25 5D9G GLU ASN LEU TYR PHE GLN 1.68539
26 3T2W BTN 1.68539
27 5C5T AKG 1.68539
28 2JIG PD2 1.68539
29 5KD6 LBU 1.68539
30 2ZMF CMP 1.68539
31 2YKL NLD 1.85185
32 4EKV BTN 1.88679
33 4MA6 28E 1.91083
34 2D6M LBT 2.24719
35 3WV6 GAL BGC 2.24719
36 5I0U DCY 2.24719
37 3B6R ADP 2.24719
38 5D48 L96 2.24719
39 5TZO 7V7 2.24719
40 4HN1 TYD 2.24719
41 4WHZ 3NL 2.24719
42 4P8K 38C 2.24719
43 4P8K FAD 2.24719
44 2NNQ T4B 2.29008
45 1SWG BTN 2.34375
46 4CPH LH4 2.3622
47 2F01 BTN 2.3622
48 2F01 BTQ 2.3622
49 3RDO BTN 2.61438
50 2IUW AKG 2.80899
51 5EO8 TFU 2.80899
52 3JQ3 ADP 2.80899
53 5OF1 SAL 2.80899
54 3B00 16A 2.80899
55 4J25 OGA 2.80899
56 1ZNY GDP 2.80899
57 1Z03 OCH 2.80899
58 3CQD ATP 2.80899
59 2YNE NHW 2.80899
60 2YNE YNE 2.80899
61 2QM9 TDZ 2.80899
62 1NYW DAU 2.80899
63 1OJJ GLC GAL 2.80899
64 1OJK GLC BGC 2.80899
65 3NV3 GAL NAG MAN 2.89855
66 4IEN GDP 3.06748
67 2AGC DAO 3.08642
68 4MNS 2AX 3.14465
69 3E85 BSU 3.16456
70 4BCS BTN 3.2
71 5T7I LAT NAG GAL 3.22581
72 4YLZ LAT NAG GAL 3.26797
73 2R5V HHH 3.37079
74 2Z3U CRR 3.37079
75 4KYK IMN 3.37079
76 4NPL AKG 3.37079
77 5MOB A8S 3.37079
78 4FK7 P34 3.37079
79 6FXR AKG 3.37079
80 6HL8 GUA 3.37079
81 1UMZ BGC BGC XYS BGC XYS GAL 3.37079
82 2FCU AKG 3.37079
83 3ZJX BOG 3.37079
84 4ZU4 4TG 3.37838
85 6EHH 2GE 3.40909
86 2PA7 TYD 3.5461
87 3EW2 BTN 3.7037
88 3A6T 8OG 3.87597
89 4MOB ADP 3.93258
90 4D4U FUC GAL NDG FUC 3.93258
91 4D4U FUC NDG GAL FUC 3.93258
92 1VRP ADP 3.93258
93 4ZTD ALA GLY ALA GLY ALA 3.93258
94 2GQS ADP 3.93258
95 4D4U FUC GAL NAG 3.93258
96 4D4U FUC GAL 3.93258
97 2GQS C2R 3.93258
98 1U6R ADP 3.93258
99 4D52 GXL 3.93258
100 4D52 GIV 3.93258
101 3E7S AT2 3.93258
102 5EEH P9P 3.93258
103 2I74 MAN MAN MAN MAN 3.93258
104 3MTX PGT 3.97351
105 5HZX 2GE 3.97727
106 5TFZ 7BC 4
107 1Y2F WAI 4.31655
108 1OFZ FUC 4.49438
109 5H9Y BGC BGC BGC BGC 4.49438
110 1SR9 KIV 4.49438
111 4OCT AKG 4.49438
112 4JGP PYR 4.49438
113 1WW5 SGA BGC 4.49438
114 5XEG AKG 4.49438
115 1W96 S1A 4.49438
116 2VQ5 HBA 4.49438
117 2XG5 EC5 4.49438
118 2XG5 EC2 4.49438
119 6FOF LAT 4.49438
120 2WQN ADP 4.49438
121 5H9Y BGC BGC BGC BGC BGC 4.49438
122 2VQ5 LDP 4.49438
123 4NS0 PIO 4.51128
124 4RYV ZEA 4.51613
125 1ULE GLA GAL NAG 4.66667
126 5DJT FMN 4.82759
127 5EPQ OLA 4.87805
128 5G48 1FL 5.05618
129 3GD9 GLC BGC BGC BGC 5.05618
130 5LUN OGA 5.05618
131 1SDW IYT 5.05618
132 4OJ8 AKG 5.05618
133 3E2M E2M 5.05618
134 4YGF AZM 5.05618
135 6CC0 EWM 5.06329
136 4JNJ BTN 5.21739
137 1N5S ADL 5.35714
138 2C1Q BTN 5.55556
139 4RF7 ARG 5.61798
140 2G30 ALA ALA PHE 5.61798
141 1OFL NGK GCD 5.61798
142 1LSH PLD 5.61798
143 3U6W KIV 5.61798
144 4BG4 ADP 5.61798
145 5HV7 RBL 5.61798
146 1YFS ALA 5.61798
147 3KYF 5GP 5GP 5.61798
148 3WG3 A2G GAL NAG FUC 5.61798
149 4RFR RHN 5.61798
150 3KDM TES 5.61798
151 4FE2 AIR 5.61798
152 2ZSC BTN 5.67376
153 3L5R 47X 5.7377
154 3ZW2 GAL FUC 5.74713
155 3ZW2 NAG GAL FUC 5.74713
156 3ZW2 GLA NAG GAL FUC 5.74713
157 5H9Q TD2 5.80645
158 5DG2 GAL GLC 5.92593
159 6BU0 IHP 6.10687
160 3JU6 ANP 6.17978
161 1QIN GIP 6.17978
162 2PNC CLU 6.17978
163 1H2M OGA 6.17978
164 2XUM OGA 6.17978
165 1H2K OGA 6.17978
166 5JSP DQY 6.17978
167 3P3N AKG 6.17978
168 2AG4 LP3 6.17978
169 2AG4 OLA 6.17978
170 4B7E OGA 6.17978
171 2Y0I AKG 6.17978
172 1Q23 FUA 6.17978
173 4G7A AZM 6.17978
174 3VV1 GAL FUC 6.25
175 3GM5 CIT 6.28931
176 4QPW XYP XYP XYP 6.33803
177 4BJ8 BTN 6.34921
178 2QL9 CIT 6.35838
179 5F6U 5VK 6.36943
180 2YG2 S1P 6.39535
181 2YG2 FLC 6.39535
182 5TPU TYD 6.47482
183 5HZ9 5M8 6.66667
184 4Z28 BTN 6.71642
185 1F9V ADP 6.74157
186 5FPE 3TR 6.74157
187 5YJS SAL 6.74157
188 5JWP AKG 6.74157
189 4YRI 4JH 6.74157
190 4KBA 1QM 6.74157
191 4B1M FRU FRU 6.74157
192 3PUR 2HG 6.74157
193 4XMF HSM 6.74157
194 3I4X DST 6.74157
195 3VQ2 LP4 LP5 MYR DAO 6.74157
196 1SQI 869 6.74157
197 5NBP BGC BGC BGC 6.74157
198 3BXO UPP 6.74157
199 6HDT BTN 6.76692
200 1FHW I5P 6.97674
201 4XIZ LPP 7.05882
202 5FPX GLY SER SER HIS HIS HIS HIS HIS 7.07965
203 5OO5 UUA 7.25806
204 4FFG LBS 7.30337
205 5HV0 AKG 7.30337
206 4FFG 0U8 7.30337
207 2MPR BGC GLC GLC 7.30337
208 5KJW 53C 7.30337
209 3QSB 743 7.30337
210 4N7C AEF 7.30337
211 1T9D P25 7.30337
212 1T9D FAD 7.30337
213 1T9D 1MM 7.30337
214 1T9D PYD 7.30337
215 2BS5 BGC GAL FUC 7.77778
216 6EWZ APC 7.86517
217 4D06 NAR 7.86517
218 4RD0 GDP 7.86517
219 1LNM DTX 7.86517
220 5LXB 7A9 7.86517
221 5Y72 DST 7.86517
222 2HZQ STR 7.86517
223 4LED XXR 7.86517
224 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 7.89474
225 6A63 LAT 7.97101
226 3IWD M2T 8.06452
227 5UPK ANP 8.10811
228 6D6L FY4 8.23529
229 1SLT NDG GAL 8.95522
230 5X7Q GLC GLC GLC GLC 8.98876
231 5X7Q GLC GLC GLC GLC GLC 8.98876
232 3RGA LSB 8.98876
233 4QAC KK3 8.98876
234 1MDC PLM 9.09091
235 4XCB AKG 9.55056
236 4WOE ADP 9.55056
237 6F9G PUT 9.55056
238 4OPC PGT 9.55056
239 3W9R A8S 9.55056
240 5L2R MLA 9.55056
241 4OPC FDA 9.55056
242 5HZ5 65X 9.70149
243 3STK PLM 9.84848
244 5N0L ILE 10.0629
245 6F6D AKG 10.1124
246 3H0L ADP 10.1124
247 1J3R 6PG 10.1124
248 5MRH Q9Z 10.1124
249 1OH2 SUC 10.1124
250 1A0T SUC 10.1124
251 2GC0 PAN 10.1124
252 2RDE C2E 10.1124
253 1Q8Y ADE 10.1124
254 5CJF 520 10.1124
255 4RLT FSE 10.2041
256 1EWF PC1 10.6742
257 5IXH OTP 11.1801
258 1RYD GLC 11.236
259 1ELI PYC 11.236
260 1GT4 UNA 11.236
261 3A76 SPD 11.3636
262 5KEW 6SB 11.7021
263 2VDF OCT 11.7978
264 5HWV MBN 12.3077
265 1DZK PRZ 12.7389
266 43CA NPO 12.8205
267 1V7R CIT 12.9213
268 6FBZ MGP 12.9213
269 2UZ2 BTN 13.0769
270 4R38 RBF 13.5714
271 5AIG VPR 13.6
272 5GLT BGC GAL NAG GAL 14.0449
273 1MEX RAC 14.6067
274 4GGZ BTN 14.7826
275 1I7M PUT 14.9254
276 2BKL ZAH 15.1685
277 5DYO FLU 15.7303
278 1MH5 HAL 15.7303
279 1MJJ HAL 15.7303
280 5O9W AKG 16.2921
281 5XQW 8EU 16.8539
282 4L4V 1VY 17.4157
283 3W21 AKG 17.9775
284 5V1B 8UY 18.5393
285 3NNF AKG 20.7865
286 3JZ0 CLY 22.4719
287 5XIO HFG 22.4719
288 5W75 SUC 26.4045
289 4O9S 2RY 30.3371
290 5HA0 LTD 31.4103
291 3SAO DBH 33.125
292 3SAO NKN 33.125
293 3A16 PXO 33.7079
294 2OVD DAO 38.764
295 3KFF XBT 43.8272
296 3KFF ZBT 43.8272
Pocket No.: 2; Query (leader) PDB : 3FW4; Ligand: CAQ; Similar sites found with APoc: 71
This union binding pocket(no: 2) in the query (biounit: 3fw4.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1UW1 ADP None
2 5OCG 9R5 None
3 5D3X 4IP None
4 1DZT TPE None
5 3OYW TDG None
6 1OGZ EQU None
7 1W6P NDG GAL None
8 4CNO 9PY 1.68539
9 5IDB BMA 2.11268
10 3WUC GLC GAL 2.18978
11 5EZU MYR 2.24719
12 4BPZ GLC BGC BGC 2.24719
13 5AN1 GSH 2.24719
14 1SU2 ATP 2.51572
15 1Y7P RIP 2.69058
16 1IND EOT 2.80899
17 1U0A BGC BGC BGC BGC 2.80899
18 3M3E GAL A2G NPO 3.10559
19 4K55 H6P 3.22581
20 5FWJ MMK 3.37079
21 1W0O SIA 3.37079
22 5NFB 8VT 3.40909
23 2R0H CTO 3.65854
24 4EE7 PIS 3.93258
25 1I82 BGC BGC 3.93258
26 4BXF AKG 3.93258
27 1YKD CMP 3.93258
28 3LE7 ADE 3.93258
29 3G08 FEE 4.0404
30 3LVW GSH 4.49438
31 3ESS 18N 4.49438
32 2AXR ABL 4.49438
33 3FW9 SLX 4.49438
34 1URX AAL GAL AAL GLA 4.49438
35 2CHT TSA 4.72441
36 6B9R 2HE 5.05618
37 4QCK ASD 5.05618
38 1C1L GAL BGC 5.10949
39 4WUJ FMN 5.44218
40 1ZZ7 S0H 5.61798
41 3SCH TB6 5.61798
42 3QP6 HL6 5.61798
43 5BVS EIC 6.06061
44 4OYA 1VE 6.17978
45 6CDO ALA VAL GLY ILE GLY ALA VAL PHE 6.17978
46 1UNB PN1 6.74157
47 3ACL 3F1 6.74157
48 3ZXE PGZ 6.76692
49 5B2D SLT 7.30337
50 3SLS 77D 7.30337
51 3NZ1 3NY 7.86517
52 5AE2 FYC 7.86517
53 5AE2 FAD 7.86517
54 6F5W KG1 7.86517
55 5H9P TD2 8.86076
56 5H2U 1N1 8.98876
57 5Z46 8XL 8.98876
58 4CSD MFU 8.98876
59 4XCB HY0 9.55056
60 6D61 4AA 10.6742
61 2GTF P1R 10.6742
62 5FQK 6NT 11.236
63 5NLD LBT 11.5108
64 3T50 FMN 13.2812
65 5EJL C2E 14.6067
66 5NBW 8SK 15.1685
67 2VFT SOR 15.1685
68 4YRD 3IT 16.8539
69 3SUT OAN 19.1011
70 5XLY C2E 20.3008
71 4K3H 1OM 26.2712
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