Receptor
PDB id Resolution Class Description Source Keywords
1QQS 2.4 Å NON-ENZYME: TRANSPORT NEUTROPHIL GELATINASE ASSOCIATED LIPOCALIN HOMODIMER HOMO SAPIENS NEUTROPHIL LIPOCALIN SIGNAL PROTEIN GLYCOPROTEIN SUGAR BIPROTEIN
Ref.: LIGAND PREFERENCE INFERRED FROM THE STRUCTURE OF NE GELATINASE ASSOCIATED LIPOCALIN BIOCHEMISTRY V. 39 1935 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DKA A:181;
Valid;
none;
submit data
172.265 C10 H20 O2 CCCCC...
NAG NAG MAN A:178;
Part of Protein;
none;
submit data n/a n/a n/a n/a
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 199 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 (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 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 3CBC - DBS C10 H11 N O6 c1cc(c(c(c....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 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 3CBC - DBS C10 H11 N O6 c1cc(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DKA; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 F23 1 1
3 11A 1 1
4 STE 1 1
5 KNA 1 1
6 TDA 1 1
7 DCR 1 1
8 DAO 1 1
9 DKA 1 1
10 PLM 1 1
11 F15 1 1
12 OCA 0.956522 1
13 SHV 0.833333 0.952381
14 KTC 0.793103 0.875
15 AZ1 0.73913 0.64
16 6NA 0.72 0.904762
17 NER 0.71875 0.954545
18 OLA 0.71875 0.954545
19 ELA 0.71875 0.954545
20 VCA 0.666667 0.954545
21 PAM 0.666667 0.954545
22 PML 0.625 0.6
23 3LA 0.606061 0.8
24 LEA 0.6 0.809524
25 MYZ 0.588235 0.909091
26 12H 0.586207 0.615385
27 ODD 0.567568 0.913043
28 BRC 0.566667 0.666667
29 14V 0.555556 0.740741
30 M12 0.545455 0.869565
31 14U 0.542857 0.703704
32 EIC 0.538462 0.913043
33 EOD 0.538462 0.7
34 BUA 0.48 0.666667
35 RCL 0.468085 0.84
36 HXD 0.459459 0.807692
37 56S 0.459459 0.653846
38 ODT 0.452381 0.782609
39 3X1 0.444444 0.818182
40 LNL 0.44186 0.826087
41 CNS 0.435897 0.68
42 6UL 0.435897 0.68
43 5UF 0.432432 0.807692
44 243 0.428571 0.807692
45 GYM 0.418605 0.606061
46 PL3 0.413793 0.75
47 O8N 0.413793 0.75
48 1DO 0.413793 0.75
49 F09 0.413793 0.75
50 OC9 0.413793 0.75
51 DE1 0.413793 0.75
52 T25 0.403846 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FW4; Ligand: CAQ; Similar sites found: 162
This union binding pocket(no: 1) in the query (biounit: 3fw4.bio3) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QKQ MAN 0.0005935 0.50807 None
2 3QRC SCR 0.0004239 0.49968 None
3 5K21 6QF 0.001626 0.4593 None
4 4DSU BZI 0.004957 0.4498 None
5 1A78 TDG 0.005054 0.43918 None
6 3ZO7 K6H 0.008013 0.4295 None
7 4WVW SLT 0.00825 0.42674 None
8 3F5A SIA GAL NAG 0.007949 0.42334 None
9 1WBI BTN 0.007824 0.41732 None
10 5BVB DOG 0.0177 0.41711 None
11 1DZT ATY 0.02111 0.41436 None
12 5J75 6GQ 0.009665 0.41298 None
13 2ZHL NAG GAL GAL NAG 0.02002 0.40149 None
14 2OVW CBI 0.02422 0.40499 1.1236
15 4JH6 FCN 0.01375 0.41756 1.44928
16 4QYN RTL 0.002603 0.40307 1.50376
17 5D9G GLU ASN LEU TYR PHE GLN 0.001036 0.47458 1.68539
18 5C5T AKG 0.01544 0.41499 1.68539
19 2JIG PD2 0.01739 0.41235 1.68539
20 2YKL NLD 0.00915 0.41801 1.85185
21 4MA6 28E 0.02378 0.40956 1.91083
22 2D6M LBT 0.002056 0.44068 2.24719
23 3WV6 GAL BGC 0.003006 0.42693 2.24719
24 3B6R ADP 0.00584 0.41942 2.24719
25 5D48 L96 0.002843 0.40436 2.24719
26 4CPH LH4 0.01593 0.40269 2.3622
27 3RDO BTN 0.005201 0.4257 2.61438
28 5NCF 8T5 0.002304 0.46251 2.65487
29 3JQ3 ADP 0.004163 0.43911 2.80899
30 3B00 16A 0.007869 0.42541 2.80899
31 4J25 OGA 0.01506 0.42157 2.80899
32 2QM9 TDZ 0.00545 0.40691 2.80899
33 1OJJ GLC GAL 0.02813 0.40165 2.80899
34 5T7I LAT NAG GAL 0.005202 0.44527 3.22581
35 4YLZ LAT NAG GAL 0.02564 0.40889 3.26797
36 2R5V HHH 0.002595 0.44447 3.37079
37 4KYK IMN 0.004814 0.43598 3.37079
38 5MOB A8S 0.008195 0.42453 3.37079
39 4FK7 P34 0.02849 0.42021 3.37079
40 1UMZ BGC BGC XYS BGC XYS GAL 0.02339 0.40577 3.37079
41 2FCU AKG 0.03024 0.40483 3.37079
42 3ZJX BOG 0.04576 0.40071 3.37079
43 4ZU4 4TG 0.01002 0.40181 3.37838
44 2PA7 TYD 0.01349 0.42374 3.5461
45 3EW2 BTN 0.007897 0.42533 3.7037
46 3A6T 8OG 0.01075 0.40716 3.87597
47 4D4U FUC GAL NDG FUC 0.002315 0.45171 3.93258
48 4D4U FUC NDG GAL FUC 0.005486 0.44289 3.93258
49 1VRP ADP 0.004282 0.42969 3.93258
50 4ZTD ALA GLY ALA GLY ALA 0.02083 0.42147 3.93258
51 2GQS ADP 0.006027 0.41879 3.93258
52 4D4U FUC GAL NAG 0.0208 0.41464 3.93258
53 4D4U FUC GAL 0.01328 0.41424 3.93258
54 2GQS C2R 0.009854 0.41258 3.93258
55 1U6R ADP 0.007241 0.4115 3.93258
56 4D52 GIV 0.01937 0.41025 3.93258
57 4D52 GXL 0.01959 0.41004 3.93258
58 3E7S AT2 0.03408 0.40111 3.93258
59 2I74 MAN MAN MAN MAN 0.038 0.40078 3.93258
60 3MTX PGT 0.005122 0.40756 3.97351
61 5HZX 2GE 0.002046 0.45437 3.97727
62 1Y2F WAI 0.0118 0.42534 4.31655
63 1SR9 KIV 0.006187 0.44274 4.49438
64 4OCT AKG 0.00443 0.43777 4.49438
65 1WW5 SGA BGC 0.01576 0.4207 4.49438
66 1W96 S1A 0.004498 0.41722 4.49438
67 2XG5 EC2 0.03409 0.4073 4.49438
68 2XG5 EC5 0.03409 0.4073 4.49438
69 2WQN ADP 0.01663 0.40542 4.49438
70 4L6H HCS 0.03852 0.40053 4.49438
71 4NS0 PIO 0.004707 0.45987 4.51128
72 4RYV ZEA 0.00357 0.44241 4.51613
73 5EPQ OLA 0.01265 0.40389 4.87805
74 3GD9 GLC BGC BGC BGC 0.002001 0.44992 5.05618
75 5LUN OGA 0.005994 0.44088 5.05618
76 1SDW IYT 0.01766 0.40415 5.05618
77 3E2M E2M 0.004295 0.40214 5.05618
78 4JNJ BTN 0.00822 0.41631 5.21739
79 1N5S ADL 0.003517 0.42959 5.35714
80 2G30 ALA ALA PHE 0.00002109 0.57196 5.61798
81 1OFL NGK GCD 0.001013 0.47917 5.61798
82 3U6W KIV 0.007699 0.43758 5.61798
83 4BG4 ADP 0.003189 0.42759 5.61798
84 1YFS ALA 0.01494 0.42174 5.61798
85 3WG3 A2G GAL NAG FUC 0.01572 0.4146 5.61798
86 4RFR RHN 0.007092 0.40847 5.61798
87 3KDM TES 0.02487 0.40825 5.61798
88 4FE2 AIR 0.02371 0.40157 5.61798
89 5H9Q TD2 0.006041 0.41432 5.80645
90 5DG2 GAL GLC 0.0009481 0.43329 5.92593
91 3JU6 ANP 0.000777 0.48706 6.17978
92 4GJY OGA 0.005157 0.44511 6.17978
93 2PNC CLU 0.00663 0.44375 6.17978
94 2XUM OGA 0.009942 0.43211 6.17978
95 5JSP DQY 0.009775 0.43139 6.17978
96 3Q8G PEE 0.02114 0.40016 6.17978
97 3VV1 GAL FUC 0.01319 0.40839 6.25
98 4QPW XYP XYP XYP 0.003971 0.42452 6.33803
99 2QL9 CIT 0.002818 0.4639 6.35838
100 5F6U 5VK 0.01327 0.41934 6.36943
101 2YG2 S1P 0.001151 0.43192 6.39535
102 2YG2 FLC 0.002773 0.40509 6.39535
103 5TPU TYD 0.01911 0.41479 6.47482
104 4Z28 BTN 0.004593 0.437 6.71642
105 5FPE 3TR 0.00429 0.46776 6.74157
106 4KBA 1QM 0.01099 0.42252 6.74157
107 3PUR 2HG 0.02373 0.41255 6.74157
108 3I4X DST 0.01737 0.41238 6.74157
109 4XMF HSM 0.0116 0.41141 6.74157
110 4BQY FNT 0.006178 0.40778 6.74157
111 1SQI 869 0.01079 0.40709 6.74157
112 3BXO UPP 0.01107 0.40657 6.74157
113 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.002132 0.43155 7.07965
114 5OO5 UUA 0.00314 0.43187 7.25806
115 4FFG LBS 0.001027 0.45048 7.30337
116 4FFG 0U8 0.005503 0.42659 7.30337
117 5KJW 53C 0.01596 0.41814 7.30337
118 4N7C AEF 0.02319 0.4077 7.30337
119 3QSB 743 0.02159 0.4036 7.30337
120 2HZQ STR 0.00001707 0.57927 7.86517
121 1LNM DTX 0.00361 0.4179 7.86517
122 4D06 NAR 0.007192 0.40179 7.86517
123 3IWD M2T 0.01669 0.41686 8.06452
124 1SLT NDG GAL 0.008914 0.41746 8.95522
125 5X7Q GLC GLC GLC GLC 0.004007 0.45544 8.98876
126 5X7Q GLC GLC GLC GLC GLC 0.003942 0.45526 8.98876
127 3RGA LSB 0.00223 0.43873 8.98876
128 1MDC PLM 0.00192 0.40794 9.09091
129 4WOE ADP 0.0004077 0.50524 9.55056
130 3W9R A8S 0.01301 0.4106 9.55056
131 5HZ5 65X 0.003805 0.40722 9.70149
132 3H0L ADP 0.0131 0.41863 10.1124
133 1J3R 6PG 0.01106 0.41807 10.1124
134 5MRH Q9Z 0.01521 0.41533 10.1124
135 1Q8Y ADE 0.02752 0.40215 10.1124
136 5CJF 520 0.02133 0.40015 10.1124
137 4RLT FSE 0.01933 0.40223 10.2041
138 1GT4 UNA 0.01395 0.40192 11.236
139 3A76 SPD 0.005942 0.444 11.3636
140 5KEW 6SB 0.02174 0.412 11.7021
141 2VDF OCT 0.0001176 0.49107 11.7978
142 1DZK PRZ 0.001538 0.44617 12.7389
143 4R38 RBF 0.002957 0.42165 13.5714
144 5AIG VPR 0.006897 0.42825 13.6
145 4GGZ BTN 0.005916 0.42718 14.7826
146 1I7M PUT 0.03542 0.40891 14.9254
147 5DYO FLU 0.00212 0.46812 15.7303
148 4L4V 1VY 0.007939 0.40969 17.4157
149 3W21 AKG 0.009594 0.43161 17.9775
150 5V1B 8UY 0.005065 0.44469 18.5393
151 4AZT LY2 0.01275 0.415 19.1011
152 4AZW ATP 0.008734 0.40126 19.1011
153 3JZ0 CLY 0.01923 0.41347 22.4719
154 4O9S 2RY 0.002454 0.40651 30.3371
155 5HA0 LTD 0.001467 0.41553 31.4103
156 3SAO DBH 0.00002932 0.5728 33.125
157 3SAO NKN 0.01493 0.41159 33.125
158 3A16 PXO 0.006911 0.4033 33.7079
159 1EPB REA 0.001335 0.449 35.3933
160 2OVD DAO 0.0001752 0.52387 38.764
161 3KFF ZBT 0.002406 0.46153 43.8272
162 3KFF XBT 0.002406 0.46153 43.8272
Pocket No.: 2; Query (leader) PDB : 3FW4; Ligand: CAQ; Similar sites found: 41
This union binding pocket(no: 2) in the query (biounit: 3fw4.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5D3X 4IP 0.01868 0.41334 None
2 1DZT TPE 0.02617 0.41199 None
3 3OYW TDG 0.02451 0.41027 None
4 4Y24 TD2 0.0235 0.40317 None
5 1W6P NDG GAL 0.02582 0.40135 None
6 4CNO 9PY 0.01377 0.42346 1.68539
7 4BPZ GLC BGC BGC 0.02763 0.40344 2.24719
8 5AN1 GSH 0.04115 0.40064 2.24719
9 1Y7P RIP 0.03077 0.40752 2.69058
10 1Z03 OCH 0.01885 0.41628 2.80899
11 1U0A BGC BGC BGC BGC 0.008294 0.41388 2.80899
12 3M3E GAL A2G NPO 0.01063 0.41552 3.10559
13 4K55 H6P 0.00001697 0.60273 3.22581
14 5FWJ MMK 0.01681 0.41453 3.37079
15 4EE7 PIS 0.002683 0.45885 3.93258
16 1I82 BGC BGC 0.01169 0.42935 3.93258
17 4BXF AKG 0.02681 0.40958 3.93258
18 3LE7 ADE 0.03949 0.40449 3.93258
19 3ESS 18N 0.02822 0.4078 4.49438
20 2AXR ABL 0.03199 0.40605 4.49438
21 4JGP PYR 0.03286 0.40471 4.49438
22 3FW9 SLX 0.009441 0.40444 4.49438
23 5BVS EIC 0.01235 0.40583 6.06061
24 5HZ9 5M8 0.01246 0.40228 6.66667
25 3ACL 3F1 0.01185 0.40667 6.74157
26 5B2D SLT 0.01438 0.40994 7.30337
27 3SLS 77D 0.01627 0.40368 7.30337
28 3NZ1 3NY 0.02226 0.41259 7.86517
29 5H9P TD2 0.02178 0.41297 8.86076
30 5H2U 1N1 0.01546 0.40474 8.98876
31 4XCB AKG 0.001275 0.47754 9.55056
32 4XCB HY0 0.003368 0.40506 9.55056
33 1JL0 PUT 0.03649 0.40952 10.1124
34 5FQK 6NT 0.009945 0.43328 11.236
35 3T50 FMN 0.005413 0.4152 13.2812
36 5NBW 8SK 0.01311 0.41189 15.1685
37 2VFT SOR 0.01898 0.40781 15.1685
38 4YRD 3IT 0.005137 0.45528 16.8539
39 3SUT OAN 0.01507 0.41283 19.1011
40 5XLY C2E 0.01079 0.40513 20.3008
41 4K3H 1OM 0.009124 0.40192 26.2712
Feedback