Receptor
PDB id Resolution Class Description Source Keywords
2WOR 1.7 Å NON-ENZYME: OTHER CO-STRUCTURE OF S100A7 WITH 1,8 ANS HOMO SAPIENS CALCIUM-BINDING PROTEIN
Ref.: IDENTIFICATION AND CHARACTERIZATION OF BINDING SITE S100A7, A PARTICIPANT IN CANCER AND INFLAMMATION PA BIOCHEMISTRY V. 48 10591 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2AN A:1098;
Valid;
none;
Kd = 125 uM
299.344 C16 H13 N O3 S c1ccc...
CA A:1097;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
ZN A:1099;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WOR 1.7 Å NON-ENZYME: OTHER CO-STRUCTURE OF S100A7 WITH 1,8 ANS HOMO SAPIENS CALCIUM-BINDING PROTEIN
Ref.: IDENTIFICATION AND CHARACTERIZATION OF BINDING SITE S100A7, A PARTICIPANT IN CANCER AND INFLAMMATION PA BIOCHEMISTRY V. 48 10591 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2WOS - 6AN C16 H13 N O3 S c1cc(cc2c1....
2 2WOR Kd = 125 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 2WOS - 6AN C16 H13 N O3 S c1cc(cc2c1....
2 2WOR Kd = 125 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 2WOS - 6AN C16 H13 N O3 S c1cc(cc2c1....
2 2WOR Kd = 125 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2AN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2AN 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WOR; Ligand: 2AN; Similar sites found: 211
This union binding pocket(no: 1) in the query (biounit: 2wor.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KDU NKS 0.00003614 0.58659 None
2 1SR7 MOF 0.0001032 0.5567 None
3 3G9E RO7 0.0001705 0.54318 None
4 1DB1 VDX 0.0002873 0.53005 None
5 1M2Z BOG 0.0002122 0.52545 None
6 1P0H ACO 0.001137 0.52542 None
7 2YD6 FLC 0.0008202 0.51095 None
8 3BQD DAY 0.0005058 0.50131 None
9 4TMK T5A 0.002303 0.48234 None
10 1P0H COA 0.01017 0.46961 None
11 3ZJ0 ACO 0.002747 0.4669 None
12 1UO4 PIH 0.001116 0.46381 None
13 2V7T SAH 0.01488 0.45596 None
14 3EE4 MYR 0.002852 0.45581 None
15 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.003676 0.45363 None
16 2F01 BTN 0.01161 0.45138 None
17 2F01 BTQ 0.01161 0.45138 None
18 2ZPA ACO 0.00495 0.45024 None
19 2BZ1 TAU 0.003555 0.44935 None
20 1CMC SAM 0.005008 0.44851 None
21 4B5P ACO 0.007836 0.44049 None
22 4P6X HCY 0.006487 0.4388 None
23 4F4S EFO 0.0008454 0.43431 None
24 1Y1A GSH 0.007552 0.43379 None
25 4LSJ LSJ 0.01066 0.43187 None
26 1IS3 LAT 0.0005775 0.43029 None
27 3VEH 0GA 0.02737 0.42548 None
28 1JAC AMG 0.0068 0.42534 None
29 2FWP CIT 0.01658 0.4178 None
30 1NU4 MLA 0.01505 0.41693 None
31 2B4D COA 0.01798 0.41581 None
32 2DUA OXL 0.01241 0.40923 None
33 3L1N PLM 0.003309 0.40773 None
34 4HA9 NDP 0.02729 0.40686 None
35 3QCJ NX4 0.03644 0.40278 None
36 3ZLM ANP 0.0164 0.40204 None
37 1UZN NAP 0.01488 0.4001 None
38 2BIF BOG 0.00414 0.44976 2
39 2CNT COA 0.008735 0.43873 2
40 1PEA ACM 0.006053 0.41178 2
41 4EKQ NPO 0.02212 0.40736 2
42 2E2R 2OH 0.0003983 0.526 3
43 1NF8 BOG 0.002657 0.44014 3
44 4G10 GSH 0.00196 0.43873 3
45 1P9P SAH 0.006192 0.42627 3
46 4LWA Q13 0.01705 0.42567 3
47 2VJJ RAM GLC GAL NAG NAG GLC 0.0258 0.42478 3
48 3R1V AZB 0.01748 0.42061 3
49 1B74 DGN 0.004995 0.41551 3
50 2NCD ADP 0.002404 0.40365 3
51 2W9S NDP 0.04308 0.40264 3
52 1ULE GLA GAL NAG 0.0008091 0.45083 4
53 1ATL 0QI 0.005672 0.44633 4
54 4YDX TCE 0.01531 0.44568 4
55 2C31 ADP 0.03584 0.43525 4
56 2C31 TZD 0.03655 0.43525 4
57 2Q1H AS4 0.00808 0.43448 4
58 2WPX ACO 0.007651 0.43233 4
59 3B96 MYA 0.01225 0.42117 4
60 4OKD GLC GLC GLC 0.01309 0.40156 4
61 1QS0 TDP 0.01922 0.4007 4
62 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.001449 0.44676 4.60251
63 4DXJ 0M9 0.000831 0.50199 5
64 4DXJ IPE 0.0009371 0.50199 5
65 1BTN I3P 0.004527 0.44953 5
66 1R37 NAD 0.005336 0.44458 5
67 4G1V FAD 0.02938 0.44253 5
68 1XHL NDP 0.007242 0.43594 5
69 3IHB TRS 0.008169 0.43527 5
70 2PTZ PAH 0.002522 0.43393 5
71 1HEX NAD 0.01219 0.42028 5
72 3WUD GLC GAL 0.006178 0.41138 5
73 1OMZ UD2 0.04046 0.41079 5
74 1KHT AMP 0.005781 0.40855 5
75 2APC UDM 0.03632 0.4018 5
76 1M1B SPV 0.002773 0.40142 5
77 3IHB GLU 0.00785 0.40008 5
78 1HBK MYR 0.002632 0.40097 5.61798
79 4LWU 20U 0.0003786 0.40309 5.88235
80 2I0G I0G 0.0002592 0.55078 6
81 1H9G COA MYR 0.0003151 0.52101 6
82 3DAG FEG 0.004808 0.43608 6
83 3QDW A2G 0.003749 0.42908 6
84 2Q97 ATP 0.006758 0.42456 6
85 1TV5 N8E 0.001638 0.42164 6
86 4HGP KDO 0.01813 0.4204 6
87 3QDY A2G GAL 0.004525 0.41743 6
88 3QDT A2G GAL 0.004642 0.41694 6
89 4NAT 2W5 0.04536 0.41001 6
90 3QDV A2G 0.01048 0.40819 6
91 1KBJ FMN 0.0202 0.40738 6
92 3SJH LAR 0.0415 0.40434 6
93 2EB5 OXL 0.005003 0.40209 6
94 2EFJ SAH 0.01513 0.40174 6
95 1A5V Y3 0.002831 0.40121 6
96 2H6B 3C4 0.02856 0.40042 6
97 1GHE ACO 0.0004915 0.50492 7
98 3E4O SIN 0.0007195 0.4404 7
99 3UDG TMP 0.00544 0.42152 7
100 1RYI GOA 0.01926 0.41667 7
101 3EYK EYK 0.006575 0.41126 7
102 1HQL GLA MBG 0.006847 0.40263 7
103 3VPD BUA 0.00069 0.49227 8
104 3VPD CIT 0.0003826 0.48657 8
105 3LEO GSH 0.001619 0.46678 8
106 1ID0 ANP 0.002058 0.45658 8
107 4M5P MLA 0.002668 0.44527 8
108 4USQ FAD 0.007885 0.43654 8
109 2QIA U20 0.02186 0.43056 8
110 3C1O NAP 0.007667 0.42527 8
111 4KCT PYR 0.0001508 0.42492 8
112 3AHC TPP 0.02022 0.41254 8
113 1YAG ATP 0.01412 0.41162 8
114 3TKA CTN 0.01647 0.40949 8
115 3KJI ADP 0.01211 0.40403 8
116 3FAP ARD 0.02946 0.40973 8.51064
117 1I0B PEL 0.0001025 0.52016 9
118 2DKH 3HB 0.005146 0.45079 9
119 1TDF FAD 0.00826 0.44728 9
120 1TDF NAP 0.01593 0.44728 9
121 1FIQ FAD 0.00511 0.44547 9
122 2DKH FAD 0.00734 0.43686 9
123 1LSH PLD 0.02241 0.41863 9
124 4MG9 27K 0.00712 0.41739 9
125 4TV1 36M 0.0159 0.41569 9
126 1XVB 3BR 0.0007203 0.41412 9
127 3I59 N6R 0.02401 0.4081 9
128 3L24 GOA 0.01053 0.40808 9
129 1FIQ SAL 0.02879 0.40759 9
130 3OAZ 2M5 0.02488 0.40144 9
131 1X54 4AD 0.0371 0.40018 9
132 3VHZ L2P GLC MAN SGA 0.0001417 0.55936 10
133 3VHZ SOG 0.0008061 0.51187 10
134 2YVF FAD 0.004676 0.46876 10
135 1GAD NAD 0.001498 0.46089 10
136 4F8L GAL 0.002976 0.45334 10
137 2YVF NAD 0.01735 0.44063 10
138 1U3G THF 0.006206 0.43971 10
139 2Q1A 2KT 0.0006931 0.4374 10
140 1QZR CDX 0.03722 0.43412 10
141 1QZR ANP 0.01399 0.42875 10
142 4RJK PYR 0.01503 0.41696 10
143 1KC7 PPR 0.003195 0.41683 10
144 3Q9T FAY 0.03569 0.41427 10
145 1IYE PGU 0.03137 0.4047 10
146 2XI7 XI7 0.0289 0.40218 10
147 2WQP WQP 0.02815 0.40204 10
148 3ANP DCC 0.0008946 0.49413 11
149 3ANP DAO 0.0008633 0.49054 11
150 1DL7 NCH 0.0006564 0.48719 11
151 1WTC ACP 0.0003952 0.45569 11
152 1EM6 CP4 0.04311 0.44105 11
153 2RH1 CAU 0.007175 0.43026 11
154 4NES UD1 0.005119 0.42455 11
155 1EM6 NBG 0.03289 0.42355 11
156 3F81 STT 0.008706 0.41196 11
157 3JRS A8S 0.01962 0.40875 11
158 2J8Z NAP 0.0231 0.4086 11
159 4BAS GNP 0.02112 0.40051 11
160 2ZWS PLM 0.00009958 0.52939 12
161 2V5E SCR 0.0006566 0.47509 12
162 1OQC FAD 0.002095 0.47051 12
163 1SS4 GSH 0.002078 0.46891 12
164 3SQG COM 0.002431 0.44725 12
165 3H86 AP5 0.01386 0.44046 12
166 3OV6 MK0 0.01087 0.43913 12
167 3UH0 TSB 0.004798 0.43296 12
168 3WUC GLC GAL 0.001157 0.42825 12
169 4OAS 2SW 0.0004084 0.40235 12.5
170 2HHP FLC 0.00005201 0.51496 13
171 2Q2Y MKR 0.003639 0.47587 13
172 2Q2Y ADP 0.003801 0.47587 13
173 3U5S FAD 0.001484 0.4758 13
174 2HW2 RFP 0.005853 0.44716 13
175 4N02 FNR 0.03258 0.4215 13
176 1S8G DAO 0.01113 0.41849 13
177 1FP1 HCC 0.00743 0.41736 13
178 1FP1 SAH 0.007193 0.41398 13
179 2IZ1 ATR 0.005167 0.40151 13
180 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.002812 0.43683 14
181 1E7S NAP 0.01106 0.42727 14
182 2NW9 FT6 0.003116 0.41393 14
183 2GDZ NAD 0.02874 0.40534 14
184 5OCA 9QZ 0.000393 0.51633 15
185 4ORM ORO 0.002705 0.49967 15
186 3G4G D71 0.004248 0.44786 15
187 1XX4 BAM 0.01061 0.40793 15
188 1V5F FAD 0.03706 0.44987 16
189 1V5F TPP 0.03706 0.44987 16
190 4QVH FLC 0.0304 0.40466 16
191 1RX0 2MC 0.002746 0.46657 17
192 2YNC YNC 0.02949 0.41966 17
193 2JC9 ADN 0.0001483 0.4353 18
194 3ER9 3AT 0.00913 0.42787 18
195 1XMY ROL 0.001767 0.40863 18
196 3MAG 3MA 0.02218 0.40004 18
197 3F8C HT1 0.0001006 0.45622 20
198 3FED BIX 0.004405 0.42544 21
199 1YMT DR9 0.001329 0.49085 22
200 3E7O 35F 0.001848 0.48309 22
201 1YKI NFZ 0.003503 0.47177 22
202 1YKI FMN 0.003398 0.46911 22
203 2QHD DAO 0.0002779 0.54933 24
204 1FM9 570 0.002673 0.47313 24
205 1FM9 9CR 0.004559 0.44939 24
206 3BEJ MUF 0.01162 0.43028 24
207 2ZJ5 ADP 0.001824 0.4066 24
208 4DQ2 BTX 0.003586 0.44632 25
209 3TDC 0EU 0.00001866 0.52702 26
210 1GJW GLC 0.004518 0.41038 31
211 1WHT BZS 0.003072 0.41081 34
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