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Receptor
PDB id Resolution Class Description Source Keywords
4DD8 2.1 Å EC: 3.4.24.- ADAM-8 METALLOPROTEINASE DOMAIN WITH BOUND BATIMASTAT HOMO SAPIENS BATIMASTAT INFLAMMATION ALPHA/BETA MOTIF METALLOPROTEINASALLERGIC ASTHMA TUMORIGENESIS ARTHRITIS ABERRANT NEURAL SIGNALING HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE OF HUMAN ADAM-8 CATALYTIC DOMAIN COMPLEXE BATIMASTAT. ACTA CRYSTALLOGR.,SECT.F V. 68 616 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BAT A:1000;
B:1000;
C:1000;
D:1000;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
477.64 C23 H31 N3 O4 S2 CC(C)...
CA A:1001;
B:1001;
C:1001;
D:1001;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL A:1004;
B:1004;
C:1004;
D:1004;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
K A:1006;
A:1007;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
NA A:1003;
A:1005;
B:1003;
B:1005;
C:1003;
C:1005;
D:1003;
D:1005;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
ZN A:1002;
B:1002;
C:1002;
D:1002;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DD8 2.1 Å EC: 3.4.24.- ADAM-8 METALLOPROTEINASE DOMAIN WITH BOUND BATIMASTAT HOMO SAPIENS BATIMASTAT INFLAMMATION ALPHA/BETA MOTIF METALLOPROTEINASALLERGIC ASTHMA TUMORIGENESIS ARTHRITIS ABERRANT NEURAL SIGNALING HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE OF HUMAN ADAM-8 CATALYTIC DOMAIN COMPLEXE BATIMASTAT. ACTA CRYSTALLOGR.,SECT.F V. 68 616 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4DD8 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4DD8 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KUI Ki = 0.169 mM PCA GLN TRP n/a n/a
2 1KUG Ki = 160 uM PCA ASN TRP n/a n/a
3 1KUK Ki = 0.124 mM PCA LYS TRP n/a n/a
4 1R55 - 097 C15 H29 N3 O5 CC(C)C[C@H....
5 1DTH ic50 = 6 nM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
6 1ATL Ki = 0.52 uM 0QI C17 H25 N O4 S CC(C)C[C@H....
7 4DD8 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
8 4AIG ic50 = 0.3 uM FLX C21 H26 N3 O6 P CC(C)C[C@@....
9 1YP1 - LYS ASN LEU n/a n/a
10 2W12 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
11 2W15 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
12 2W13 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
13 2W14 ic50 = 22.2 uM WR2 C20 H33 N5 O5 S CC(C)C[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BAT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BAT 1 1
2 PLH 0.506024 0.767857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DD8; Ligand: BAT; Similar sites found with APoc: 143
This union binding pocket(no: 1) in the query (biounit: 4dd8.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3M6P BB2 None
2 1LQY BB2 None
3 4JE7 BB2 None
4 4RDH AMP None
5 4RDI ATP None
6 3EWR APR None
7 1T57 FMN 0.970874
8 4QMN DB8 1.44231
9 2XQ0 BES 1.92308
10 4B52 RDF 1.92308
11 3G6N MET ALA SER 2.09424
12 5MTE BB2 2.18978
13 4RFM 3P6 2.40385
14 1P7T ACO 2.40385
15 3VC3 C6P 2.40385
16 5N26 CPT 2.74725
17 5XC5 GTP 2.84091
18 5UGW GSH 2.85714
19 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 2.88462
20 3WGT FAD 2.88462
21 3WGT QSC 2.88462
22 3OYZ ACO 2.88462
23 4ZFL 4NK 2.88462
24 3GCM 5GP 2.88462
25 4PZ2 NAD 2.88462
26 3G5K BB2 3.27869
27 5ZI7 GLU 3.36538
28 4BXK 1IU 3.36538
29 4QHP 32Q 3.36538
30 1YMT DR9 3.36538
31 4IV9 FAD 3.36538
32 4D79 ATP 3.36538
33 4RHP PEF 3.36538
34 3H8C NSZ 3.36538
35 3BC1 GNP 3.58974
36 4DR9 BB2 3.64583
37 3DFR NDP 3.7037
38 4TMN 0PK 3.84615
39 3C88 ARG ARG GLY CYS NH2 3.84615
40 3NK7 SAM 3.84615
41 1ELI PYC 3.84615
42 4WHZ 3NL 3.84615
43 4GOJ GNP 3.84615
44 5KDS A2G THR ALA PRO GLY GLY NAG SIA 3.84615
45 1WQ1 GDP 3.84615
46 5HGZ ACO 3.84615
47 2FAV APR 3.88889
48 5XFV FMN 4.19162
49 2FP2 TSA 4.21687
50 2VJ8 HA2 4.32692
51 3D3X ARG ILE MET GLU NH2 4.32692
52 6C8R EQV 4.32692
53 2FLI DX5 4.32692
54 6C8R SAH 4.32692
55 6EXO C3E 4.32692
56 1T0S BML 4.32692
57 1EBL COA 4.32692
58 2B4B COA 4.67836
59 5O7E 9NB 4.80769
60 4AR8 IP8 GLY PRO ALA 4.80769
61 4KX8 L2O VAL VAL ASP 4.80769
62 4A0M NAD 4.80769
63 2XVD AS6 4.80769
64 3CQL NAG 4.80769
65 4QJR PIZ 4.80769
66 1ZDT PEF 4.80769
67 3TW1 AHN 4.80769
68 1O9J NAD 4.80769
69 1WY7 SAH 4.83092
70 6BTQ E8S 4.9505
71 6BTN E8M 4.9505
72 1QJI PKF 5
73 1WS1 BB2 5.12821
74 1Q1Y BB2 5.2356
75 3KEE 30B 5.26316
76 3DWB RDF 5.28846
77 3P8N L4T 5.37634
78 5JF2 SF7 5.39216
79 4EOX 0S5 5.41872
80 6BYM HC3 5.41872
81 5XJ8 NKO 5.47264
82 2VK4 TPP 5.76923
83 4LY9 1YY 5.76923
84 4LY9 S6P 5.76923
85 5EPO TUD 5.76923
86 2V57 PRL 5.78947
87 2EW5 Y12 6.07735
88 1ZVX FIN 6.13497
89 1FBL HTA 6.25
90 4WZV E40 6.25
91 1MOQ GLP 6.25
92 1MMQ RRS 6.47059
93 5J62 FMN 6.49351
94 3AQT RCO 6.93878
95 4GAA BES 7.21154
96 5OGX FAD 7.21154
97 3RG9 WRA 7.21154
98 2BME GNP 7.52688
99 2TCL RO4 7.69231
100 4HA6 FAD 7.69231
101 3UWB BB2 7.79221
102 4IN9 SER TRP PHE PRO 7.83133
103 3R1V AZB 7.87402
104 1Q3A NGH 7.87879
105 2XCF BBQ 8.08081
106 1HFS L04 8.125
107 3ZVS MLI 8.125
108 4O1M NAD 8.17308
109 4ZI2 GNP 8.27068
110 2OKL BB2 8.64865
111 5TS5 FAD 8.65385
112 1YOK P6L 8.65385
113 1YUC EPH 8.65385
114 3VPB ADP 8.65385
115 2ZWA SAH 8.65385
116 3EWP APR 9.03955
117 6GAQ FMN 9.09091
118 1Z08 GNP 9.41177
119 1S17 GNR 9.44444
120 3AHO 3A2 9.61539
121 2YPO PHE 9.61539
122 3QLM PLM 9.67742
123 3KO0 TFP 9.90099
124 4DV8 0LX 10.0962
125 2WME NAP 10.0962
126 3E3U NVC 10.1523
127 3KJS NAP 10.5769
128 5TCI 79V 10.5769
129 2ZXG S23 11.0577
130 1G27 BB1 11.3095
131 1Y79 LYS TRP 11.5385
132 5L13 6ZE 11.5385
133 2YB9 HA0 12.5
134 1RL4 BRR 13.9423
135 4ZW3 4S9 15.8654
136 4YSX FAD 17.7885
137 3DOE GTP 18.2692
138 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 18.4211
139 1HE1 GDP 24.4444
140 5K2M ADP 33.9623
141 2FV5 541 42.3077
142 1BKC INN 42.7885
143 4WKI 3PW 43.75
Pocket No.: 2; Query (leader) PDB : 4DD8; Ligand: BAT; Similar sites found with APoc: 36
This union binding pocket(no: 2) in the query (biounit: 4dd8.bio4) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3U7S 017 None
2 4W4S B29 1.44231
3 5Y72 DST 1.44231
4 1IYE PGU 1.92308
5 4LHW GNP 2.29885
6 4B7X NAP 2.40385
7 3C3Y SAH 2.40385
8 5L44 K26 3.36538
9 5OBU ANP 3.36538
10 4POO SAM 3.5
11 4I8P NAD 3.84615
12 4N49 SAM 3.84615
13 2BL9 CP6 4.32692
14 2BL9 NDP 4.32692
15 5UY8 AMZ 4.32692
16 5X20 NAD 4.32692
17 4TXJ THM 4.80769
18 5T85 44G 4.80769
19 3L0E G58 5.76923
20 2XCG XCG 5.76923
21 1ZVW PRP 6.25
22 1P1C SAH 6.53266
23 4MIG G3F 6.73077
24 2ZJ3 G6P 6.73077
25 3QWI NAP 7.21154
26 4CA5 3EF 7.69231
27 5EP2 AZU 7.69231
28 6B5G NAD 8.17308
29 6B5G CQY 8.17308
30 4Q9N NAI 8.17308
31 3NRZ FAD 9.13461
32 1J1R ADE 9.61539
33 5AYV NAP 10.0962
34 1WA5 GTP 13.9423
35 6MVU K4V 15.8654
36 1NRJ GTP 17.0886
Pocket No.: 3; Query (leader) PDB : 4DD8; Ligand: BAT; Similar sites found with APoc: 15
This union binding pocket(no: 3) in the query (biounit: 4dd8.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4JLZ UTP 2.88462
2 4XDA ADP 2.88462
3 5FVJ ACO 3.61446
4 1REO FAD 4.32692
5 2PWY SAH 4.32692
6 5WRE 7TL 5.16129
7 2NXE SAM 6.73077
8 4O8A FAD 7.69231
9 4GNI ATP 8.17308
10 3GRU AMP 9.13461
11 5H0U HIS HIS HIS HIS HIS HIS 10
12 1ZQ9 SAM 10.0962
13 2DM6 IMN 15.3846
14 1COY FAD 15.3846
15 1MFI FHC 28.0702
Pocket No.: 4; Query (leader) PDB : 4DD8; Ligand: BAT; Similar sites found with APoc: 13
This union binding pocket(no: 4) in the query (biounit: 4dd8.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4RVU NDP 1.44231
2 3JDW ORN 1.92308
3 2JB2 FAD 2.88462
4 1UPA TPP 2.88462
5 5KF6 FAD 2.88462
6 3SUD SUE 2.95567
7 3KP6 SAL 3.31126
8 4X7R NTO 3.36538
9 2HSA FMN 3.36538
10 5JFL NAD 3.84615
11 2ZA5 2FF 3.84615
12 3A2Q ACA ACA 4.32692
13 5X8G S0N 7.21154
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