-->
Receptor
PDB id Resolution Class Description Source Keywords
4YGF 2 Å EC: 4.2.1.1 CRYSTAL STRUCTURE OF THE COMPLEX OF HELICOBACTER PYLORI ALPH ANHYDRASE WITH ACETAZOLAMIDE HELICOBACTER PYLORI PERIPLASM ZINC METALLOENZYME LYASE
Ref.: STRUCTURAL BASIS FOR THE INHIBITION OF HELICOBACTER ALPHA-CARBONIC ANHYDRASE BY SULFONAMIDES. PLOS ONE V. 10 27149 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AZM F:303;
D:303;
G:303;
C:303;
B:303;
A:303;
H:303;
E:303;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 21 nM
222.245 C4 H6 N4 O3 S2 CC(=O...
GOL C:304;
E:304;
H:304;
G:304;
A:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ZN F:301;
G:301;
E:301;
A:301;
B:301;
D:301;
H:301;
C:301;
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
65.409 Zn [Zn+2...
CL B:302;
D:302;
E:302;
A:302;
F:302;
H:302;
G:302;
C:302;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YGF 2 Å EC: 4.2.1.1 CRYSTAL STRUCTURE OF THE COMPLEX OF HELICOBACTER PYLORI ALPH ANHYDRASE WITH ACETAZOLAMIDE HELICOBACTER PYLORI PERIPLASM ZINC METALLOENZYME LYASE
Ref.: STRUCTURAL BASIS FOR THE INHIBITION OF HELICOBACTER ALPHA-CARBONIC ANHYDRASE BY SULFONAMIDES. PLOS ONE V. 10 27149 2015
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4YGF Ki = 21 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
2 4YHA Ki = 225 nM MZM C5 H8 N4 O3 S2 CC(=O)/N=C....
3 5TT8 Ki = 315 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
4 5TT3 Ki = 193 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
5 5TUO Ki = 323 nM 1SA C2 H4 N4 O2 S2 c1(nnc(s1)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4YGF Ki = 21 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
2 4YHA Ki = 225 nM MZM C5 H8 N4 O3 S2 CC(=O)/N=C....
3 5TT8 Ki = 315 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
4 5TT3 Ki = 193 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
5 5TUO Ki = 323 nM 1SA C2 H4 N4 O2 S2 c1(nnc(s1)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4YGF Ki = 21 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
2 4YHA Ki = 225 nM MZM C5 H8 N4 O3 S2 CC(=O)/N=C....
3 5TT8 Ki = 315 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AZM; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 AZM 1 1
2 ARZ 0.471698 0.850746
3 1GO 0.446429 0.904762
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: 104
This union binding pocket(no: 1) in the query (biounit: 4ygf.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1P0Z FLC None
2 3WUC GLC GAL 1.45985
3 5O9W AKG 1.7094
4 5LI1 ANP 1.7094
5 2AGC DAO 1.85185
6 2D6M LBT 1.88679
7 2QX0 PH2 1.88679
8 3KO0 TFP 1.9802
9 4I9B 1KA 2.13675
10 4M1U A2G MBG 2.13675
11 4IMO PWZ 2.27273
12 5JSP DQY 2.48756
13 5YBN AKG 2.5641
14 1YKD CMP 2.5641
15 1EWF PC1 2.5641
16 3HPY MCT 2.5641
17 1ULE GLA GAL NAG 2.66667
18 1EX7 5GP 2.68817
19 3ZJX BOG 2.99145
20 4P25 FUC GAL NAG FUC 2.99145
21 4WHZ 3NL 2.99145
22 3NNF AKG 2.99145
23 4OMJ 2TX 2.99145
24 4CS9 AMP 3.1746
25 3ZO7 K6H 3.19149
26 2E56 MYR 3.47222
27 4FGC PQ0 3.63636
28 2AG4 LP3 3.65854
29 2AG4 OLA 3.65854
30 3WUD GLC GAL 3.67647
31 1A78 TDG 3.73134
32 5GLT BGC GAL NAG GAL 3.84615
33 4J36 FAD 3.84615
34 5LUN OGA 3.84615
35 2VE3 REA 3.84615
36 1ZB6 GST 3.84615
37 1ZB6 DIN 3.84615
38 5H9Q TD2 3.87097
39 4RYV ZEA 3.87097
40 4Y24 TD2 3.8961
41 2ET1 GLV 3.9801
42 5FQK 6NT 4.2735
43 4RDL FUC GAL NDG FUC 4.2735
44 1GT4 UNA 4.40252
45 1DZK PRZ 4.4586
46 1SLT NDG GAL 4.47761
47 3OYW TDG 4.47761
48 1GZW GAL BGC 4.47761
49 1W6O LAT 4.47761
50 3ZXE PGZ 4.51128
51 1M6P M6P 4.60526
52 2XOC ADP 4.70085
53 1T27 PCW 4.70085
54 3HCH RSM 4.79452
55 3SAO DBH 5
56 3SAO NKN 5
57 5NLD LBT 5.03597
58 3PG7 PTY 5.12821
59 5W1E PHB 5.12821
60 2P7Q GG6 5.26316
61 1ZZ7 S0H 5.55556
62 6FOF LAT 5.61225
63 5H9P TD2 5.6962
64 3E85 BSU 5.6962
65 1C1L GAL BGC 5.83942
66 4YLZ LAT NAG GAL 5.88235
67 2VQ5 HBA 5.97015
68 2A1X AKG 5.98291
69 2OVD DAO 6.04396
70 5NFB 8VT 6.25
71 1O7Q UDP 6.83761
72 5TZO 7V7 6.91489
73 2YMZ LAT 6.92308
74 5FPX GLY SER SER HIS HIS HIS HIS HIS 7.07965
75 2XMY CDK 7.26496
76 5EO8 TFU 7.26496
77 1QFT HSM 7.42857
78 5VX9 FUC GAL NAG GAL BGC 7.45342
79 4IE6 UN9 7.69231
80 5H62 UDP 7.69231
81 1S20 TLA 7.69231
82 3WV6 GAL BGC 8.11966
83 1IS3 LAT 8.14815
84 4IAW LIZ 8.51064
85 4KYS VIB 8.54701
86 5VNF VAL THR SER VAL VAL 8.54701
87 6GNO XDI 8.88889
88 3WG3 A2G GAL NAG FUC 8.98876
89 4WVW SLT 9.02778
90 2R0H CTO 9.14634
91 2YJ0 420 10.1449
92 5KOD IAC 10.2564
93 5T7I LAT NAG GAL 10.9677
94 4XMF HSM 12.5
95 3VV1 GAL FUC 13.125
96 3NV3 GAL NAG MAN 13.7681
97 3KFF XBT 14.1975
98 3KFF ZBT 14.1975
99 5Z84 CHD 17.0213
100 5ZCO CHD 17.0213
101 4MNS 2AX 20.1258
102 4K55 H6P 21.7742
103 5KEW 6SB 26.5957
104 4TWL ASC 44.0171
Pocket No.: 2; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: 94
This union binding pocket(no: 2) in the query (biounit: 4ygf.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2VFT SOR 1.7094
2 2E3N 6CM 1.7094
3 5FI3 NAP 1.7094
4 4ER2 IVA VAL VAL STA ALA STA 1.7094
5 1IZE IVA VAL VAL STA ALA STA 1.7094
6 4IEN GDP 1.84049
7 3M3E GAL A2G NPO 1.86335
8 4OFG PCG 2.08333
9 5DRB 5FJ 2.13675
10 4NV7 COA 2.13675
11 5U5G NAP 2.13675
12 5DG2 GAL GLC 2.22222
13 5EZU MYR 2.24719
14 1LN1 DLP 2.33645
15 5L13 6ZE 2.5641
16 6C9B EGV 2.5641
17 5W10 CMP 2.5641
18 4J7Q B7N 2.5641
19 2I74 MAN MAN MAN MAN 2.6455
20 1UNB PN1 2.99145
21 1UNB AKG 2.99145
22 5VAD 91Y 2.99145
23 3QVL 5HY 2.99145
24 5ML3 DL3 3.3557
25 3I8T LBT 3.4188
26 3OH3 UAD 3.4188
27 1IOW PHY 3.4188
28 1IOW ADP 3.4188
29 3ACL 3F1 3.4188
30 1LVG 5GP 3.53535
31 3FW9 SLX 3.63636
32 2ZMF CMP 3.7037
33 1MDC PLM 3.78788
34 4J36 1HR 3.84615
35 3MYZ TFX 4
36 4WO4 JLS 4
37 5IXG OTP 4.14201
38 2BVL GLC 4.2735
39 2BVL UDP 4.2735
40 5FXD H7Y 4.2735
41 1IND EOT 4.42478
42 1W6P NDG GAL 4.47761
43 4BVA T3 4.70085
44 3PGL RZX 5
45 2ZRU FMN 5.12821
46 2YG2 FLC 5.23256
47 2YG2 S1P 5.23256
48 1N5S ADL 5.35714
49 1MH5 HAL 5.47945
50 5X7Q GLC GLC GLC GLC GLC 5.55556
51 5X7Q GLC GLC GLC GLC 5.55556
52 3FSY SCA 5.55556
53 6D61 4AA 5.64103
54 2DKH 3HB 6.41026
55 1PN0 IPH 6.83761
56 1PN0 FAD 6.83761
57 5N2D 8J8 6.94444
58 5JKG 6LF 7.26496
59 3QP8 HL0 7.6087
60 5ODY 9SK 7.97101
61 4BR5 ANP 8.11966
62 5MRH Q9Z 8.11966
63 3L5R 47X 8.19672
64 3QRC SCR 8.28025
65 4B2Z P5S 8.54701
66 1JQ3 AAT 8.54701
67 2WA4 069 8.54701
68 5IH9 6BF 8.97436
69 5D3X 4IP 8.98204
70 5W4W 9WG 9.40171
71 4KBA 1QM 9.40171
72 2E9L PLM 9.82906
73 2E9L OLA 9.82906
74 2E9L BGC 9.82906
75 1WW5 SGA BGC 10
76 1M1B SPV 10.6838
77 2XXP DSL 11.1111
78 5HRA DAS 11.5385
79 1WUB OTP 11.5385
80 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 11.9658
81 5JAX 6J7 12.5926
82 2ZYI STE 13.2479
83 3SHR CMP 14.1026
84 6CAY ERG 14.2012
85 3VQ2 LP4 LP5 MYR DAO 14.5833
86 3G08 FEE 16.1616
87 4WN5 MVC 16.5217
88 6E8I PTR 16.568
89 3UH0 TSB 18.8034
90 4ZU4 4TG 18.9189
91 4NG2 OHN 19.0217
92 3MTX PGT 19.2053
93 6MPT C30 19.2308
94 1Y0G 8PP 23.5602
Pocket No.: 3; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: 26
This union binding pocket(no: 3) in the query (biounit: 4ygf.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2EQA AMP 2.5641
2 2A1L PCW 2.99145
3 3IQE F42 2.99145
4 5MUA GAL 2.99145
5 1ZQ5 E04 3.84615
6 1ZQ5 NAP 3.84615
7 3W68 VIV 3.84615
8 6C1S EFV 3.84615
9 5C8W PCG 4.1958
10 1QY1 PRZ 4.2735
11 1OVD ORO 4.2735
12 1OVD FMN 4.2735
13 4WVO 3UZ 4.2735
14 6A63 LAT 4.34783
15 4EU7 COA 4.70085
16 4EU7 CIT 4.70085
17 4LIT AKG 5.12821
18 3NBC LAT 5.40541
19 1I06 TZL 5.55556
20 4LY9 S6P 6.41026
21 4LY9 1YY 6.41026
22 1Z03 OCH 8.97436
23 4RFM 3P6 9.40171
24 5N6C TLA 11.5385
25 2TPS TPS 19.8238
26 6D6L FY4 20.5882
Pocket No.: 4; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: 72
This union binding pocket(no: 4) in the query (biounit: 4ygf.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1WUW TSU None
2 3E2M E2M 1.08108
3 3O03 GCO 1.7094
4 5DEY 59T 1.7094
5 1GYM MYG 2.13675
6 3ZGJ RMN 2.13675
7 3THR C2F 2.13675
8 3H7J PPY 2.46914
9 3AVR OGA 2.5641
10 3JU6 ANP 2.5641
11 1VRP ADP 2.99145
12 5VKI THR NGA GAL NAG 3.125
13 2CM4 RCL 3.33333
14 5HZX 2GE 3.40909
15 3WSG CIT 3.4188
16 5H5A 6OU 3.4188
17 5FQ0 FLC 3.50877
18 1NKI PPF 3.7037
19 2YNE YNE 3.84615
20 2YNE NHW 3.84615
21 4GN8 ASO 3.84615
22 3KV5 OGA 3.84615
23 2JIG PD2 4.01786
24 4OCT AKG 4.05405
25 4L4J NAG NAG BMA MAN NAG 4.0724
26 2QK4 ATP 4.2735
27 4QXB OGA 4.41176
28 2BOS GLA GAL GLC 4.41176
29 6F6D AKG 4.70085
30 5AVF TAU 4.70085
31 1J3R 6PG 4.73684
32 2GC0 PAN 4.78723
33 4N14 WR7 5.12821
34 5AB1 BCD TA5 HP6 MAN 5.12821
35 3PNA CMP 5.19481
36 2BS5 BGC GAL FUC 5.55556
37 2XN5 FUN 5.55556
38 1Y2F WAI 5.7554
39 6EOZ AKG 5.98291
40 3VMG 9CA 6.08696
41 6GR0 F8W 6.32184
42 3U6W KIV 6.41026
43 1Z2P ACP 6.41026
44 1Z2P I3S 6.41026
45 5C5T AKG 7.01754
46 2YKL NLD 7.07547
47 2QL9 CIT 7.2165
48 3PUR 2HG 7.69231
49 3AJH BL3 7.69231
50 1SIV PSI 8.08081
51 3WV6 GAL GLC 8.11966
52 1F1V DHY 8.11966
53 1KJ1 MAN 8.25688
54 1I82 BGC BGC 8.46561
55 2GJ5 VD3 8.64198
56 1SR9 KIV 8.97436
57 1KR3 113 9.05172
58 4M8X KGQ 9.09091
59 1HSL HIS 9.82906
60 4JX1 CAH 9.82906
61 4KU7 PCG 11.1111
62 5EPQ OLA 11.5854
63 2Z49 AMG 11.9658
64 5U98 1KX 12.8205
65 1QIN GIP 13.1148
66 4JH6 FCN 14.4928
67 2P3B 3TL 15.1515
68 5AIG VPR 16
69 5Z84 TGL 17.0213
70 5ZCO TGL 17.0213
71 2Z77 HE7 18.705
72 1UW1 ADP 18.75
Pocket No.: 5; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: 19
This union binding pocket(no: 5) in the query (biounit: 4ygf.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4D52 GIV 1.7094
2 4D4U FUC NDG GAL FUC 1.7094
3 4DC2 ADE 1.7094
4 1ORR CDP 2.5641
5 2UVF AD0 2.5641
6 1QKQ MAN 2.8169
7 4CCK OGA 2.99145
8 4CCN OGA 2.99145
9 3WIR BGC 2.99145
10 6B9T 2HE 2.99145
11 4RL4 PPV 3.30189
12 6B9R 2HE 3.4188
13 1OJK GLC BGC 5.12821
14 1FDJ 2FP 5.55556
15 2Q09 DI6 7.69231
16 5FU3 BGC BGC BGC 8.49057
17 4Y8D 49J 10.2564
18 5WXU FLC 11.9658
19 4MZU TYD 12.8205
Pocket No.: 6; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: 18
This union binding pocket(no: 6) in the query (biounit: 4ygf.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2OVW CBI 1.7094
2 1LH0 ORO 1.87793
3 3NW7 LGV 2.5641
4 1I7E IBS 2.99145
5 2V73 SIA 3.14136
6 6GKV F2W 3.84615
7 6FA4 D1W 4.04624
8 1O5Q PYR 4.2735
9 5HV0 AKG 5.99078
10 3K4Z CBI 6.22837
11 2GQR ADP 8.54701
12 4JX1 CAM 9.82906
13 1V08 NTZ 9.82906
14 1TT8 PHB 14.0244
15 1H4H XYP XYS XYP 16.7464
16 2DYS TGL 17.0213
17 2DYR TGL 17.0213
18 3T7V MD0 17.9487
Pocket No.: 7; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: 2
This union binding pocket(no: 7) in the query (biounit: 4ygf.bio4) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1DCP HBI 4.80769
2 3FW4 CAQ 5.05618
Pocket No.: 8; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: 19
This union binding pocket(no: 8) in the query (biounit: 4ygf.bio4) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZHL NAG GAL GAL NAG 2.02703
2 5Z74 SUC 2.5641
3 3Q60 ATP 2.5641
4 5LXB 7A9 2.5641
5 3RWP ABQ 2.99145
6 4KIB 56D 2.99145
7 4GC1 MAN MAN 3.4188
8 2IUW AKG 3.84615
9 3A16 PXO 3.84615
10 4UHL VFV 3.84615
11 5A61 3PO 4.2735
12 2BOS GLA GAL 4.41176
13 5EW9 5VC 5.12821
14 2FPU HSO 5.68182
15 5TPV TYD 5.88235
16 1M3U KPL 6.83761
17 1OI6 TMP 8.29268
18 1GUI BGC BGC BGC BGC BGC BGC 13.5484
19 4BA5 PXG 18.3761
APoc FAQ
Feedback