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Receptor
PDB id Resolution Class Description Source Keywords
5T5J 1.35 Å NON-ENZYME: BINDING LECTIN FROM BAUHINIA FORFICATA IN COMPLEX WITH TN-PEPTIDE BAUHINIA FORFICATA LEGUME LECTIN CONCANAVALIN A GALNAC-SPECIFIC LIGAND-FREEBINDING PROTEIN
Ref.: STRUCTURAL ANALYSIS AND UNIQUE MOLECULAR RECOGNITIO PROPERTIES OF A BAUHINIA FORFICATA LECTIN THAT INHI CANCER CELL GROWTH. FEBS J. V. 284 429 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:301;
B:302;
A:302;
B:301;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
EDO A:304;
A:303;
A:307;
A:305;
B:303;
A:306;
B:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
ACA SER SER VAL GLY A2G B:101;
A:100;
Valid;
Valid;
none;
none;
Kd = 0.73 nM
479.507 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5T52 1.7 Å NON-ENZYME: BINDING LECTIN FROM BAUHINIA FORFICATA IN COMPLEX WITH GALNAC BAUHINIA FORFICATA LEGUME LECTIN CONCANAVALIN A GALNAC-SPECIFIC LIGAND-FREEBINDING PROTEIN
Ref.: STRUCTURAL ANALYSIS AND UNIQUE MOLECULAR RECOGNITIO PROPERTIES OF A BAUHINIA FORFICATA LECTIN THAT INHI CANCER CELL GROWTH. FEBS J. V. 284 429 2017
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 5T55 Kd = 0.68 nM NGA GLA GAL BGC n/a n/a
2 5T54 Kd = 0.87 nM A2G GLA FUC n/a n/a
3 5T5J Kd = 0.73 nM ACA SER SER VAL GLY A2G n/a n/a
4 5T52 Kd = 0.54 nM NGA C8 H15 N O6 CC(=O)N[C@....
5 5T5L Kd = 0.73 nM ACE SER SER VAL GLY A2G n/a n/a
6 5T5P Kd = 0.71 nM ACE SER THR VAL GLY A2G n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 5T55 Kd = 0.68 nM NGA GLA GAL BGC n/a n/a
2 5T54 Kd = 0.87 nM A2G GLA FUC n/a n/a
3 5T5J Kd = 0.73 nM ACA SER SER VAL GLY A2G n/a n/a
4 5T52 Kd = 0.54 nM NGA C8 H15 N O6 CC(=O)N[C@....
5 5T5L Kd = 0.73 nM ACE SER SER VAL GLY A2G n/a n/a
6 5T5P Kd = 0.71 nM ACE SER THR VAL GLY A2G n/a n/a
50% Homology Family (61)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 5T55 Kd = 0.68 nM NGA GLA GAL BGC n/a n/a
2 5T54 Kd = 0.87 nM A2G GLA FUC n/a n/a
3 5T5J Kd = 0.73 nM ACA SER SER VAL GLY A2G n/a n/a
4 5T52 Kd = 0.54 nM NGA C8 H15 N O6 CC(=O)N[C@....
5 5T5L Kd = 0.73 nM ACE SER SER VAL GLY A2G n/a n/a
6 5T5P Kd = 0.71 nM ACE SER THR VAL GLY A2G n/a n/a
7 1FNZ - A2G C8 H15 N O6 CC(=O)N[C@....
8 1S1A - MAN MMA n/a n/a
9 2ARB Ka = 26000 M^-1 NAG MAN n/a n/a
10 1N3Q - GLC BDF n/a n/a
11 2AR6 Ka = 63000 M^-1 NAG MAN MAN MAN NAG n/a n/a
12 1N3O - GYP C7 H14 O6 CO[C@@H]1[....
13 1N3P - GLC FRU n/a n/a
14 2ARX - MAN MAN n/a n/a
15 2ARE Ka = 1900 M^-1 MAN C6 H12 O6 C([C@@H]1[....
16 1LED - FUC GAL MAG FUC n/a n/a
17 1GSL - FUC GAL MAG FUC n/a n/a
18 1V00 - LAT C12 H22 O11 C([C@@H]1[....
19 3N3H - CIT C6 H8 O7 C(C(=O)O)C....
20 3N36 - GLA C6 H12 O6 C([C@@H]1[....
21 1AX0 Ka = 1340 M^-1 A2G C8 H15 N O6 CC(=O)N[C@....
22 1UZY - GAL BGC n/a n/a
23 1LTE - BGC GAL n/a n/a
24 1AX1 Ka = 1940 M^-1 BGC GAL n/a n/a
25 1AX2 Ka = 9730 M^-1 NDG GAL n/a n/a
26 1GZC Kd = 0.32 mM LAT C12 H22 O11 C([C@@H]1[....
27 3N35 - A2G C8 H15 N O6 CC(=O)N[C@....
28 1AXZ Ka = 1570 M^-1 GAL C6 H12 O6 C([C@@H]1[....
29 1GZ9 Kd = 0.31 mM FUC LAT n/a n/a
30 3ZYR Kd = 4.6 uM ASN NAG NAG BMA MAN MAN NAG NAG n/a n/a
31 3ZVX - MAN MAN MAN n/a n/a
32 5U38 - MDM C13 H24 O11 CO[C@@H]1[....
33 5KXE Kd = 5.45 uM 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
34 5KXB - NGA C8 H15 N O6 CC(=O)N[C@....
35 5KXC - 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
36 5KXD - 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
37 4WV8 - LBT C12 H22 O11 C([C@@H]1[....
38 4U2A - A2G C8 H15 N O6 CC(=O)N[C@....
39 4U36 - TNR C11 H20 N2 O8 CC(=O)N[C@....
40 1JXN - MFU C7 H14 O5 C[C@H]1[C@....
41 3WCS - MAN NAG GAL n/a n/a
42 3WOG - MAN NAG n/a n/a
43 5EYX - MDM C13 H24 O11 CO[C@@H]1[....
44 5EYY - MDM C13 H24 O11 CO[C@@H]1[....
45 2BQP - GLC C6 H12 O6 C([C@@H]1[....
46 5T7P - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
47 2DVA - GAL MGC n/a n/a
48 2DV9 - GAL GAL n/a n/a
49 1V6K - GAL GLC n/a n/a
50 1V6L - GAL BGC n/a n/a
51 2DVD - GAL GAL n/a n/a
52 2TEP - GAL NGA n/a n/a
53 2DVB - GAL C6 H12 O6 C([C@@H]1[....
54 1V6I - GAL GLC n/a n/a
55 2PEL Ki = 1.37 mM LAT C12 H22 O11 C([C@@H]1[....
56 1G9F - GAL NAG GAL NAG GAL n/a n/a
57 2DTW - 2GS C7 H14 O6 CO[C@@H]1[....
58 1WBL - AMG C7 H14 O6 CO[C@@H]1[....
59 2ZMK - GLA EGA n/a n/a
60 2D3S - TNR C11 H20 N2 O8 CC(=O)N[C@....
61 2FMD - MAN MAN n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACA SER SER VAL GLY A2G; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 ACA SER SER VAL GLY A2G 1 1
2 ACE SER SER VAL GLY A2G 0.797468 0.944444
3 3YW 0.538462 0.811321
4 ACE SER THR VAL GLY A2G 0.510417 0.944444
5 TNR 0.5 0.90566
6 VAL PRO TYR SER SER ALA GLN NAG 0.467213 0.757143
7 MAG 0.423077 0.796296
8 2F8 0.423077 0.796296
9 NG1 0.419753 0.709677
10 GN1 0.419753 0.709677
11 NDG NAG 0.409091 0.836364
12 NAG GDL 0.409091 0.836364
13 CBS CBS 0.409091 0.836364
14 CBS 0.409091 0.836364
15 THR NGA GAL NAG 0.401869 0.890909
16 NGA GAL 0.4 0.767857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5T52; Ligand: NGA; Similar sites found with APoc: 114
This union binding pocket(no: 1) in the query (biounit: 5t52.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZFZ ARG None
2 2D5A COA None
3 3VYW SAM 1.65289
4 3KA2 2NC 1.97044
5 3FSM 2NC 1.97044
6 4C5N ACP 2.06612
7 5JFL NAD 2.06612
8 2B4R NAD 2.06612
9 2B4R AES 2.06612
10 1P0F NAP 2.06612
11 5T0K SAM 2.47934
12 3BW2 FMN 2.47934
13 2IXB NAD 2.47934
14 2IXB A2G 2.47934
15 1WLJ U5P 2.6455
16 5YW5 ADE 2.7933
17 2QIA U20 2.89256
18 1K27 MTM 2.89256
19 5W7R SAH 2.89256
20 5UY8 AMZ 2.89256
21 3UZO PLP 2.89256
22 3UZO GLU 2.89256
23 4D7E FAD 2.89256
24 2AF6 BRU 2.89256
25 4L2I FAD 2.89256
26 3P7I P7I 2.89256
27 1MV8 NAD 2.89256
28 2Y6P CTP 2.99145
29 4M8X KGQ 3.0303
30 3COW 52H 3.30579
31 3KLJ FAD 3.30579
32 3WDM ADN 3.30579
33 4LHD GLY 3.30579
34 4Q4K FMN 3.30579
35 5HSA FAS 3.30579
36 1RLZ NAD 3.30579
37 3GBR PRP 3.30579
38 2I3G NAP 3.30579
39 5O4J 9KH 3.30579
40 5O4J PJL 3.30579
41 5O4J SAH 3.30579
42 5DEP UD1 3.71901
43 2VYN NAD 3.71901
44 5BO9 SIA GAL NGS 3.71901
45 3H9E NAD 3.71901
46 1DCP HBI 3.84615
47 4Q5M ROC 3.94089
48 3NWQ 2NC 4.0404
49 3MWS 017 4.0404
50 4YHQ G10 4.0404
51 2P3C 3TL 4.0404
52 5T2Z 017 4.0404
53 3GGU 017 4.0404
54 3U7S 017 4.0404
55 2BHZ MAL 4.13223
56 1PVN MZP 4.13223
57 3FXU TSU 4.13223
58 4KQL 1SG 4.13223
59 2RAB NAD 4.13223
60 2RAB FAD 4.13223
61 5XET ME8 4.13223
62 3SWC SAH 4.13223
63 1CDO NAD 4.13223
64 4I06 X8A 4.13223
65 2J4K U5P 4.42478
66 1J0X NAD 4.54545
67 2NZ5 226 4.54545
68 3CIF G3H 4.95868
69 1QAN SAH 4.95868
70 3CIF NAD 4.95868
71 5N5S NAP 4.95868
72 5EYG NAP 4.95868
73 1FP2 HMO 4.95868
74 2A8Y MTA 4.95868
75 4YC7 GNP 4.97238
76 1VQ2 DDN 5.18135
77 4UYW H1S 5.22193
78 1UCD U5P 5.26316
79 3OBT SLB 5.3719
80 3RFV 15L 5.3719
81 3RFV NAI 5.3719
82 3ATY FMN 5.3719
83 6CI9 NAP 5.78512
84 3KFL ME8 6.19835
85 4XT8 NAP 6.58915
86 4M0R 644 6.61157
87 4Z0H NAD 6.61157
88 4I4Z 2NE 6.61157
89 3VV1 GAL FUC 6.875
90 4NTC FAD 7.02479
91 1DSS NAD 7.02479
92 1BAI 0Q4 7.25806
93 2HYQ MAN MAN 7.37705
94 3THR C2F 7.43802
95 2F5Z FAD 7.8125
96 1EP2 ORO 7.85124
97 1V25 ANP 7.85124
98 4FOU C2E 8.26446
99 1PFY MSP 8.26446
100 1F2U ATP 8.78378
101 2VUT NAD 9.30233
102 4M1U A2G MBG 9.91736
103 2O4C NAD 10.7438
104 4OBW SAM 11.157
105 2C6Q NDP 11.5702
106 1FQK GDP 11.9835
107 4I42 1HA 12.3967
108 4K49 HFQ 13.2353
109 3KLL MAL 13.6364
110 1TAD GDP 17.3554
111 1TAD ALF 17.3554
112 3V1Y NAD 17.7686
113 1IDA 0PO 21.2121
114 1SIV PSI 22.2222
Pocket No.: 2; Query (leader) PDB : 5T52; Ligand: A2G; Similar sites found with APoc: 120
This union binding pocket(no: 2) in the query (biounit: 5t52.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5WHT SIA None
2 3KA2 2NC 1.97044
3 3FSM 2NC 1.97044
4 2B4R NAD 2.06612
5 4C5N ACP 2.06612
6 2B4R AES 2.06612
7 5JFL NAD 2.06612
8 5WXU FLC 2.06612
9 1XHC FAD 2.47934
10 5T0K SAM 2.47934
11 2IXB NAD 2.47934
12 2IXB A2G 2.47934
13 3BW2 FMN 2.47934
14 1WLJ U5P 2.6455
15 5YW5 ADE 2.7933
16 2QIA U20 2.89256
17 1K27 MTM 2.89256
18 1WG8 SAM 2.89256
19 5W7R SAH 2.89256
20 4D7E FAD 2.89256
21 3UZO PLP 2.89256
22 1MUU NAD 2.89256
23 2AF6 BRU 2.89256
24 5UY8 AMZ 2.89256
25 1MV8 NAD 2.89256
26 3P7I P7I 2.89256
27 2Y6P CTP 2.99145
28 4M8X KGQ 3.0303
29 3WDM ADN 3.30579
30 3COW 52H 3.30579
31 1RLZ NAD 3.30579
32 4LHD GLY 3.30579
33 5O4J 9KH 3.30579
34 5O4J SAH 3.30579
35 3PT9 SAH 3.30579
36 5DN9 NAD 3.30579
37 4QNW FMN 3.30579
38 2HSA FMN 3.30579
39 2I3G NAP 3.30579
40 1USF FMN 3.37079
41 1USF NAP 3.37079
42 2VYN NAD 3.71901
43 1V59 FAD 3.71901
44 3H9E NAD 3.71901
45 6GBC AMP 3.71901
46 5BO9 SIA GAL NGS 3.71901
47 5DEP UD1 3.71901
48 5BO9 CSF 3.71901
49 1DCP HBI 3.84615
50 3L9W AMP 3.87409
51 4Q5M ROC 3.94089
52 3MWS 017 4.0404
53 4YHQ G10 4.0404
54 2P3C 3TL 4.0404
55 5T2Z 017 4.0404
56 3GGU 017 4.0404
57 3NWQ 2NC 4.0404
58 3U7S 017 4.0404
59 1PVN MZP 4.13223
60 2BHZ MAL 4.13223
61 2RAB NAD 4.13223
62 2RAB FAD 4.13223
63 3FXU TSU 4.13223
64 4KQL 1SG 4.13223
65 3RNM FAD 4.13223
66 3SWC SAH 4.13223
67 4I06 X8A 4.13223
68 5XFV FMN 4.13223
69 5OCS FMN 4.13223
70 1ICP FMN 4.13223
71 2J4K U5P 4.42478
72 1J0X NAD 4.54545
73 1ZK7 FAD 4.54545
74 4MCC 21X 4.54545
75 3CIF NAD 4.95868
76 1QAN SAH 4.95868
77 3CIF G3H 4.95868
78 5EYG NAP 4.95868
79 2PID YSA 4.95868
80 4YC7 GNP 4.97238
81 1VQ2 DDN 5.18135
82 1UCD U5P 5.26316
83 3OBT SLB 5.3719
84 3RFV 15L 5.3719
85 3RFV NAI 5.3719
86 3ATY FMN 5.3719
87 1J99 AND 5.3719
88 5X7Q GLC GLC GLC GLC 5.78512
89 6CI9 NAP 5.78512
90 4A3U FMN 5.78512
91 4QIJ 1HA 6.19835
92 5TDF 7A3 6.19835
93 4Z0H NAD 6.61157
94 4M0R 644 6.61157
95 4I4Z 2NE 6.61157
96 3VV1 GAL FUC 6.875
97 4NTC FAD 7.02479
98 1DSS NAD 7.02479
99 4C91 REL 7.02479
100 1BAI 0Q4 7.25806
101 2HYQ MAN MAN 7.37705
102 2F5Z FAD 7.8125
103 1EP2 ORO 7.85124
104 1V25 ANP 7.85124
105 4FOU C2E 8.26446
106 4FOJ C2E 8.26446
107 1F2U ATP 8.78378
108 2VUT NAD 9.30233
109 4M1U A2G MBG 9.91736
110 2O4C NAD 10.7438
111 4OBW SAM 11.157
112 2C6Q NDP 11.5702
113 1PVC ILE SER GLU VAL 11.7647
114 4I42 1HA 12.3967
115 3KLL MAL 13.6364
116 4WOP CTP 15.5556
117 3V1Y NAD 17.7686
118 1TZJ A3B 17.7686
119 1IDA 0PO 21.2121
120 1SIV PSI 22.2222
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