Receptor
PDB id Resolution Class Description Source Keywords
3ILR 1.5 Å EC: 4.2.2.7 STRUCTURE OF HEPARINASE I FROM BACTEROIDES THETAIOTAOMICRON IN COMPLEX WITH TETRASACCHARIDE PRODUCT BACTEROIDES THETAIOTAOMICRON HEPARIN POLYSACCHARIDE LYASE BETA-JELLY ROLL LYASE
Ref.: STRUCTURAL SNAPSHOTS OF HEPARIN DEPOLYMERIZATION BY HEPARIN LYASE I. J.BIOL.CHEM. V. 284 34019 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
EDO A:3;
A:380;
A:381;
A:4;
A:5;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
IXD A:379;
Valid;
none;
submit data
256.187 C6 H8 O9 S C1=C(...
SGN A:378;
Valid;
none;
submit data
339.298 C6 H13 N O11 S2 C([C@...
SGN IXD A:377;
Valid;
none;
submit data
575.454 n/a [S+2]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ILR 1.5 Å EC: 4.2.2.7 STRUCTURE OF HEPARINASE I FROM BACTEROIDES THETAIOTAOMICRON IN COMPLEX WITH TETRASACCHARIDE PRODUCT BACTEROIDES THETAIOTAOMICRON HEPARIN POLYSACCHARIDE LYASE BETA-JELLY ROLL LYASE
Ref.: STRUCTURAL SNAPSHOTS OF HEPARIN DEPOLYMERIZATION BY HEPARIN LYASE I. J.BIOL.CHEM. V. 284 34019 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3INA - IDS SGN IDS SGN IDS SUS IDS SGN n/a n/a
2 3IN9 - H1S C12 H15 N O19 S3 C1=C(O[C@H....
3 3ILR - IXD C6 H8 O9 S C1=C(O[C@H....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3INA - IDS SGN IDS SGN IDS SUS IDS SGN n/a n/a
2 3IN9 - H1S C12 H15 N O19 S3 C1=C(O[C@H....
3 3ILR - IXD C6 H8 O9 S C1=C(O[C@H....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3INA - IDS SGN IDS SGN IDS SUS IDS SGN n/a n/a
2 3IN9 - H1S C12 H15 N O19 S3 C1=C(O[C@H....
3 3ILR - IXD C6 H8 O9 S C1=C(O[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IXD; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IXD 1 1
Ligand no: 2; Ligand: SGN; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 SGN 1 1
2 NGS 0.603774 0.870968
3 3LJ 0.5 0.898305
Ligand no: 3; Ligand: SGN IXD; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 SGN IXD 1 1
2 IDU SGN 1 1
3 IDS SGN IDS SGN IDS 0.62 0.95082
4 SGN IDS SGN IDS 0.555556 0.934426
5 SGN IDS SGN IDS SGN 0.54717 0.935484
6 IDS SGN IDS SGN IDS IDS 0.513761 0.935484
7 SGN IDS UAP SGN 0.491071 0.904762
8 SGN IDS UAP SGN IDS SGN 0.491071 0.904762
9 UAP SGN IDS SGN IDS SGN 0.491071 0.904762
10 UAP SGN IDS SGN 0.491071 0.904762
11 SGN IDS SGN IDS SGN IDS 0.45283 0.919355
12 IDS SGN IDS SGN IDS SUS IDS SGN 0.410256 0.919355
13 SGN IDY 0.40404 0.934426
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ILR; Ligand: IXD; Similar sites found: 24
This union binding pocket(no: 1) in the query (biounit: 3ilr.bio1) has 46 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EPK 5R0 PHE ALA LEU ELY 5R5 0.02437 0.41173 None
2 5I35 ANP 0.02284 0.41314 1.35135
3 4D4U FUC NDG GAL FUC 0.01167 0.44892 1.5873
4 5UQD AKG 0.0397 0.41848 1.62162
5 4X7Q 3YR 0.04178 0.40298 2.24359
6 5T7I LAT NAG GAL 0.01737 0.43837 2.58065
7 4KBA 1QM 0.03316 0.41862 3.51351
8 4UX9 ANP 0.02564 0.40188 3.57143
9 5M06 ADP 0.03244 0.40862 4.86486
10 4TR9 38D 0.04837 0.41265 4.87805
11 5L8L ADP 0.04509 0.40774 5.12821
12 3WDX BGC BGC GLC 0.00356 0.44201 5.36913
13 3WDX BGC BGC BGC 0.0135 0.41799 5.36913
14 2ZHL NAG GAL GAL NAG 0.03945 0.40746 5.40541
15 5DG2 GAL GLC 0.01115 0.40805 5.92593
16 5KEW 6SB 0.001087 0.50676 6.38298
17 5FU3 BGC BGC BGC 0.02796 0.42694 6.60377
18 2WQN ADP 0.03561 0.4098 7.41935
19 4WOE ADP 0.02017 0.43796 8.64865
20 4XBT FLC 0.03063 0.40378 9.03226
21 4YZT BGC BGC BGC BGC 0.04757 0.40648 10.2703
22 1QFT HSM 0.03466 0.40407 10.2857
23 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.02278 0.40712 12.3894
24 3RV5 DXC 0.0298 0.43606 23.5955
Pocket No.: 2; Query (leader) PDB : 3ILR; Ligand: SGN; Similar sites found: 42
This union binding pocket(no: 2) in the query (biounit: 3ilr.bio1) has 46 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EPK 5R0 PHE ALA LEU ELY 5R5 0.02437 0.41173 None
2 5I35 ANP 0.02284 0.41314 1.35135
3 4D4U FUC NDG GAL FUC 0.01167 0.44892 1.5873
4 5UQD AKG 0.0397 0.41848 1.62162
5 2F57 23D 0.04527 0.40118 1.89274
6 4FFG 0U8 0.005301 0.45311 2.16216
7 4X7Q 3YR 0.04178 0.40298 2.24359
8 2CYB TYR 0.04352 0.41479 2.47678
9 5T7I LAT NAG GAL 0.01737 0.43837 2.58065
10 2RG0 CBI 0.04248 0.40261 2.7027
11 1JPA ANP 0.03114 0.41547 2.88462
12 2IFB PLM 0.0189 0.4027 3.05344
13 1ZM1 BGC BGC BGC 0.007578 0.43695 3.3195
14 4KBA 1QM 0.03316 0.41862 3.51351
15 4UX9 ANP 0.02564 0.40188 3.57143
16 3HAV ATP 0.03129 0.4242 3.67893
17 1WKM MET 0.04279 0.41669 3.72881
18 3VV1 GAL FUC 0.01731 0.43298 3.75
19 1DZT TPE 0.02304 0.43387 3.82514
20 1Y2F WAI 0.02124 0.42737 4.31655
21 5M06 ADP 0.03244 0.40862 4.86486
22 4TR9 38D 0.04837 0.41265 4.87805
23 1U5R ATP 0.02201 0.41082 4.88506
24 5L8L ADP 0.04509 0.40774 5.12821
25 3WDX BGC BGC GLC 0.00356 0.44201 5.36913
26 3WDX BGC BGC BGC 0.0135 0.41799 5.36913
27 2ZHL NAG GAL GAL NAG 0.03945 0.40746 5.40541
28 5DG2 GAL GLC 0.01115 0.40805 5.92593
29 5KEW 6SB 0.001087 0.50676 6.38298
30 5FU3 BGC BGC BGC 0.02796 0.42694 6.60377
31 2WQN ADP 0.03561 0.4098 7.41935
32 1A78 TDG 0.0485 0.40351 8.20895
33 4WOE ADP 0.02017 0.43796 8.64865
34 1B09 PC 0.01768 0.43982 8.73786
35 4XBT FLC 0.03063 0.40378 9.03226
36 2HKA C3S 0.01334 0.41825 10
37 4YZT BGC BGC BGC BGC 0.04757 0.40648 10.2703
38 1QFT HSM 0.03466 0.40407 10.2857
39 4K55 H6P 0.01782 0.43004 10.4839
40 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.02278 0.40712 12.3894
41 2D6M LBT 0.02316 0.40816 20.1258
42 3RV5 DXC 0.0298 0.43606 23.5955
Pocket No.: 3; Query (leader) PDB : 3ILR; Ligand: SGN IXD; Similar sites found: 25
This union binding pocket(no: 3) in the query (biounit: 3ilr.bio1) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EPK 5R0 PHE ALA LEU ELY 5R5 0.006703 0.44213 None
2 5I35 ANP 0.02542 0.41314 1.35135
3 4D4U FUC NDG GAL FUC 0.01284 0.44892 1.5873
4 5T7I LAT NAG GAL 0.01911 0.43837 2.58065
5 5AIG VPR 0.02722 0.42181 3.2
6 4KBA 1QM 0.03361 0.42058 3.51351
7 4UX9 ANP 0.0287 0.40188 3.57143
8 4WVW SLT 0.01508 0.44269 4.16667
9 5MX4 HPA 0.0227 0.43731 4.29185
10 5M06 ADP 0.03833 0.40717 4.86486
11 2HY0 306 0.03511 0.4124 5.2795
12 5D9G GLU ASN LEU TYR PHE GLN 0.031 0.42252 5.28455
13 5FUI APY 0.01282 0.42729 5.30303
14 3WDX BGC BGC GLC 0.004051 0.44201 5.36913
15 3WDX BGC BGC BGC 0.01517 0.41799 5.36913
16 2ZHL NAG GAL GAL NAG 0.04352 0.40746 5.40541
17 5F6U 5VK 0.008483 0.4492 6.36943
18 5FU3 BGC BGC BGC 0.002281 0.49389 6.60377
19 1SJW NGV 0.04287 0.40166 6.94444
20 2WQN ADP 0.03931 0.4098 7.41935
21 2WMC MGP 0.04336 0.40605 8.98876
22 1QFT HSM 0.03844 0.40407 10.2857
23 2XG5 EC2 0.0482 0.40976 12.1387
24 1EPB REA 0.03292 0.40748 13.4146
25 3RV5 DXC 0.03223 0.43606 23.5955
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