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Receptor
PDB id Resolution Class Description Source Keywords
4HDK 1.5 Å EC: 2.4.2.21 CRYSTAL STRUCTURE OF ARSAB IN COMPLEX WITH PHLOROGLUCINOL SPOROMUSA OVATA TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE FUNCTION OF THE NICOTI MONONUCLEOTIDE:PHENOL/P-CRESOL PHOSPHORIBOSYLTRANSF (ARSAB) ENZYME FROM SPOROMUSA OVATA. BIOCHEMISTRY V. 51 8571 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
13X A:702;
B:402;
Valid;
Valid;
none;
none;
submit data
126.11 C6 H6 O3 c1c(c...
CL A:701;
Invalid;
none;
submit data
35.453 Cl [Cl-]
EDO A:703;
B:401;
B:403;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HDK 1.5 Å EC: 2.4.2.21 CRYSTAL STRUCTURE OF ARSAB IN COMPLEX WITH PHLOROGLUCINOL SPOROMUSA OVATA TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE FUNCTION OF THE NICOTI MONONUCLEOTIDE:PHENOL/P-CRESOL PHOSPHORIBOSYLTRANSF (ARSAB) ENZYME FROM SPOROMUSA OVATA. BIOCHEMISTRY V. 51 8571 2012
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4HDK - 13X C6 H6 O3 c1c(cc(cc1....
2 4HDR - DMD C9 H10 N2 Cc1cc2c(cc....
3 4HDM - PCR C7 H8 O Cc1ccc(cc1....
4 4HDS - IPH C6 H6 O c1ccc(cc1)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4HDK - 13X C6 H6 O3 c1c(cc(cc1....
2 4HDR - DMD C9 H10 N2 Cc1cc2c(cc....
3 4HDM - PCR C7 H8 O Cc1ccc(cc1....
4 4HDS - IPH C6 H6 O c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4HDK - 13X C6 H6 O3 c1c(cc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 13X; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 13X 1 1
2 2A7 0.428571 0.842105
3 RCO 0.411765 0.9375
4 34D 0.409091 0.842105
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HDK; Ligand: 13X; Similar sites found with APoc: 58
This union binding pocket(no: 1) in the query (biounit: 4hdk.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3JYN NDP 2.15385
2 4Q4K FMN 2.29885
3 6BA2 7KM 2.37288
4 5X3R 7Y3 2.43902
5 1M7Y PPG 2.58621
6 2IXB NAD 2.87356
7 2WPW ACO 2.94985
8 5K52 OCD 3.01887
9 2HFP NSI 3.19149
10 3LTW HLZ 3.57143
11 4V3I ASP LEU THR ARG PRO 3.89105
12 1EWF PC1 4
13 4XTX 590 4
14 3P3G 3P3 4
15 3P3G UKW 4
16 4PGK Y69 4
17 4R74 F6P 4.28571
18 2E7Z MGD 4.31034
19 1BZY IMU 4.60829
20 6ES0 BW8 4.73186
21 4ITH RCM 4.7619
22 4EKQ NPO 4.81283
23 4DE3 DN8 4.94297
24 2O4N TPV 5.05051
25 5DEQ ARA 5.70175
26 3RDE OYP 5.74713
27 2IHK CSF 6.03448
28 2B56 U5P 6.28571
29 3OZG SSI 6.4
30 5B0I BOG 6.41399
31 4TV1 36M 6.57143
32 4M37 SAH 6.70554
33 2B8W ALF 5GP 6.70732
34 6BQC LOP 6.85714
35 1OLM VTQ 6.85714
36 1TED MYR 7.47126
37 3WSJ MK1 7.75862
38 3V49 PK0 7.89474
39 2FXD DR7 8.08081
40 4YHQ G10 8.08081
41 1T0S BML 8.48485
42 4HIA FMN 8.52273
43 5XM3 PQQ 8.85714
44 3O3R NAP 8.86076
45 3MWS 017 9.09091
46 4NZ6 DGL 9.26518
47 4NZ6 DLY 9.26518
48 2CHG ANP 9.73451
49 4AG8 AXI 10.7595
50 2EV1 OLA 11.2613
51 6GMN F4E 11.3402
52 1FNN ADP 13.6247
53 3KP6 SAL 14.5695
54 4M8E 29V 17.316
55 3RMK BML 19.2771
56 4M38 SAH 23.8095
57 4OGQ 7PH 31.0345
58 3BEJ MUF 36
Pocket No.: 2; Query (leader) PDB : 4HDK; Ligand: 13X; Similar sites found with APoc: 32
This union binding pocket(no: 2) in the query (biounit: 4hdk.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2Z7I 742 2.05882
2 2UZ2 BTN 2.30769
3 1EZ0 NAP 2.85714
4 4CSD MFU 2.94118
5 5AX9 4KT 3.57143
6 4D52 GXL 4
7 2QCD U5P 4.23077
8 4JJF N2I 4.36047
9 4JJF FE9 4.36047
10 5DCH 1YO 4.6875
11 2YPO PHE 4.88506
12 3I8P 840 4.88506
13 2VVT I24 5.17241
14 3ZOK NAD 5.17241
15 1TLC DGP 5.66038
16 1DDU DDU 5.66038
17 4ISK UMP 5.68182
18 2NVA PL2 6.03448
19 1JG0 UMP 6.06061
20 4OM8 NAD 6.14887
21 3FXU TSU 6.22951
22 1O0S NAI 6.6092
23 5SYN 71T 6.92641
24 3AAQ ARU 7.47126
25 4A0M NAD 8.04598
26 1WBI BTN 10.0775
27 2ZRU FMN 10.2857
28 1JQ3 AAT 11.1486
29 3ZW2 GLA NAG GAL FUC 11.4943
30 3ZW2 NAG GAL FUC 11.4943
31 1OQC FAD 14.4
32 1UVC STE 21.978
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