Receptor
PDB id Resolution Class Description Source Keywords
1TZM 2.08 Å EC: 3.5.99.7 CRYSTAL STRUCTURE OF ACC DEAMINASE COMPLEXED WITH SUBSTRATE CHLORO-D-ALANINE PSEUDOMONAS SP. ACCD COMPLEX CRYSTAL PLP SUBSTRATE HYDROLASE
Ref.: STRUCTURAL ANALYSIS OF PSEUDOMONAS 1-AMINOCYCLOPROPANE-1-CARBOXYLATE DEAMINASE COMPLEX INSIGHT INTO THE MECHANISM OF A UNIQUE PYRIDOXAL-5'-PHOSPHATE DEPENDENT CYCLOPROPANE RING-REACTION BIOCHEMISTRY V. 43 13328 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2N A:501;
C:502;
Valid;
Valid;
none;
none;
submit data
123.538 C3 H6 Cl N O2 C([C@...
PLP B:401;
D:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
PLP NAK A:401;
C:401;
Part of Protein;
Part of Protein;
none;
none;
submit data n/a n/a n/a n/a
SO4 B:701;
D:702;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TZJ 1.99 Å EC: 3.5.99.7 CRYSTAL STRUCTURE OF 1-AMINOCYCLOPROPANE-1-CARBOXYLATE DEAMI COMPLEXED WITH D-VINYL GLYCINE PSEUDOMONAS SP. ACCD SUBSTRATE PLP CRYSTAL COMPLEX HYDROLASE
Ref.: STRUCTURAL ANALYSIS OF PSEUDOMONAS 1-AMINOCYCLOPROPANE-1-CARBOXYLATE DEAMINASE COMPLEX INSIGHT INTO THE MECHANISM OF A UNIQUE PYRIDOXAL-5'-PHOSPHATE DEPENDENT CYCLOPROPANE RING-REACTION BIOCHEMISTRY V. 43 13328 2004
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TZK - 2KT C4 H6 O3 CCC(=O)C(=....
2 1TZJ - A3B C4 H7 N O2 C=C[C@H](C....
3 1TZM - C2N C3 H6 Cl N O2 C([C@H](C(....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1J0E - 1AC C4 H7 N O2 C1CC1(C(=O....
2 1J0D - 5PA C12 H17 N2 O7 P Cc1c(c(c(c....
3 1TZK - 2KT C4 H6 O3 CCC(=O)C(=....
4 1TZJ - A3B C4 H7 N O2 C=C[C@H](C....
5 1TZM - C2N C3 H6 Cl N O2 C([C@H](C(....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1J0E - 1AC C4 H7 N O2 C1CC1(C(=O....
2 1J0D - 5PA C12 H17 N2 O7 P Cc1c(c(c(c....
3 1TZK - 2KT C4 H6 O3 CCC(=O)C(=....
4 1TZJ - A3B C4 H7 N O2 C=C[C@H](C....
5 1TZM - C2N C3 H6 Cl N O2 C([C@H](C(....
6 4D99 - SER C3 H7 N O3 C([C@@H](C....
7 4D9E - LCS C11 H14 N3 O7 P Cc1c(c(c(c....
8 4D97 - DSN C3 H7 N O3 C([C@H](C(....
9 4D96 - 5PA C12 H17 N2 O7 P Cc1c(c(c(c....
10 4D9C - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
11 4D9B - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C2N; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 C2N 1 1
2 ABA 0.571429 0.782609
3 DBB 0.571429 0.782609
4 DSN 0.571429 0.730769
5 SER 0.571429 0.730769
6 2RA 0.571429 0.703704
7 DCY 0.545455 0.791667
8 CYS 0.545455 0.791667
9 DAS 0.521739 0.666667
10 ASP 0.521739 0.666667
11 HSE 0.5 0.655172
12 DAB 0.5 0.678571
13 LEU 0.48 0.72
14 API 0.48 0.642857
15 HCS 0.48 0.730769
16 AS2 0.48 0.72
17 NVA 0.48 0.692308
18 CSS 0.461538 0.703704
19 GGL 0.444444 0.666667
20 GLU 0.444444 0.666667
21 GLN 0.444444 0.6
22 DGL 0.444444 0.666667
23 DGN 0.444444 0.6
24 DAL 0.428571 0.636364
25 ORN 0.428571 0.703704
26 ALA 0.428571 0.636364
27 ONL 0.413793 0.6
28 NLE 0.413793 0.642857
29 11C 0.4 0.642857
30 MED 0.4 0.633333
31 DLY 0.4 0.678571
32 UN1 0.4 0.642857
33 MSE 0.4 0.612903
34 MET 0.4 0.633333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TZJ; Ligand: A3B; Similar sites found: 52
This union binding pocket(no: 1) in the query (biounit: 1tzj.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q3R FMN 0.02605 0.40296 1.77515
2 2VBF TPP 0.0422 0.40228 2.07101
3 5MDH NAD 0.0397 0.4018 2.1021
4 2YHW BM3 0.0308 0.41128 2.36686
5 4XFR CIT 0.003524 0.40542 2.36686
6 3DJF BC3 0.0245 0.4081 2.43902
7 2GZM DGL 0.01315 0.40709 2.62172
8 4JIQ 1L5 0.03206 0.40483 2.66272
9 4JIQ FMN 0.03206 0.40483 2.66272
10 3V91 UPG 0.02175 0.41034 2.74914
11 1M2K APR 0.03897 0.4021 2.81124
12 2HK9 NAP 0.01502 0.42504 2.90909
13 2R75 01G 0.0329 0.40755 2.95858
14 3U2U UDP 0.01945 0.42508 3.04183
15 1LBZ FBP 0.0314 0.40023 3.1746
16 1QZR ANP 0.03261 0.40416 3.25444
17 2A92 NAI 0.0227 0.42159 3.42679
18 4Q5M ROC 0.04058 0.40462 3.44828
19 2NLI FMN 0.03305 0.403 3.5503
20 5ND5 TPP 0.03041 0.40297 3.5503
21 2NLI LAC 0.04659 0.40003 3.5503
22 1JXZ BCA 0.02504 0.4117 3.71747
23 4DP3 MMV 0.02295 0.43268 4.14201
24 4DP3 NDP 0.02295 0.43268 4.14201
25 2OYS FMN 0.008285 0.43132 4.14201
26 5DY5 5GR 0.01933 0.44683 4.27632
27 1DR1 HBI 0.04203 0.4105 4.7619
28 1DR1 NAP 0.04203 0.4105 4.7619
29 1ME8 RVP 0.04422 0.4092 5.02959
30 5HBN RPI 0.00856 0.41433 5.12821
31 4M7V NAP 0.0406 0.40602 5.14286
32 4POO SAM 0.02039 0.41406 5.5
33 2FLI DX5 0.02277 0.40493 5.90909
34 4D04 NAP 0.0268 0.43817 5.91716
35 4D04 FAD 0.0268 0.43817 5.91716
36 4RIF 3R2 0.01386 0.42532 5.91716
37 4P5E N6P 0.02944 0.40144 5.92105
38 1YBH P22 0.01135 0.4099 6.21302
39 2B4G FMN 0.04121 0.4004 6.30915
40 3A4V NAD 0.03394 0.41632 6.62461
41 3A4V PYR 0.03394 0.41632 6.62461
42 2GN3 MAN 0.003548 0.44174 7.14286
43 3FMI KAP 0.02255 0.40744 8.76494
44 2FWP ICR 0.006594 0.42715 9.28962
45 2DRC MTX 0.03433 0.45825 9.43396
46 1QPR PPC 0.02251 0.40615 13.3803
47 2GUC MAN 0.007399 0.40642 14.7541
48 2NU5 NAG 0.007637 0.4042 14.7541
49 2GUE NAG 0.004379 0.40015 14.7541
50 2OFV 242 0.04564 0.40608 14.8014
51 3ZG6 APR 0.02845 0.4028 16.2162
52 4D79 ATP 0.02065 0.40992 16.3043
Pocket No.: 2; Query (leader) PDB : 1TZJ; Ligand: A3B; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1tzj.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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