Receptor
PDB id Resolution Class Description Source Keywords
3DU4 2.2 Å EC: 2.6.1.62 CRYSTAL STRUCTURE OF 7-KETO-8-AMINOPELARGONIC ACID BOUND 7,8 DIAMINOPELARGONIC ACID SYNTHASE IN BACILLUS SUBTILIS BACILLUS SUBTILIS AMINOTRANSFERASE BIOTIN BIOSYNTHESIS PYRIDOXAL PHOSPHATE ADENOSYL-L-METHIONINE 7-KETO 8-AMINO PELARGONIC ACID TRA
Ref.: STRUCTURAL CHARACTERIZATION OF THE MYCOBACTERIUM TUBERCULOSIS BIOTIN BIOSYNTHESIS ENZYMES 7,8-DIAMINOPELARGONIC ACID SYNTHASE AND DETHIOBIOTI SYNTHETASE . BIOCHEMISTRY V. 49 6746 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KAP A:451;
B:451;
 Valid;
Valid;
 none;
none;
 submit data
187.236 C9 H17 N O3 C[C@@...
PLP A:450;
B:450;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
247.142 C8 H10 N O6 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DU4 2.2 Å EC: 2.6.1.62 CRYSTAL STRUCTURE OF 7-KETO-8-AMINOPELARGONIC ACID BOUND 7,8 DIAMINOPELARGONIC ACID SYNTHASE IN BACILLUS SUBTILIS BACILLUS SUBTILIS AMINOTRANSFERASE BIOTIN BIOSYNTHESIS PYRIDOXAL PHOSPHATE ADENOSYL-L-METHIONINE 7-KETO 8-AMINO PELARGONIC ACID TRA
Ref.: STRUCTURAL CHARACTERIZATION OF THE MYCOBACTERIUM TUBERCULOSIS BIOTIN BIOSYNTHESIS ENZYMES 7,8-DIAMINOPELARGONIC ACID SYNTHASE AND DETHIOBIOTI SYNTHETASE . BIOCHEMISTRY V. 49 6746 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3DU4 - KAP C9 H17 N O3 C[C@@H](C(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3DU4 - KAP C9 H17 N O3 C[C@@H](C(....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4UHM - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 4UHN - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 4UHO - PLP C8 H10 N O6 P Cc1c(c(c(c....
4 6FYQ - PLP C8 H10 N O6 P Cc1c(c(c(c....
5 6G4F - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
6 6G4B - SIN C4 H6 O4 C(CC(=O)O)....
7 4MQR - 2B9 C14 H15 N4 O6 P CC1=C(/C(=....
8 4MQP - 2B1 C15 H15 N4 O5 P S Cc1c(c(c(c....
9 4XJO Kd = 132 nM 41O C20 H17 Cl N2 O2 c1cc(cc(c1....
10 5KGS Kd = 74 nM 6SR C21 H20 N2 O4 c1cc2c(cc1....
11 4BQ0 - PLP C8 H10 N O6 P Cc1c(c(c(c....
12 1MLY - ACZ PLP n/a n/a
13 1S07 - PLP C8 H10 N O6 P Cc1c(c(c(c....
14 3DU4 - KAP C9 H17 N O3 C[C@@H](C(....
15 6S54 - PLP C8 H10 N O6 P Cc1c(c(c(c....
16 4BA5 - PXG C15 H17 N2 O7 P Cc1c(c(c(c....
17 6S4G - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KAP; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 KAP 1 1
2 PML 0.551724 0.62069
3 DNN 0.5 0.75
4 AZ1 0.483871 0.6
5 SHV 0.470588 0.6
6 ACA 0.457143 0.625
7 CWL 0.454545 0.896552
8 IKT 0.454545 0.896552
9 011 0.444444 0.606061
10 DSD 0.444444 0.666667
11 NPI 0.435897 0.741935
12 8AC 0.432432 0.606061
Similar Ligands (3D)
Ligand no: 1; Ligand: KAP; Similar ligands found: 137
No: Ligand Similarity coefficient
1 HRG 0.9566
2 ALY 0.9330
3 9OD 0.9294
4 EXY 0.9266
5 MLY 0.9252
6 ARG 0.9233
7 19N 0.9220
8 LPA 0.9162
9 E8U 0.9162
10 GVA 0.9148
11 NMM 0.9137
12 KNA 0.9128
13 4DI 0.9124
14 GGB 0.9111
15 HAR 0.9110
16 4JK 0.9102
17 7XA 0.9097
18 DKA 0.9092
19 KPV 0.9083
20 NOT 0.9068
21 S0B 0.9061
22 5PV 0.9054
23 I58 0.9052
24 M3L 0.9042
25 ILO 0.9039
26 U4G 0.9032
27 CIR 0.9026
28 WT2 0.9014
29 3CX 0.9012
30 TEG 0.9010
31 1KJ 0.9000
32 GC7 0.8986
33 DAR 0.8978
34 SPD 0.8976
35 6HN 0.8976
36 DHH 0.8976
37 OKP 0.8974
38 REG 0.8969
39 EGV 0.8968
40 G3M 0.8965
41 AHL 0.8965
42 9J6 0.8958
43 Q9C 0.8956
44 3KJ 0.8947
45 S2C 0.8942
46 GGG 0.8937
47 NFZ 0.8936
48 LPB 0.8931
49 P93 0.8924
50 D53 0.8919
51 N8C 0.8918
52 JM2 0.8918
53 OKS 0.8917
54 ENV 0.8915
55 DA2 0.8912
56 D10 0.8912
57 PHQ ALA 0.8903
58 6C4 0.8900
59 J9Y 0.8899
60 5UF 0.8892
61 FXY 0.8892
62 OCA 0.8889
63 ZE7 0.8886
64 SB7 0.8882
65 26P 0.8879
66 5KJ 0.8877
67 2J3 0.8875
68 8CV 0.8866
69 1N5 0.8865
70 JF5 0.8858
71 HJD 0.8853
72 MLZ 0.8853
73 ODI 0.8851
74 XOG 0.8844
75 6C5 0.8834
76 PMV 0.8830
77 HPL 0.8827
78 DIA 0.8823
79 6C9 0.8819
80 MGB 0.8815
81 CLT 0.8806
82 TPM 0.8805
83 API 0.8803
84 IJ6 0.8791
85 VUR 0.8789
86 5TO 0.8786
87 M12 0.8767
88 GHQ 0.8764
89 4ZD 0.8760
90 BZM 0.8758
91 6FG 0.8756
92 1PS 0.8754
93 RGP 0.8753
94 XRX 0.8753
95 MFY 0.8750
96 HLP 0.8749
97 RES 0.8748
98 ENW 0.8735
99 RDV 0.8727
100 Q86 0.8726
101 CCW 0.8719
102 PUW 0.8716
103 6XA 0.8706
104 HPK 0.8701
105 N9M 0.8693
106 OJD 0.8692
107 AGP 0.8684
108 PZX 0.8676
109 S8P 0.8676
110 GLY GLY GLY 0.8675
111 HL6 0.8674
112 2NP 0.8673
113 IPE 0.8669
114 5RP 0.8664
115 0QA 0.8656
116 1PB 0.8647
117 37E 0.8645
118 IJ4 0.8644
119 OGY 0.8642
120 NRG 0.8637
121 IMI 0.8629
122 BGT 0.8629
123 DTB 0.8626
124 PA5 0.8625
125 DMA 0.8624
126 XI7 0.8623
127 BTN 0.8623
128 XVR 0.8611
129 27K 0.8601
130 RPI 0.8593
131 NHP 0.8592
132 LL2 0.8588
133 3VR 0.8588
134 BOW 0.8583
135 4YZ 0.8569
136 DED 0.8558
137 KLS 0.8558
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DU4; Ligand: KAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3du4.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3DU4; Ligand: KAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3du4.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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