Receptor
PDB id Resolution Class Description Source Keywords
6VZB 1.68 Å EC: 1.14.-.- CRYSTAL STRUCTURE OF CYTOCHROME P450 NASF5053 S284A-V288A MU VARIANT FROM STREPTOMYCES SP. NRRL F-5053 IN THE CYCLO-L-TRB OUND STATE STREPTOMYCES SP. NRRL F-5053 BIOSYNTHETIC PROTEIN CYTOCHROME P450 CYCLODIPEPTIDE REGIOSELECITIVTY STEREO-SELECTIVITY PYRROLOINDOLINE ALKALOIDSMEDIATED REACTION F5053 STREPTOMYCES OXIDOREDUCTASE
Ref.: MOLECULAR BASIS OF REGIO- AND STEREO-SPECIFICITY IN BIOSYNTHESIS OF BACTERIAL HETERODIMERIC DIKETOPIPER NAT COMMUN V. 11 6251 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:403;
 Invalid;
 none;
 submit data
22.99 Na [Na+]
HEM A:404;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
QRP A:401;
A:402;
 Valid;
Valid;
 none;
none;
 Kd = 4.81 uM
283.325 C16 H17 N3 O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6VZB 1.68 Å EC: 1.14.-.- CRYSTAL STRUCTURE OF CYTOCHROME P450 NASF5053 S284A-V288A MU VARIANT FROM STREPTOMYCES SP. NRRL F-5053 IN THE CYCLO-L-TRB OUND STATE STREPTOMYCES SP. NRRL F-5053 BIOSYNTHETIC PROTEIN CYTOCHROME P450 CYCLODIPEPTIDE REGIOSELECITIVTY STEREO-SELECTIVITY PYRROLOINDOLINE ALKALOIDSMEDIATED REACTION F5053 STREPTOMYCES OXIDOREDUCTASE
Ref.: MOLECULAR BASIS OF REGIO- AND STEREO-SPECIFICITY IN BIOSYNTHESIS OF BACTERIAL HETERODIMERIC DIKETOPIPER NAT COMMUN V. 11 6251 2020
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 6VZB Kd = 4.81 uM QRP C16 H17 N3 O2 c1ccc2c(c1....
2 6VZA Kd = 25.6 uM QRP C16 H17 N3 O2 c1ccc2c(c1....
3 6VXV Kd = 11.6 uM QRP C16 H17 N3 O2 c1ccc2c(c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 6VZB Kd = 4.81 uM QRP C16 H17 N3 O2 c1ccc2c(c1....
2 6VZA Kd = 25.6 uM QRP C16 H17 N3 O2 c1ccc2c(c1....
3 6VXV Kd = 11.6 uM QRP C16 H17 N3 O2 c1ccc2c(c1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 6VZB Kd = 4.81 uM QRP C16 H17 N3 O2 c1ccc2c(c1....
2 6VZA Kd = 25.6 uM QRP C16 H17 N3 O2 c1ccc2c(c1....
3 6VXV Kd = 11.6 uM QRP C16 H17 N3 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QRP; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 QRP 1 1
2 CHQ 0.506494 0.903846
3 TYP 0.480519 0.87037
4 1GB 0.433735 0.709091
Similar Ligands (3D)
Ligand no: 1; Ligand: QRP; Similar ligands found: 135
No: Ligand Similarity coefficient
1 1OX 0.9340
2 VXM 0.9329
3 KTM 0.9275
4 IMV 0.9195
5 IXG 0.9191
6 0QX 0.9190
7 TQT 0.9116
8 CMP 0.9082
9 C5Q 0.9062
10 XYP XIM 0.9053
11 CD9 0.9021
12 VXP 0.9011
13 TCT 0.8998
14 MGI 0.8980
15 SCE 0.8975
16 WG8 0.8971
17 I0D 0.8965
18 JE7 0.8960
19 LI4 0.8955
20 PV1 0.8949
21 KUP 0.8939
22 F91 0.8938
23 AX8 0.8937
24 MHD GAL 0.8935
25 CDQ 0.8915
26 F0C 0.8907
27 CHV 0.8893
28 AGV 0.8892
29 XYP XYP 0.8892
30 CIW 0.8886
31 5YC 0.8886
32 JMQ 0.8873
33 9ME 0.8872
34 D09 0.8864
35 IMQ 0.8864
36 7ZO 0.8862
37 9W7 0.8858
38 BK1 0.8854
39 EUN 0.8853
40 JOE 0.8853
41 5R9 0.8850
42 C4F 0.8849
43 XYP XYS 0.8847
44 TOP 0.8845
45 MBY 0.8844
46 EZB 0.8840
47 51P 0.8817
48 V50 0.8815
49 WCU 0.8810
50 IEE 0.8807
51 D64 0.8800
52 ZW2 0.8798
53 B1T 0.8790
54 5RU 0.8789
55 5YE 0.8789
56 MCV 0.8785
57 6BK 0.8782
58 BGK 0.8782
59 1V8 0.8780
60 AX5 0.8775
61 PNJ 0.8771
62 ADN 0.8769
63 80R 0.8766
64 AX6 0.8763
65 JPB 0.8759
66 LOX XYP 0.8759
67 MQS 0.8754
68 VIB 0.8751
69 IW2 0.8746
70 FVY 0.8744
71 IAD 0.8743
72 NPZ 0.8741
73 2L2 0.8740
74 RCM 0.8738
75 IAV 0.8737
76 0DJ 0.8735
77 GLC GLC 0.8720
78 CWP 0.8720
79 GLC GLA 0.8714
80 FL9 0.8713
81 MW5 0.8713
82 NXB 0.8711
83 PV2 0.8709
84 TGW 0.8706
85 MXA 0.8695
86 12R 0.8694
87 TCL 0.8693
88 SGP 0.8693
89 FT1 0.8692
90 MBE 0.8682
91 OAK 0.8682
92 P2C 0.8679
93 DZ1 0.8678
94 0HZ 0.8677
95 IXE 0.8674
96 JFZ 0.8673
97 RE4 0.8669
98 1TD 0.8664
99 Q92 0.8652
100 CWU 0.8652
101 H0V 0.8649
102 QC1 0.8647
103 ON1 0.8647
104 YUG 0.8633
105 9MK 0.8631
106 TVC 0.8630
107 27M 0.8626
108 T5J 0.8625
109 B5A 0.8624
110 41L 0.8624
111 GLC BGC 0.8616
112 MTA 0.8603
113 XYP XIF 0.8600
114 4P8 0.8599
115 C0V 0.8597
116 4YE 0.8595
117 ARJ 0.8593
118 PNA 0.8592
119 QID 0.8586
120 Q2S 0.8585
121 2L1 0.8584
122 2J5 0.8578
123 CT7 0.8568
124 BGC GLC 0.8563
125 GLA GAL 0.8556
126 4P9 0.8552
127 NOJ BGC 0.8547
128 3WK 0.8543
129 N22 0.8543
130 MQR 0.8535
131 P1Y 0.8531
132 BG8 0.8528
133 3GP 0.8518
134 3WN 0.8511
135 3WO 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6VZB; Ligand: QRP; 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: 6vzb.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6VZB; Ligand: QRP; 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: 6vzb.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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