Receptor
PDB id Resolution Class Description Source Keywords
4L77 1.38 Å EC: 1.14.13.156 P450CIN ACTIVE SITE WATER: IMPLICATIONS FOR SUBSTRATE BINDIN SOLVENT ACCESSIBILITY CITROBACTER BRAAKII P450 HEME MONOOXYGENASE CINDOXIN OXIDOREDUCTASE
Ref.: P450CIN ACTIVE SITE WATER: IMPLICATIONS FOR SUBSTRA BINDING AND SOLVENT ACCESSIBILITY. BIOCHEMISTRY V. 52 5039 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:505;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
PG4 B:503;
A:503;
Invalid;
Invalid;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
HEM A:501;
B:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
CNL B:502;
A:502;
Valid;
Valid;
none;
none;
Kd = 12.6 uM
154.249 C10 H18 O CC1(C...
PEG A:504;
B:504;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4L77 1.38 Å EC: 1.14.13.156 P450CIN ACTIVE SITE WATER: IMPLICATIONS FOR SUBSTRATE BINDIN SOLVENT ACCESSIBILITY CITROBACTER BRAAKII P450 HEME MONOOXYGENASE CINDOXIN OXIDOREDUCTASE
Ref.: P450CIN ACTIVE SITE WATER: IMPLICATIONS FOR SUBSTRA BINDING AND SOLVENT ACCESSIBILITY. BIOCHEMISTRY V. 52 5039 2013
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4FMX - CNL C10 H18 O CC1(C2CCC(....
2 4L6G Kd = 161 uM CNL C10 H18 O CC1(C2CCC(....
3 3BDZ - MLI C3 H2 O4 C(C(=O)[O-....
4 4LHT Kd = 161 uM CNL C10 H18 O CC1(C2CCC(....
5 1T2B - CNL C10 H18 O CC1(C2CCC(....
6 4FYZ - CNL C10 H18 O CC1(C2CCC(....
7 4L77 Kd = 12.6 uM CNL C10 H18 O CC1(C2CCC(....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4FMX - CNL C10 H18 O CC1(C2CCC(....
2 4L6G Kd = 161 uM CNL C10 H18 O CC1(C2CCC(....
3 3BDZ - MLI C3 H2 O4 C(C(=O)[O-....
4 4LHT Kd = 161 uM CNL C10 H18 O CC1(C2CCC(....
5 1T2B - CNL C10 H18 O CC1(C2CCC(....
6 4FYZ - CNL C10 H18 O CC1(C2CCC(....
7 4L77 Kd = 12.6 uM CNL C10 H18 O CC1(C2CCC(....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4FMX - CNL C10 H18 O CC1(C2CCC(....
2 4L6G Kd = 161 uM CNL C10 H18 O CC1(C2CCC(....
3 3BDZ - MLI C3 H2 O4 C(C(=O)[O-....
4 4LHT Kd = 161 uM CNL C10 H18 O CC1(C2CCC(....
5 1T2B - CNL C10 H18 O CC1(C2CCC(....
6 4FYZ - CNL C10 H18 O CC1(C2CCC(....
7 4L77 Kd = 12.6 uM CNL C10 H18 O CC1(C2CCC(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CNL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CNL 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: CNL; Similar ligands found: 143
No: Ligand Similarity coefficient
1 308 0.9565
2 2BN 0.9444
3 TMH 0.9436
4 CAH 0.9364
5 HZP 0.9325
6 CAM 0.9324
7 RUU 0.9318
8 LFR 0.9279
9 LRH 0.9263
10 TLA 0.9233
11 AHR 0.9220
12 FRU 0.9201
13 UYA 0.9180
14 QFH 0.9168
15 34V 0.9163
16 23B 0.9153
17 PAV 0.9146
18 ADO 0.9141
19 CAE 0.9140
20 ADM 0.9134
21 DZX 0.9133
22 WTZ 0.9128
23 AC5 0.9127
24 TCM 0.9116
25 XYP 0.9087
26 FUB 0.9086
27 BFM 0.9086
28 MLT 0.9080
29 FUL 0.9071
30 BDR 0.9067
31 SNE 0.9065
32 LMR 0.9065
33 RIB 0.9057
34 PBE 0.9055
35 R1X 0.9047
36 Z6J 0.9046
37 GLU 0.9045
38 SF6 0.9044
39 FAC 0.9034
40 4PW 0.9029
41 DAS 0.9020
42 BMA 0.9015
43 ASP 0.9005
44 SVJ 0.9005
45 XYS 0.9003
46 OFQ 0.9001
47 NCM 0.8989
48 RIM 0.8978
49 EU7 0.8977
50 AI2 0.8975
51 TAR 0.8971
52 PAF 0.8965
53 SRT 0.8961
54 5HY 0.8946
55 BDF 0.8943
56 ASN 0.8941
57 0MK 0.8937
58 RIP 0.8928
59 DIG 0.8928
60 FPK 0.8921
61 RBL 0.8916
62 YHO 0.8909
63 GLC 0.8908
64 8EZ 0.8908
65 IFL 0.8907
66 BGC 0.8890
67 VAH 0.8884
68 ROR 0.8875
69 PTO 0.8873
70 DMJ 0.8840
71 XLS 0.8831
72 DMV 0.8827
73 3SY 0.8819
74 3DY 0.8815
75 PCA 0.8808
76 TNE 0.8801
77 SIN 0.8795
78 FUF 0.8788
79 RAM 0.8788
80 3PG 0.8786
81 GLL 0.8785
82 OEM 0.8781
83 6JN 0.8780
84 HSE 0.8780
85 ILE 0.8779
86 FLA 0.8776
87 ENL 0.8771
88 TFB 0.8770
89 XXR 0.8768
90 PRO 0.8765
91 XUL 0.8765
92 GCS 0.8763
93 RSF 0.8762
94 1U5 0.8761
95 HYP 0.8749
96 2PN 0.8747
97 CGB 0.8745
98 MAN 0.8742
99 KPL 0.8739
100 K6H 0.8739
101 RB0 0.8738
102 ICN 0.8735
103 URQ 0.8735
104 SEJ 0.8733
105 6HQ 0.8732
106 N8P 0.8727
107 ARB 0.8724
108 AKG 0.8720
109 13P 0.8718
110 ABE 0.8712
111 192 0.8711
112 N7P 0.8709
113 CP 0.8707
114 8EW 0.8702
115 IT9 0.8697
116 MEV 0.8690
117 H76 0.8688
118 IPM 0.8684
119 PRS 0.8683
120 PPV 0.8683
121 DPR 0.8683
122 OAA 0.8682
123 FLC 0.8664
124 O7U 0.8661
125 DPF 0.8654
126 FUC 0.8652
127 NHC 0.8651
128 98J 0.8648
129 4RW 0.8647
130 CAX 0.8641
131 40O 0.8638
132 DXX 0.8632
133 VAL 0.8622
134 IQ0 0.8607
135 3ZQ 0.8606
136 THR 0.8605
137 GLA 0.8592
138 IOM 0.8574
139 0OC 0.8570
140 CIT 0.8569
141 FMS 0.8561
142 2PG 0.8534
143 AOS 0.8525
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4L77; Ligand: CNL; 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: 4l77.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4L77; Ligand: CNL; 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: 4l77.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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