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
Ligand no: 1; Ligand: CNL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CNL 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4L77; Ligand: CNL; Similar sites found: 71
This union binding pocket(no: 1) in the query (biounit: 4l77.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LSH PLD 0.01415 0.42688 1.25628
2 5G0H E1Z 0.01237 0.41023 1.75879
3 1GHE ACO 0.00482 0.4442 2.25989
4 1AJS PLA 0.02241 0.40946 2.26131
5 1U1W 3HA 0.00668 0.42363 2.34899
6 2Q1H AS4 0.02192 0.40347 2.4
7 5HES 032 0.01948 0.40951 2.60586
8 5L7G 6QE 0.02044 0.41002 2.62295
9 5EPO NAP 0.04256 0.40245 2.67176
10 4EKQ NPO 0.02153 0.40205 2.6738
11 4G9N NGA 0.01213 0.40363 2.7972
12 4ZUR 7XA 0.02065 0.4082 2.93255
13 4XVX P6G FDA 0.04108 0.40657 3.08483
14 9ABP GLA 0.01145 0.4119 3.26797
15 9ABP GAL 0.01145 0.4119 3.26797
16 1VJY 460 0.03219 0.41015 3.30033
17 1AG9 FMN 0.008989 0.42326 3.42857
18 5UI2 EQ3 0.04037 0.40699 3.47003
19 3IES M24 0.00983 0.44133 3.51759
20 4P6X HCY 0.01528 0.41327 3.52941
21 4LH0 GLV 0.04973 0.405 3.76884
22 1QM5 GLC GLC GLC PO4 SGC GLC 0.04065 0.40786 4.0201
23 1Q6O LG6 0.0138 0.40991 4.16667
24 5A6N U7E 0.01169 0.41744 4.24028
25 4BTK DTQ 0.01717 0.40707 5.04451
26 2C4I BTN 0.01246 0.41217 5.16605
27 3GRU AMP 0.02011 0.41192 5.42373
28 4L2I NAD 0.04812 0.41268 5.70342
29 3BRN SRO 0.01114 0.40398 5.73248
30 2NU5 NAG 0.005694 0.40956 5.7377
31 2NUO BGC 0.007315 0.40164 5.7377
32 2HYR BGC GLC 0.007023 0.40076 5.7377
33 2GUC MAN 0.007134 0.40035 5.7377
34 5GK9 ACO 0.01183 0.42834 5.7971
35 4JB1 FAD 0.04985 0.41481 5.88235
36 4JB1 NAP 0.04841 0.41481 5.88235
37 5FLJ QUE 0.02349 0.4053 5.91398
38 5JO1 6LM 0.005887 0.43451 5.94595
39 3ET3 ET1 0.003401 0.4467 6.16438
40 1CZR FMN 0.0255 0.4001 6.50888
41 1MID LAP 0.01607 0.40005 7.69231
42 1DB1 VDX 0.04195 0.40501 7.72201
43 2NNQ T4B 0.01186 0.44011 8.39695
44 3FUR Z12 0.02087 0.43302 8.45588
45 4BJ8 BTN 0.01337 0.41061 9.52381
46 4XRZ SI6 0.01631 0.4135 10.0503
47 4G28 0W8 0.004939 0.42272 10.0671
48 3R96 AMP 0.02445 0.42196 10.1064
49 3R96 ACO 0.02445 0.42196 10.1064
50 2E2R 2OH 0.01262 0.43546 10.6557
51 4NKW PLO 0.00679 0.42947 11.809
52 1MFA GLA MMA ABE 0.01423 0.40107 12.5984
53 2GJ5 VD3 0.03366 0.41435 13.5802
54 5N7O 69Y 0.004623 0.43596 16.2896
55 4MPO AMP 0.01813 0.40096 18.3007
56 2VE3 REA 0.00233 0.41983 20.603
57 4UHL VFV 0.02644 0.40099 20.603
58 1ZOA 140 0.001962 0.48023 22.6131
59 3QXV MTX 0.02043 0.40321 23.0159
60 4J6C STR 0.01196 0.40122 33.9196
61 2D09 FLV 0.001604 0.4466 39.196
62 3NV6 CAM 0.000001022 0.59335 41.7085
63 2WM4 VGJ 0.0005622 0.41628 41.7085
64 3LXI CAM 0.000001541 0.59637 42.4623
65 1RE9 DSO 0.000007077 0.41999 42.9648
66 4JX1 CAM 0.00001858 0.47044 43.7186
67 4JX1 CAH 0.00001907 0.4701 43.7186
68 2YOO K2B 0.000068 0.44612 43.7186
69 5XJN 88L 0.002517 0.4115 45.7286
70 5L92 C0R 0.001486 0.47871 46.9849
71 5L92 MLA 0.00117 0.47606 46.9849
Pocket No.: 2; Query (leader) PDB : 4L77; Ligand: CNL; Similar sites found: 19
This union binding pocket(no: 2) in the query (biounit: 4l77.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4USF 6UI 0.009918 0.42325 1.97368
2 5IR4 ZPE 0.03051 0.41729 2.01005
3 4OIC A8S 0.006372 0.42191 2.51256
4 5MW8 ATP 0.009542 0.4225 3.01508
5 4XVX P33 FDA 0.04295 0.40273 3.08483
6 4HEQ FMN 0.0161 0.40595 4.10959
7 3D91 REM 0.03237 0.42759 4.39883
8 5EB4 FAD 0.02784 0.41857 4.52261
9 2GUD MAN 0.007908 0.40013 5.7377
10 4ZL4 4PK 0.02568 0.40508 6.53266
11 4TWP AXI 0.0211 0.43988 7.01107
12 3JRS A8S 0.006932 0.42778 8.17308
13 2FDW D3G 0.002171 0.43463 8.79397
14 3ZO7 K6H 0.01076 0.40152 10.6383
15 2WDQ CBE 0.01185 0.40637 12.1739
16 4RYV ZEA 0.008253 0.40958 17.4194
17 3MDV CL6 0.001491 0.42618 31.1558
18 2WH8 II2 0.00421 0.42095 43.9698
19 5GWE GWM 0.01057 0.40189 43.9698
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