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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 with APoc: 198
This union binding pocket(no: 1) in the query (biounit: 4l77.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3GAC ENO None
2 1LSH PLD 1.25628
3 5GT9 NAP 1.52091
4 5YIC 8VO 1.52439
5 2XN5 FUN 1.71429
6 5G0H E1Z 1.75879
7 4QWT ACD 1.75879
8 4WAS NAP 1.92308
9 5EF7 5OJ 1.92308
10 1KEW NAD 1.93906
11 5GZ9 ANP 1.96721
12 4USF 6UI 1.97368
13 1ME8 RVP 2.01005
14 1EM6 NBG 2.01005
15 4BR5 ANP 2.01005
16 5WNL STU 2.04678
17 3GE7 AFQ 2.07254
18 1WPY BTN 2.12766
19 4K26 NDP 2.17391
20 5JGA 6KC 2.22222
21 3FVQ ATP 2.22841
22 1GHE ACO 2.25989
23 1AJS PLA 2.26131
24 2GMH UQ5 2.26131
25 5UR0 NAD 2.29226
26 2VL1 GLY GLY 2.32068
27 4JJF FE9 2.32558
28 5E7V M7E 2.33333
29 1U1W 3HA 2.34899
30 2Q1H AS4 2.4
31 3W54 RNB 2.43161
32 4OIC A8S 2.51256
33 4E1O PLP PVH 2.51256
34 4X7Q 3YR 2.5641
35 5HES 032 2.60586
36 5L7G 6QE 2.62295
37 5EPO NAP 2.67176
38 2QZT PLM 2.7027
39 6BA2 7KM 2.71186
40 3LN0 52B 2.76382
41 5HTX ADP 2.76382
42 3E9I XAH 2.76382
43 2D4V NAD 2.76382
44 6FLZ MMA 2.77778
45 4G9N NGA 2.7972
46 3WXB NDP 2.86738
47 4OUJ LBT 2.9316
48 5WQP NAP 2.99145
49 1RYI GOA 3.01508
50 1RYI FAD 3.01508
51 3F3E LEU 3.01508
52 3IAE D7K 3.01508
53 5JFS 6K0 3.01508
54 2QBU SAH 3.01724
55 6AM8 PLT 3.0303
56 5J5R 6G1 3.08483
57 5J5R IMP 3.08483
58 4XVX P33 FDA 3.08483
59 6CUZ FEV 3.09278
60 1ZTH ADP 3.10078
61 5HCV 60R 3.11284
62 4Z87 GDP 3.26633
63 4QYS PLP SEP 3.26633
64 9ABP GLA 3.26797
65 9ABP GAL 3.26797
66 1VJY 460 3.30033
67 4J24 EST 3.33333
68 2YJD YJD 3.33333
69 5JCZ GDP 3.35196
70 3EE4 MYR 3.40557
71 1TMX HGX 3.41297
72 2D81 RB3 3.45912
73 6C3C EJ1 3.51759
74 3WXM GTP 3.51759
75 5HZ5 65X 3.73134
76 4LH0 GLV 3.76884
77 4D9M 0JO 3.76884
78 2WPX ACO 3.83481
79 4KVX ACO 3.84615
80 3G5D 1N1 3.84615
81 4B7X NAP 3.86905
82 1KDK DHT 3.9548
83 4Q9N NAI 4.02685
84 3KMR EQN 4.13534
85 1U8Z GDP 4.16667
86 3D78 NBB 4.20168
87 5A6N U7E 4.24028
88 2BEK ATP 4.27136
89 1KHZ ADV 4.30622
90 3FYS PLM 4.44444
91 1H12 XYP 4.52261
92 1H12 XYS 4.52261
93 5BVE 4VG 4.70914
94 4BVA T3 4.77612
95 3CF6 SP1 4.79042
96 1LNM DTX 4.8913
97 4BTK DTQ 5.04451
98 3E85 BSU 5.06329
99 5A5W GUO 5.13834
100 3GNE FLC 5.15873
101 2E0N SAH 5.40541
102 5XVG 8FX 5.46075
103 1K7L 544 5.55556
104 2X6T NAP 5.60224
105 1USF NAP 5.61798
106 3OVR 5SP 5.70175
107 2HYQ MAN MAN 5.7377
108 2NU5 NAG 5.7377
109 2GUD MAN 5.7377
110 2NUO BGC 5.7377
111 2HYR BGC GLC 5.7377
112 2GUC MAN 5.7377
113 4UTG ANP 5.78035
114 5GK9 ACO 5.7971
115 3OJI PYV 5.82011
116 3MVH WFE 5.84795
117 4J7U YTZ 5.90278
118 4J7U NAP 5.90278
119 5FLJ QUE 5.91398
120 5HQ0 LZ9 5.95238
121 4PGK Y69 6.14754
122 5B47 PYR 6.25
123 1Z82 NDP 6.26866
124 5K04 COA 6.28141
125 5TC4 NAD 6.32911
126 4OB6 S2T 6.45161
127 1EQ2 NAP 6.45161
128 2XCG XCG 6.53266
129 4ZL4 4PK 6.53266
130 4UDG NDG 6.62824
131 1D1T NAD 6.70241
132 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 7
133 2VAR KDF 7.02875
134 2VAR KDG 7.02875
135 4OWK NGA 7.24638
136 2WOJ ADP ALF 7.34463
137 1MID LAP 7.69231
138 5G10 6DK 7.91557
139 2P4Y C03 8.30325
140 2NNQ T4B 8.39695
141 3VPC ADP 8.51064
142 3HRD MCN 8.75
143 4WNP 3RJ 8.79397
144 2HI4 BHF 9.04523
145 2VBQ BSJ 9.09091
146 5T2Z 017 9.09091
147 5UR6 8KM 9.39227
148 3E8N ATP 9.67742
149 3E8N VRA 9.67742
150 2MBR EPU 10
151 4XRZ SI6 10.0503
152 2E7Z MGD 10.0503
153 3R96 ACO 10.1064
154 3R96 AMP 10.1064
155 5YRM BGC GLC 10.5634
156 5YRL GLC GLC 10.5634
157 5YRG BGC GLC 10.5634
158 5YRI GLC GLC 10.5634
159 5YRJ BGC GLC 10.5634
160 5YRF GLC GLC 10.5634
161 3ZO7 K6H 10.6383
162 2E2R 2OH 10.6557
163 4NKW PLO 11.809
164 3CXH SMA 12.3077
165 2WME NAP 12.3116
166 5UV1 0FV 14.3216
167 4RF2 NAP 14.3382
168 4C2V YJA 15.9091
169 5N7O 69Y 16.2896
170 4RYV ZEA 17.4194
171 4MPO AMP 18.3007
172 2VE3 REA 20.603
173 1D4D FAD 21.3568
174 1ZOA 140 22.6131
175 3QXV MTX 23.0159
176 2Z3U CRR 30.1508
177 3MDV CL6 31.1558
178 6G5Q EMZ 37.4372
179 5FOI MY8 38.191
180 3R9C ECL 38.9447
181 2D09 FLV 39.196
182 4OQR 2UO 39.6985
183 1Z8O DEB 40.7035
184 3A51 VDY 40.7035
185 2X5W K2B 40.9548
186 3NV6 CAM 41.7085
187 2WM4 VGJ 41.7085
188 3LXI CAM 42.4623
189 3CY2 MB9 42.8571
190 1RE9 DSO 42.9648
191 4JX1 CAM 43.7186
192 4JX1 CAH 43.7186
193 2YOO K2B 43.7186
194 6GK6 MYR 43.7186
195 4B7S QLE 43.7186
196 5XJN 88L 45.7286
197 5L92 MLA 46.9849
198 5L92 C0R 46.9849
Pocket No.: 2; Query (leader) PDB : 4L77; Ligand: CNL; Similar sites found with APoc: 77
This union binding pocket(no: 2) in the query (biounit: 4l77.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3OGN 3OG None
2 4O1Z MXM 1.50754
3 1DMH LIO 1.92926
4 4IPE ANP 2.01005
5 2DXU BT5 2.12766
6 3UDZ ADP 2.26131
7 3NW7 LGV 2.28013
8 2EVL GAL SPH EIC 2.39234
9 1G0N PHH 2.4735
10 1G0N NDP 2.4735
11 3GDN HBX 2.51256
12 3GDN FAD 2.51256
13 2IHU TP9 2.51256
14 3PVW QRX 2.58993
15 5ZCT ANP 2.61438
16 1U7Z PMT 2.65487
17 1N4H REA 2.7027
18 2X24 X24 2.76382
19 5AHS COA 2.76382
20 5AHS FAD 2.76382
21 4DOL PLM 2.76498
22 5MW8 ATP 3.01508
23 5E58 CPZ 3.01508
24 6AMI TRP 3.0303
25 3QVV 3QV 3.05085
26 1X7D NAD 3.42857
27 5F7J ADE 3.4375
28 1M2Z DEX 3.50195
29 2I0G I0G 3.50195
30 3IES M24 3.51759
31 4P6X HCY 3.52941
32 3BQD DAY 3.52941
33 4P6W MOF 3.57143
34 3VX3 ADP 3.62903
35 3G6K POP 3.8961
36 3G6K FAD 3.8961
37 1Q6O LG6 4.16667
38 6BYM HC3 4.4335
39 5EB4 FAD 4.52261
40 2NXW TPP 4.52261
41 2ZKJ ADP 4.56853
42 3AKK ADP 4.61538
43 4WRI OKA 4.6875
44 3EPO MP5 4.77387
45 3RWP ABQ 4.82315
46 4Z24 FAD 5.27638
47 4KBY C2E 5.31401
48 6F6E PLM 5.37975
49 3T50 FMN 5.46875
50 4DS8 A8S 5.53936
51 5G5W R8C 5.71429
52 5L2R MLA 5.77889
53 4O0L NDP 6.18182
54 3T03 3T0 6.33803
55 2HK5 1BM 6.66667
56 2NPA MMB 6.66667
57 4WGF HX2 6.82927
58 4BH1 SIA GAL NAG 7.05521
59 5XPL 8C9 7.38007
60 1DTL BEP 7.45342
61 2WSI FAD 7.51634
62 1HG4 LPP 7.8853
63 4JWH SAH 8.30671
64 5NC1 NAG 8.43882
65 5EEH P9P 8.7766
66 2FDW D3G 8.79397
67 4UUU SAM 9.03226
68 6GBV FMN 9.58904
69 4E2J MOF 12
70 5UFS 1TA 12.0968
71 2WDQ CBE 12.1739
72 2VNI FAD 14.7059
73 2VNI A2P 14.7059
74 3UA1 08Y 20.603
75 6BLD DXJ 40.7035
76 6F8A HIS 42.7136
77 5GWE GWM 43.9698
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