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Receptor
PDB id Resolution Class Description Source Keywords
3LXI 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CAMPHOR-BOUND CYP101D1 NOVOSPHINGOBIUM AROMATICIVORANS CYTOCHROME P450 FOLD HEME IRON METAL-BINDING MONOOXYGENAOXIDOREDUCTASE
Ref.: MOLECULAR CHARACTERIZATION OF A CLASS I P450 ELECTR TRANSFER SYSTEM FROM NOVOSPHINGOBIUM AROMATICIVORAN DSM12444 J.BIOL.CHEM. V. 285 27372 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAM A:423;
B:423;
Valid;
Valid;
none;
none;
Kd = 9.1 uM
152.233 C10 H16 O CC1([...
HEM A:422;
B:422;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
PO4 A:424;
A:425;
A:426;
B:424;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LXI 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CAMPHOR-BOUND CYP101D1 NOVOSPHINGOBIUM AROMATICIVORANS CYTOCHROME P450 FOLD HEME IRON METAL-BINDING MONOOXYGENAOXIDOREDUCTASE
Ref.: MOLECULAR CHARACTERIZATION OF A CLASS I P450 ELECTR TRANSFER SYSTEM FROM NOVOSPHINGOBIUM AROMATICIVORAN DSM12444 J.BIOL.CHEM. V. 285 27372 2010
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4C9O - CAM C10 H16 O CC1([C@@H]....
2 4C9N - CAM C10 H16 O CC1([C@@H]....
3 3LXI Kd = 9.1 uM CAM C10 H16 O CC1([C@@H]....
4 4C9P - CAM C10 H16 O CC1([C@@H]....
5 4C9K - CAM C10 H16 O CC1([C@@H]....
6 4C9L - CAM C10 H16 O CC1([C@@H]....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4C9O - CAM C10 H16 O CC1([C@@H]....
2 4C9N - CAM C10 H16 O CC1([C@@H]....
3 3LXI Kd = 9.1 uM CAM C10 H16 O CC1([C@@H]....
4 4C9P - CAM C10 H16 O CC1([C@@H]....
5 4C9K - CAM C10 H16 O CC1([C@@H]....
6 4C9L - CAM C10 H16 O CC1([C@@H]....
50% Homology Family (75)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4L4D - CAM C10 H16 O CC1([C@@H]....
2 2QBL - CAM C10 H16 O CC1([C@@H]....
3 1RE9 Kd ~ 0.02 uM DSO C31 H45 N3 O3 S CN(C)c1ccc....
4 3FWG - CAM C10 H16 O CC1([C@@H]....
5 5IK1 - CAM C10 H16 O CC1([C@@H]....
6 2QBO - CAM C10 H16 O CC1([C@@H]....
7 3FWJ - CAM C10 H16 O CC1([C@@H]....
8 2CP4 - CAM C10 H16 O CC1([C@@H]....
9 1DZ6 - CAM C10 H16 O CC1([C@@H]....
10 4L4G - CAM C10 H16 O CC1([C@@H]....
11 2Z97 Kd = 3 mM CAM C10 H16 O CC1([C@@H]....
12 1DZ9 - CAM C10 H16 O CC1([C@@H]....
13 1NOO - CAH C10 H16 O2 CC1([C@H]2....
14 1IWI Kd = 22 uM CAM C10 H16 O CC1([C@@H]....
15 3FWI - CAM C10 H16 O CC1([C@@H]....
16 4CP4 - CAM C10 H16 O CC1([C@@H]....
17 2A1O - CAM C10 H16 O CC1([C@@H]....
18 1K2O - RFA C54 H75 F8 N7 Ru CC1=CC2C3C....
19 4L4F - CAM C10 H16 O CC1([C@@H]....
20 1O76 - CAM C10 H16 O CC1([C@@H]....
21 4L4A - CAM C10 H16 O CC1([C@@H]....
22 1LWL Kd ~ 0.02 uM DSO C31 H45 N3 O3 S CN(C)c1ccc....
23 2CPP - CAM C10 H16 O CC1([C@@H]....
24 6CPP - CAE C10 H18 CC1(C2CCC1....
25 5WK9 Kd = 32.2 uM CAM C10 H16 O CC1([C@@H]....
26 1YRC - CAM C10 H16 O CC1([C@@H]....
27 2ZAX - CAM C10 H16 O CC1([C@@H]....
28 1T87 - CAM C10 H16 O CC1([C@@H]....
29 2ZWU - CAM C10 H16 O CC1([C@@H]....
30 2H7R Kd = 55.9 uM 1MZ C4 H7 N2 Cn1cc[nH+]....
31 2A1M - CAM C10 H16 O CC1([C@@H]....
32 8CPP - TCM C10 H16 S CC1([C@@H]....
33 4G3R - CAM C10 H16 O CC1([C@@H]....
34 1DZ8 - CAM C10 H16 O CC1([C@@H]....
35 3CPP - CAM C10 H16 O CC1([C@@H]....
36 4L4C - CAM C10 H16 O CC1([C@@H]....
37 3CP4 - ADM C10 H16 C1C2CC3CC1....
38 2FEU - CAM C10 H16 O CC1([C@@H]....
39 2GQX Kd = 1.71 uM 5CL C6 H Cl5 c1c(c(c(c(....
40 2ZAW - CAM C10 H16 O CC1([C@@H]....
41 1AKD - CAM C10 H16 O CC1([C@@H]....
42 5CPP - ADO C10 H14 O C1C2CC3CC1....
43 1T88 - CAM C10 H16 O CC1([C@@H]....
44 3FWF - CAM C10 H16 O CC1([C@@H]....
45 4L49 - CAM C10 H16 O CC1([C@@H]....
46 2QBN - CAM C10 H16 O CC1([C@@H]....
47 1GEB - CAM C10 H16 O CC1([C@@H]....
48 5CP4 - CAM C10 H16 O CC1([C@@H]....
49 1T85 - CAM C10 H16 O CC1([C@@H]....
50 4L4B - CAM C10 H16 O CC1([C@@H]....
51 1PHE - PIY C9 H8 N2 c1ccc(cc1)....
52 3L63 - CAM C10 H16 O CC1([C@@H]....
53 7CPP - NCM C7 H10 O C1C[C@@H]2....
54 1J51 - TCZ C6 H3 Cl3 c1c(cc(cc1....
55 1T86 - CAM C10 H16 O CC1([C@@H]....
56 1YRD - CAM C10 H16 O CC1([C@@H]....
57 2ZWT - CAM C10 H16 O CC1([C@@H]....
58 1MPW Kd = 1.1 uM TMH C10 H16 CC1=CC[C@@....
59 1DZ4 - CAM C10 H16 O CC1([C@@H]....
60 5WK7 - CAH C10 H16 O2 CC1([C@H]2....
61 2QBM - CAM C10 H16 O CC1([C@@H]....
62 4EK1 - CAM C10 H16 O CC1([C@@H]....
63 1IWJ Kd = 79 uM CAM C10 H16 O CC1([C@@H]....
64 6CP4 - CAM C10 H16 O CC1([C@@H]....
65 4L4E - CAM C10 H16 O CC1([C@@H]....
66 2A1N - CAM C10 H16 O CC1([C@@H]....
67 4CPP - ADM C10 H16 C1C2CC3CC1....
68 1UYU - CAM C10 H16 O CC1([C@@H]....
69 3NV6 Kd = 3.1 uM CAM C10 H16 O CC1([C@@H]....
70 4C9O - CAM C10 H16 O CC1([C@@H]....
71 4C9N - CAM C10 H16 O CC1([C@@H]....
72 3LXI Kd = 9.1 uM CAM C10 H16 O CC1([C@@H]....
73 4C9P - CAM C10 H16 O CC1([C@@H]....
74 4C9K - CAM C10 H16 O CC1([C@@H]....
75 4C9L - CAM C10 H16 O CC1([C@@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CAM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CAM 1 1
2 TCM 0.566667 0.678571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LXI; Ligand: CAM; Similar sites found with APoc: 184
This union binding pocket(no: 1) in the query (biounit: 3lxi.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3G4Q MCH None
2 5KD8 TNR 1.42518
3 2YPO PHE 1.66271
4 4OUC 5ID 1.68067
5 2B9F ADP 1.69972
6 4AOA IK2 1.90024
7 3FV3 IVA VAL VAL STA ALA STA 2.0649
8 1YOK P6L 2.34375
9 1YUC EPH 2.35294
10 3W8X FTK 2.3753
11 5UV1 0FV 2.3753
12 6EAC ANP 2.3753
13 1U59 STU 2.43902
14 3UP3 XCA 2.46914
15 3WCZ CIT 2.5974
16 5XEG AKG 2.5974
17 3UG4 AHR 2.61283
18 2RH1 CAU 2.61283
19 5GM1 SAH 2.6936
20 3E2M E2M 2.7027
21 1OLM VTQ 2.72953
22 3KFC 61X 2.7668
23 3OV6 MK0 2.77078
24 3JQG NAP 2.77778
25 3JQ7 NAP 2.77778
26 5JCJ NAP 2.77778
27 1YP0 PEF 2.92887
28 4L3L 5FI 2.96053
29 4ITU NAI 2.97398
30 4R5Z SIN 2.99728
31 4POJ 2VP 3.0303
32 4M8E 29V 3.0303
33 5OMY 9YE 3.06905
34 1HKU NAD 3.07263
35 1V8B NAD 3.08789
36 1KPH SAH 3.13589
37 2FLI DX5 3.18182
38 6C8T EQJ 3.19149
39 4GJ3 0XP 3.31126
40 6BMM OLB 3.41297
41 3ET1 ET1 3.43643
42 3WSJ MK1 3.44828
43 1V0O INR 3.47222
44 2YI0 YI0 3.49345
45 4NBW NAD 3.50195
46 2JFZ DGL 3.52941
47 2JFZ 003 3.52941
48 4RQL SNE 3.56295
49 3VRY B43 3.56295
50 4R38 RBF 3.57143
51 4JD3 PLM 3.68272
52 4JD3 COA 3.68272
53 2E2R 2OH 3.68852
54 1H9G COA MYR 3.7037
55 3P0K FAD 3.7594
56 1OKE BOG 3.80711
57 3KC1 2T6 3.85757
58 4P6X HCY 3.92157
59 3ANP DCC 3.92157
60 3RY9 1CA 4
61 4E2J MOF 4
62 3GN8 DEX 4.01606
63 5UFS 1TA 4.03226
64 6AM8 PLT 4.0404
65 5X8I SQZ 4.04624
66 2X2M X2M 4.14013
67 4DR9 BB2 4.16667
68 2I0G I0G 4.28016
69 1RQJ RIS 4.34783
70 1U3R 338 4.56432
71 1QFT HSM 4.57143
72 3OLL EST 4.58333
73 2YJD YJD 4.58333
74 3KDU NKS 4.69314
75 1Z45 UPG 4.75059
76 4B7X NAP 4.7619
77 3FUR Z12 4.77941
78 5TWO 7MV 4.77941
79 1KEV NDP 4.8433
80 4Q9M 2ZW 4.87805
81 5DXE EST 4.98084
82 5WGD EST 4.98084
83 5WGQ EST 4.98084
84 5DX3 EST 4.98084
85 5DXG EST 4.98084
86 1SR7 MOF 5.01931
87 5HYR EST 5.03876
88 2QZO KN1 5.03876
89 2QA8 GEN 5.03876
90 1GHE ACO 5.08475
91 4MG7 27H 5.09804
92 4MGB XDH 5.09804
93 4MGD 27N 5.09804
94 2OCI TYC 5.11811
95 5A5W GUO 5.13834
96 2BJ4 OHT 5.15873
97 3UUD EST 5.17928
98 2NNQ T4B 5.34351
99 4EKQ NPO 5.34759
100 3OND ADN 5.70071
101 3OND NAD 5.70071
102 4X7Q 3YR 5.70071
103 3SRV S19 5.77617
104 5LVP ATP 5.78778
105 2ZRU FMN 5.97826
106 5TO8 7FM 6.02837
107 1S17 GNR 6.11111
108 1M2Z DEX 6.22568
109 4WNP 3RJ 6.27178
110 3BQD DAY 6.27451
111 2HI4 BHF 6.4133
112 3G08 FEE 7.01754
113 1G27 BB1 7.14286
114 4UDB CV7 7.35294
115 4NKW PLO 7.36342
116 4RFR RHN 7.38916
117 4HBM 0Y7 7.5
118 1EK6 UPG 7.60095
119 1EK6 NAI 7.60095
120 3RS8 APR 7.60095
121 4D7M TDC 7.8341
122 5EFQ ADP 7.83582
123 6C1S EFV 7.83848
124 2GJ3 FAD 8.33333
125 5K8P 6R8 8.55107
126 4OGN 2U5 8.57143
127 3BU5 ATP 9.02613
128 2VBQ BSJ 9.09091
129 4OAS 2SW 9.375
130 5HCV 60R 9.72763
131 5I3B HQE 9.7561
132 4BCN T9N 9.92366
133 1KY8 NAP 9.97625
134 5LMK 6ZK 10.0775
135 6CI9 NAP 10.4247
136 3E5A VX6 10.4478
137 5FVJ ACO 11.4458
138 6CR2 LFV 11.639
139 1RV1 IMZ 11.7647
140 4C5N ACP 11.9565
141 2Y69 CHD 13.1579
142 6M7X JD7 13.6364
143 2VE3 REA 13.7767
144 2EW5 Y12 13.8122
145 5Z2L NDP 13.8776
146 5WNL STU 14.7268
147 1ZOA 140 15.9145
148 3MZS HC9 17.3397
149 2FDW D3G 17.5772
150 3IDB ANP 17.7143
151 5Z84 CHD 18.3486
152 5ZCO CHD 18.3486
153 3UA1 08Y 18.5273
154 2NNJ 225 19.715
155 2Z6C FMN 20.155
156 3MDV CL6 20.4276
157 3CX5 SMA 21.5054
158 3CXH SMA 21.5054
159 3TIK JKF 22.3278
160 3B99 U51 23.5154
161 3N9Y CLR 25.4386
162 3ET3 ET1 27.3973
163 2Z3U CRR 28.0285
164 2HFP NSI 28.3688
165 3NA0 2DC 29.4118
166 6GK6 MYR 29.6837
167 4J6C STR 29.7561
168 2WH8 II2 29.7821
169 4UHL VFV 31.1164
170 2XFH CL6 32.3601
171 1Z8O DEB 32.4257
172 3R9C ECL 33.4928
173 2X5W K2B 34.6793
174 3CV9 VDX 35.4369
175 5FOI MY8 36.0294
176 3A51 VDY 36.253
177 2D09 FLV 36.6093
178 3ABA FLI 37.7171
179 3WVS RRM 38.6534
180 2WM4 VGJ 40.1425
181 2YOO K2B 41.769
182 4L77 CNL 42.4623
183 4B7S QLE 42.5178
184 2B9H ADP 42.8571
Pocket No.: 2; Query (leader) PDB : 3LXI; Ligand: CAM; Similar sites found with APoc: 45
This union binding pocket(no: 2) in the query (biounit: 3lxi.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2B9J ADP 1.69972
2 4NZN 2OU 1.81818
3 4NZN ANP 1.81818
4 4GCZ FMN 1.81818
5 3EMY IVA VAL VAL STA ALA STA 1.82371
6 3IL6 B83 1.86916
7 5DQ8 FLF 2.08333
8 1DB1 VDX 2.3166
9 3W8X FAD 2.3753
10 4XB2 HSE 2.38806
11 5UNJ RJW 2.44898
12 1N46 PFA 2.71318
13 5NTW 98N 2.72374
14 2WKV COA 2.80612
15 2ZB3 NDP 2.83286
16 3FAL REA 2.89256
17 5LX9 OLB 2.9316
18 6APL C5P 3.20856
19 3LU1 UD2 3.2967
20 1G2N EPH 3.40909
21 2R40 EPH 3.42205
22 1UGX GAL MGC 3.7594
23 4ZOW CLM 3.83632
24 5G09 6DF 4.038
25 5XDT MB3 4.038
26 6G33 5ID 4.12979
27 4J26 EST 4.58333
28 4J24 EST 4.58333
29 4TUZ 36J 5.09804
30 4WUJ FMN 5.44218
31 4CRZ ACO 5.70071
32 3I54 CMP 6.0241
33 5DH3 5BS 6.34921
34 1SAY PYR 6.37119
35 3RSR N5P 6.65083
36 3R1V AZB 7.08661
37 1Q23 FUA 8.21918
38 4LWU 20U 8.23529
39 5H62 UDP 8.62069
40 5JO1 6LM 9.72973
41 4NW6 2NS 10.5263
42 2Z7R STU 10.9034
43 5LS7 ACO 34.1463
44 3CY2 MB9 35.7143
45 4UBS DIF 40.7125
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