-->
Receptor
PDB id Resolution Class Description Source Keywords
4LOC 2.26 Å EC: 6.4.1.1 STRUCTURE OF THE CARBOXYL TRANSFERASE DOMAIN FROM RHIZOBIUM PYRUVATE CARBOXYLASE WITH OXAMATE AND BIOTIN RHIZOBIUM ETLI TIM BARREL LIGASE
Ref.: THE ROLE OF BIOTIN AND OXAMATE IN THE CARBOXYLTRANS REACTION OF PYRUVATE CARBOXYLASE. ARCH.BIOCHEM.BIOPHYS. V.562C 70 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OXM B:1105;
A:1105;
C:1106;
D:1105;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
89.05 C2 H3 N O3 C(=O)...
BTN C:1105;
D:1104;
A:1104;
B:1104;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
244.311 C10 H16 N2 O3 S C1[C@...
ZN B:1102;
D:1101;
C:1101;
A:1101;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
MG B:1103;
D:1102;
A:1102;
C:1102;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
CL A:1103;
D:1103;
C:1104;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GOL B:1101;
C:1103;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LOC 2.26 Å EC: 6.4.1.1 STRUCTURE OF THE CARBOXYL TRANSFERASE DOMAIN FROM RHIZOBIUM PYRUVATE CARBOXYLASE WITH OXAMATE AND BIOTIN RHIZOBIUM ETLI TIM BARREL LIGASE
Ref.: THE ROLE OF BIOTIN AND OXAMATE IN THE CARBOXYLTRANS REACTION OF PYRUVATE CARBOXYLASE. ARCH.BIOCHEM.BIOPHYS. V.562C 70 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4M6V - PYR C3 H4 O3 CC(=O)C(=O....
2 4LOC - BTN C10 H16 N2 O3 S C1[C@H]2[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4M6V - PYR C3 H4 O3 CC(=O)C(=O....
2 4LOC - BTN C10 H16 N2 O3 S C1[C@H]2[C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2QF7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 3TW6 - BTI C10 H16 N2 O2 S C1[C@H]2[C....
3 4M6V - PYR C3 H4 O3 CC(=O)C(=O....
4 4LOC - BTN C10 H16 N2 O3 S C1[C@H]2[C....
5 5VYZ - 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
6 5VZ0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OXM; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 OXM 1 1
2 MLM 0.466667 0.607143
3 PYM 0.461538 0.636364
4 HGY 0.4 0.904762
Ligand no: 2; Ligand: BTN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 BTQ 1 1
2 BTN 1 1
3 SHM 0.884615 1
4 SNR 0.807692 1
5 BH7 0.734375 0.921569
6 IMI 0.644068 0.803922
7 BTI 0.62069 0.914894
8 B1R 0.6 0.632353
9 BYT 0.581081 0.87037
10 BNI 0.554054 0.656716
11 41M 0.554054 0.830189
12 B9P 0.5 0.796296
13 ZOF 0.493333 0.833333
14 LUV 0.476744 0.745763
15 NVZ 0.457143 0.75
16 LH3 0.455556 0.666667
17 BSO 0.454545 0.79661
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LOC; Ligand: BTN; Similar sites found with APoc: 12
This union binding pocket(no: 1) in the query (biounit: 4loc.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 3NB0 G6P 1.58228
3 4DDY DN6 1.90114
4 4C01 QY9 3.19149
5 1FUR MLT 4.06852
6 5G6U YJM 4.5977
7 4XJ7 ADE 4.86891
8 2J5V RGP 5.99455
9 4DW4 U5P 6.58683
10 3KP6 SAL 7.28477
11 5A9A UTP 8.23045
12 3EYK EYK 11.0465
Pocket No.: 2; Query (leader) PDB : 4LOC; Ligand: OXM; Similar sites found with APoc: 138
This union binding pocket(no: 2) in the query (biounit: 4loc.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 1RM0 NAI 0.938086
3 6CR2 LFV 1.04822
4 3GDN FAD 1.15163
5 3A23 GAL 1.30293
6 5HSA FAS 1.42405
7 1P3D ANP 1.47368
8 3SSO SAH 1.67064
9 5LIA 6XN 1.74051
10 1KWK GAL 1.74051
11 2YG2 S1P 1.74419
12 2YG2 FLC 1.74419
13 4AG8 AXI 1.89873
14 4ZOA IFM 1.89873
15 3Q9T FAY 1.90641
16 1IZO PAM 1.91847
17 2YPO PHE 1.94805
18 4B7X NAP 2.08333
19 5AK0 8V1 2.21519
20 5GXU FMN 2.21519
21 3UWV 2PG 2.29885
22 1GZF NAD 2.36967
23 1GZF ADP 2.36967
24 1ITZ TPP 2.53165
25 6D5X ATP 2.55102
26 6D5X 5AD 2.55102
27 6D5X 3PO 2.55102
28 2VAR KDG 2.55591
29 2VAR KDF 2.55591
30 2WPX ACO 2.65487
31 2WPW ACO 2.65487
32 6CI9 NAP 2.7027
33 3FWN 6PG 2.70833
34 3FWN ATR 2.70833
35 4DHY S41 2.77186
36 3KDJ A8S 2.9703
37 1BC5 ACE ASN TRP GLU THR PHE 2.97398
38 1F9A ATP 2.97619
39 1UAS GLA 3.03867
40 5KBE IPH 3.05677
41 3F8K COA 3.125
42 5ND5 TPP 3.16456
43 4OAV ACP 3.16456
44 4OTH DRN 3.22581
45 5HGZ ACO 3.29218
46 4QS9 BGC 3.37553
47 1BOB ACO 3.4375
48 4PSW COA 3.47003
49 5HH0 COA 3.5
50 3ABI NAD 3.56164
51 3EWR APR 3.57143
52 2IZ1 RES 3.5865
53 3WQD PLP 999 3.58974
54 1MO9 KPC 3.63289
55 1MO9 FAD 3.63289
56 4NSQ COA 3.68421
57 1P0H ACO 3.77358
58 6FYJ MYR 3.80048
59 6FQZ 6PG 3.84615
60 6G96 ACO 3.97727
61 1NJF AGS 4
62 3ETG GLU 4.19162
63 3ETG NDP 4.19162
64 2VBQ BSJ 4.24242
65 2VDH CAP 4.28571
66 2V68 CAP 4.28571
67 2V63 CAP 4.28571
68 2V6A CAP 4.28571
69 2V67 CAP 4.28571
70 1IR2 CAP 4.28571
71 5MVR ADP 4.32099
72 4JNJ BTN 4.34783
73 1UZD CAP 4.47761
74 4H6U ACO 4.5
75 2B9J ADP 4.53258
76 2B9F ADP 4.53258
77 2B9H ADP 4.53258
78 1RBL CAP 4.58716
79 4JAL SAH 4.79042
80 6H3O FAD 4.90506
81 1UZH CAP 4.91803
82 4GJ3 0XP 4.96689
83 5O4J PJL 5.10949
84 5O4J SAH 5.10949
85 3K56 IS3 5.26316
86 2IV3 UDP 5.26316
87 1H4H XYP XYS XYP 5.26316
88 3AB1 FAD 5.27778
89 5F2T PLM 5.51948
90 1TIQ COA 5.55556
91 6B04 C6J 5.57185
92 3DZT EAH 5.61056
93 3ULK NDP 5.90631
94 4QAR ADE 5.97015
95 3QV1 NAD 6.09756
96 3CIF NAD 6.12813
97 5IVE 6E8 6.36364
98 1ZGA HMK 6.44258
99 4BLW SAH 6.57439
100 1N71 COA 6.66667
101 4UA3 COA 6.70103
102 1FFU CDP 6.74847
103 5CJH 522 6.8038
104 3T4L ZEA 7.03704
105 1CS4 101 7.11111
106 1CS4 FOK 7.11111
107 1TT8 PHB 7.31707
108 5KF6 NAD 7.43671
109 3HKW IX6 7.57315
110 1N62 MCN 7.83133
111 3SRV S19 7.94224
112 2GC0 PAN 7.97872
113 1R37 NAD 8.06916
114 2YAJ 4HP 8.13953
115 1EM6 NBG 8.38608
116 1CJW COT 8.43373
117 4AG9 COA 8.48485
118 4CRZ ACO 8.75912
119 1LBZ FBP 9.12698
120 5OYH T99 9.32642
121 2A9K NAD 9.62567
122 6ESN BWE 10.1124
123 5FVJ ACO 10.241
124 1WDD CAP 10.9375
125 2YYE APC 11.3043
126 1CM0 COA 11.3095
127 1N5S ADL 11.6071
128 1BO4 COA 11.9048
129 5N9Z CAP 12.2302
130 1OLM VTQ 12.6551
131 4OMJ 2TX 14.3885
132 3BLI ACO 15.727
133 5UKL SIX 17.7419
134 4AF5 CIT 18.9474
135 4J4V SVR 18.9516
136 3G08 FEE 19.1919
137 5LS7 ACO 21.9512
138 1RQH PYR 47.1243
Pocket No.: 3; Query (leader) PDB : 4LOC; Ligand: BTN; Similar sites found with APoc: 9
This union binding pocket(no: 3) in the query (biounit: 4loc.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4TVD BGC 1.89873
2 5E70 RCD 2.28758
3 4GK9 MAN BMA MAN MAN MAN 3.22581
4 3NJQ NJQ 4.14508
5 3F9W SAH 4.21687
6 1T0S BML 8.13953
7 2PK4 ACA 8.75
8 2Y69 CHD 15
9 4MPO AMP 15.6863
Pocket No.: 4; Query (leader) PDB : 4LOC; Ligand: OXM; Similar sites found with APoc: 61
This union binding pocket(no: 4) in the query (biounit: 4loc.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2W90 6PG 1.69851
2 3TTY GLA 1.74051
3 4PFC 2QX 1.89873
4 1R9J TPP 1.89873
5 5UR0 NAD 2.00573
6 4UFH GIF 2.21519
7 6E08 NAP 2.3301
8 6C1S EFV 2.53165
9 3NNF AKG 2.61628
10 1CZA GLC 2.68987
11 2ZPA ACO 2.8481
12 5BNW 12V 2.8481
13 4GYW UDP 2.8481
14 2BW7 ECS 3.19635
15 5U3F 7TS 3.26087
16 1F28 UMP 3.367
17 4FL3 ANP 3.48101
18 1ODM ASV 3.62538
19 5XXS COA 3.78788
20 1YUC EPH 3.92157
21 4B5P ACO 4
22 5UNJ RJW 4.08163
23 4E1Z 0MX 4.12371
24 5DH3 5BS 4.12698
25 2ZJ1 ARJ 4.24242
26 2ZJ1 NAD 4.24242
27 3H55 GLA 4.25
28 1Q2C COA 4.32099
29 6B5Q PPI CZS 2KY MLY 1XY 4.44444
30 3LDW IPE 4.54545
31 3LDW ZOL 4.54545
32 1V97 FAD 4.74684
33 5K21 6QF 4.96454
34 1GHE ACO 5.08475
35 3ROE THM 5.28302
36 1U8V FAD 5.30612
37 5UTQ OAN 5.42857
38 2VFT SOR 5.92417
39 1JV1 UD1 5.94059
40 2Z7I 742 6.17647
41 5KF9 ACO 6.40244
42 5LPZ ADP 6.62651
43 2B4R AES 6.66667
44 2B4R NAD 6.66667
45 1KUV CA5 6.76329
46 1WWZ ACO 6.91824
47 5AYV KPL 8.09062
48 3UIM ANP 8.58896
49 1QSM ACO 9.21053
50 4N49 MGT 9.57944
51 2WA4 069 10.0287
52 3RZ3 U94 10.3825
53 5YGE GLU 10.9195
54 5H86 BCO 11.3095
55 3RGA LSB 12.3675
56 1O6U PLM 12.4069
57 5AIG VPR 12.8
58 5LAU AR6 13.9423
59 3A6T 8OG 13.9535
60 4K26 SFF 16.6667
61 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 18
Pocket No.: 5; Query (leader) PDB : 4LOC; Ligand: OXM; Similar sites found with APoc: 43
This union binding pocket(no: 5) in the query (biounit: 4loc.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3GDN HBX 1.15163
2 3D2M COA 1.53509
3 5K8C NAD 1.95531
4 4TXI FAD 2.37342
5 5AHM IMP 2.53165
6 2RHQ GAX 2.53165
7 3IB8 AMP 2.72727
8 3S5Y DGJ 2.76382
9 4EWN 0VR 2.7668
10 1NAA ABL 2.77264
11 4O1P ANP 2.8481
12 4Z87 5GP 2.85714
13 3KDN CAP 2.92793
14 4Z0G 5GP 3.63196
15 1RQJ RIS 3.67893
16 2IID FAD 3.81526
17 3ETG GTP 4.19162
18 5LU5 M7P 4.56853
19 5WYF ILP 4.7619
20 4AF0 IMP 4.85612
21 5O4J 9KH 5.10949
22 4W97 UCA 5.5
23 1NZY BCA 5.57621
24 1PVN MZP 5.58511
25 5DM1 SAH 5.61798
26 5DM1 5D7 5.61798
27 5EB4 FAD 5.6391
28 6B3A SAM 5.85443
29 3PA8 621 5.90551
30 5DLY 5D7 6.39098
31 4KVX ACO 6.41026
32 1M5W DXP 6.99588
33 5UXH GFB 7.62943
34 2NU8 COA 7.63889
35 5BUK FAD 8
36 1IR3 ANP 9.15033
37 2WDQ CBE 9.30233
38 1N4H REA 9.65251
39 1BWV CAP 9.93915
40 5FS0 5JC 9.95261
41 1ZAP A70 10.2339
42 3TLJ SAH 12.0643
43 2Q4V ACO 14.1176
Pocket No.: 6; Query (leader) PDB : 4LOC; Ligand: BTN; Similar sites found with APoc: 1
This union binding pocket(no: 6) in the query (biounit: 4loc.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5GQX GLC GLC GLC GLC 2.53165
Pocket No.: 7; Query (leader) PDB : 4LOC; Ligand: OXM; Similar sites found with APoc: 26
This union binding pocket(no: 7) in the query (biounit: 4loc.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 6GVD FDK 1.21739
2 4WAS NAP 1.92308
3 1I1D 16G 2.48447
4 3EPO MP5 2.61438
5 2IXB NAD 2.7027
6 5E1Q LAT GLA 2.90076
7 3TKI S25 3.00633
8 4ZLU 4PW 3.13199
9 4FFS BIG 3.34728
10 4NW6 2NS 3.71517
11 1PUA COA 4.29448
12 2CNT COA 4.375
13 5LNQ CAA 4.37637
14 2ZXI FAD 4.3956
15 6AYR BIG 4.62185
16 4DXJ 0M9 4.69613
17 5JPH COA 5.55556
18 5W8Q BU4 6.01266
19 3TO7 COA 6.52174
20 3C3N FMN 9.29487
21 6EWZ APC 10.1266
22 5YGE ACO 10.9195
23 2ZHZ ATP 13.1148
24 5ITZ GDP 14.7287
25 1IDA 0PO 15.1515
26 4U9W COA 29.9517
Pocket No.: 8; Query (leader) PDB : 4LOC; Ligand: BTN; Similar sites found with APoc: 38
This union binding pocket(no: 8) in the query (biounit: 4loc.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4EKV BTN 1.88679
2 4JNA FAD 2.05882
3 1F3L SAH 2.18069
4 4MRP GSH 2.37342
5 4OHU 2TK 2.42215
6 4OHU NAD 2.42215
7 4C3Y ANB 2.8481
8 4CDN FO1 2.8481
9 4Z87 5GP 2.85714
10 5N5S NAP 2.91262
11 6ER9 NAP 3.09654
12 4Y30 49L 3.4188
13 4Y30 SAH 3.4188
14 6BHV DQV 3.69004
15 4BUY F37 3.75
16 1PZL MYR 3.79747
17 1O2D NAP 3.79747
18 4RGQ NDP 3.80435
19 4RGQ 13P 3.80435
20 4URF 1PS 4.03226
21 3DLG GWE 4.31818
22 6B5G CQY 4.86815
23 6B5G NAD 4.86815
24 2VWA PTY 5.94059
25 6ARJ SAH 6.01719
26 6ARJ BW4 6.01719
27 5DX1 SFG 6.01719
28 5DXA SFG 6.01719
29 5DWQ SFG 6.01719
30 5DX0 SFG 6.01719
31 5DX8 SFG 6.01719
32 1VHD NAP 7.27763
33 6C8T EQJ 8.24468
34 6C92 EQJ 8.24468
35 6ALW BMJ 10.4167
36 4MSG 2C6 12.9032
37 5NWD 9C8 14.2857
38 3N7S 3N7 20
APoc FAQ
Feedback