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Receptor
PDB id Resolution Class Description Source Keywords
4LZJ 2.4 Å EC: 4.2.1.126 CRYSTAL STRUCTURE OF MURQ FROM H.INFLUENZAE WITH BOUND INHIB HAEMOPHILUS INFLUENZAE ALPHA-BETA-ALPHA SANDWICH MURQ YFEU PROTEIN-LIGAND COMPLENAD(P)/FAD-BINDING ROSSMANN FOLD D-MURAMITOL 6-PHOSPHATE LYASE INHIBITOR COMPLEX
Ref.: STRUCTURE OF MURNAC 6-PHOSPHATE HYDROLASE (MURQ) FR HAEMOPHILUS INFLUENZAE WITH A BOUND INHIBITOR. BIOCHEMISTRY V. 52 9358 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 D:401;
C:401;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
22H D:402;
B:401;
Valid;
Valid;
none;
none;
Ki = 0.23 mM
375.266 C11 H22 N O11 P C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LZJ 2.4 Å EC: 4.2.1.126 CRYSTAL STRUCTURE OF MURQ FROM H.INFLUENZAE WITH BOUND INHIB HAEMOPHILUS INFLUENZAE ALPHA-BETA-ALPHA SANDWICH MURQ YFEU PROTEIN-LIGAND COMPLENAD(P)/FAD-BINDING ROSSMANN FOLD D-MURAMITOL 6-PHOSPHATE LYASE INHIBITOR COMPLEX
Ref.: STRUCTURE OF MURNAC 6-PHOSPHATE HYDROLASE (MURQ) FR HAEMOPHILUS INFLUENZAE WITH A BOUND INHIBITOR. BIOCHEMISTRY V. 52 9358 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LZJ Ki = 0.23 mM 22H C11 H22 N O11 P C[C@H](C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LZJ Ki = 0.23 mM 22H C11 H22 N O11 P C[C@H](C(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LZJ Ki = 0.23 mM 22H C11 H22 N O11 P C[C@H](C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 22H; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 22H 1 1
2 LRY 0.460317 0.877551
3 PA5 0.413793 0.693878
4 R10 0.413793 0.693878
5 6PG 0.4 0.693878
6 LG6 0.4 0.693878
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LZJ; Ligand: 22H; Similar sites found with APoc: 158
This union binding pocket(no: 1) in the query (biounit: 4lzj.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 1WUW TSU None
3 1UO5 PIH None
4 1WAP TRP None
5 2BHZ MAL 0.990099
6 4D52 GXL 0.990099
7 3JU6 ARG 0.990099
8 6FWH 5LD 1.01523
9 1XQP 8HG 1.17188
10 5X80 SAL 1.25
11 1TF9 PHI 1.40845
12 5NXX 3Q7 1.49254
13 1KOJ PAN 1.65016
14 5AEW BNL 1.65016
15 4X1Z FUC GAL NDG 1.65016
16 3OBT SLB 1.65016
17 6F8A HIS 1.65016
18 6GPA GAL 1.65016
19 6H1U ASP 1.74216
20 4R29 SAM 1.78571
21 4TQK NAG 1.9802
22 2FVK DUC 1.9802
23 5NCB JZ3 1.9802
24 3QXY SAM 1.9802
25 2CDC XYS 1.9802
26 3I7S PYR 2.05479
27 1Y9Q MED 2.08333
28 4EKQ NPO 2.13904
29 3K4Q IHS 2.31023
30 2W8Q SIN 2.31023
31 1Q19 SSC 2.31023
32 4PTN PYR 2.31023
33 2VZ6 FEF 2.31023
34 2OCI TYC 2.3622
35 2RC8 DSN 2.38095
36 3HSS MLA 2.38908
37 1C3V PDC 2.44898
38 1X92 M7P 2.51256
39 1PCA CIT 2.64026
40 2JK0 ASP 2.64026
41 5D3U TRP 2.64026
42 2CXS F6P 2.64026
43 5ZIC BMA Z4Y NAG 2.64026
44 3BY9 SIN 2.69231
45 4YKI GLY 2.73438
46 3B6O TMP 2.83401
47 2ZE3 AKG 2.90909
48 4XDY HIO 2.9703
49 2FN8 RIP 2.9703
50 3W68 4PT 3.00752
51 1T3D CYS 3.11419
52 2P3V SRT 3.125
53 4UP4 GAL NAG 3.30033
54 3ZQE DXC 3.30033
55 3NIP 16D 3.30033
56 2QZO KN1 3.48837
57 3UUA 0CZ 3.58566
58 4HNN LYS 3.63036
59 1U6R IOM 3.63036
60 5LY1 PPI 3.63036
61 1XTT U5P 3.7037
62 5DX3 EST 3.83142
63 1W55 GPP 3.9604
64 3ZUY TCH 3.9604
65 3GJB AKG 3.9604
66 5TED SKM 3.9823
67 4IRX INS 4.05405
68 4WXJ GLU 4.08922
69 1H5R THM 4.09556
70 1H5S TMP 4.09556
71 1RJW ETF 4.29043
72 2O2C G6Q 4.29043
73 1V8B ADN 4.29043
74 3CV2 OXL 4.29043
75 3JYY PPV 4.29043
76 1KKR 2AS 4.29043
77 6EYT NDG 4.29043
78 5EQ8 HSO 4.33213
79 2CZL TLA 4.41176
80 3CQL NAG 4.52675
81 1MAI I3P 4.58015
82 1C7R PA5 4.62046
83 5G1N PAL 4.62046
84 2IZ1 ATR 4.62046
85 4QYS PLR 4.62046
86 1LT3 GAL BGC 4.85437
87 1GJW GLC 4.9505
88 4IPN 1FT 4.9505
89 4OKD GLC GLC GLC 4.9505
90 1WNB BTL 4.9505
91 1CT9 GLN 4.9505
92 3VPD CIT 4.98221
93 5D9X GSH 5.21739
94 5H41 IFM 5.28053
95 4Z24 FAD 5.28053
96 5YLF BGC 5.28053
97 4X1B MLI 5.28053
98 3GQT UFO 5.28053
99 3HPY MCT 5.28053
100 4RM0 FUC NAG GAL 5.28053
101 4CUB GAL NAG 5.46448
102 5DT6 GLU 5.61798
103 3RET PYR 5.94059
104 3RET SAL 5.94059
105 3ITJ CIT 5.94059
106 3OEN GLU 5.94406
107 3WXL ADP 6.27063
108 4ZNO SUC 6.27063
109 2EG7 OTD 6.27063
110 5VZ0 2BA 6.27063
111 3TL1 JRO 6.28931
112 2PYU IMP 6.39269
113 2OFW ADX 6.73077
114 1DTL BEP 6.8323
115 4C1K PEP 6.87023
116 5O4F 8VE 6.97674
117 2GBB CIT 7.05128
118 4XDZ 40E 7.26073
119 5CHR 4NC 7.29927
120 5CMK LY5 7.33591
121 4ZUL UN1 7.59076
122 6FOF LAT 7.65306
123 1RTW MP5 7.72727
124 1L5J TRA 7.92079
125 2QQD AG2 8.03571
126 2DC1 CIT 8.47458
127 5NFB 8VT 8.52273
128 2CUN 3PG 8.91089
129 5OSW DIU 9.24092
130 3KIF GDL 9.43396
131 1ZPD CIT 9.90099
132 2WPB ZZI 9.90099
133 2H92 C5P 10.0457
134 4F2Q QUS 10.8527
135 1JGS SAL 10.8696
136 1VRP IOM 10.8911
137 5YRG BGC GLC 11.2676
138 5XKR BZE 11.3208
139 2VSU V55 12.3636
140 4IVN BMX 12.5899
141 2ZJ3 G6P 13.5314
142 5L6G XYP 13.5314
143 5LXT GTP 15.3846
144 4AMV F6R 15.5116
145 1MOQ GLP 15.5116
146 5N8V KZZ 15.942
147 5IKB KAI 16.3424
148 2WPF FAD 16.5016
149 2WPF WPF 16.5016
150 5XH2 NPO 16.7939
151 1ECM TSA 21.1009
152 3NB0 G6P 22.1122
153 1X9I G6Q 22.1854
154 2POC BG6 22.4422
155 1N8V BDD 31.25
156 5LU5 M7P 31.4721
157 4LY9 S6P 36.9637
158 4LY9 1YY 36.9637
Pocket No.: 2; Query (leader) PDB : 4LZJ; Ligand: 22H; Similar sites found with APoc: 72
This union binding pocket(no: 2) in the query (biounit: 4lzj.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4C25 13P None
3 3LJU IP9 0.990099
4 3ZX4 2M8 1.9305
5 2AEB ABH 1.9802
6 1C96 FLC 1.9802
7 5UN9 NHT 1.9802
8 2RCA GLY 2.05479
9 2QUN FUD 2.06897
10 5EHS 5OY 2.23881
11 5EHS 2JJ 2.23881
12 3BK2 U5P 2.31023
13 1H74 ILE 2.36486
14 2YJD YJD 2.5
15 5U0L 8YP 2.64026
16 1JS3 PLP 142 2.64026
17 1GQY ACP 2.64026
18 1S20 TLA 3.30033
19 1J78 OLA 3.30033
20 4UP4 NDG 3.30033
21 4UP4 NAG 3.30033
22 4JX1 CAH 3.30033
23 1J78 VDY 3.30033
24 2HK1 FUD 3.30033
25 4O8A 2OP 3.30033
26 4BA5 PXG 3.30033
27 1KAP GLY SER ASN SER 3.30033
28 5XQL C2E 3.43643
29 4MG8 27J 3.52941
30 3WCS MAN NAG GAL 3.54331
31 3WCS MAN NAG 3.54331
32 4UMA GZ3 3.63036
33 1D3V ABH 3.63036
34 5LWY OLB 3.73832
35 3A8H TAY 3.77358
36 5TI9 NFK 3.9604
37 3VMG 9CA 3.9604
38 3WIR BGC 3.9604
39 2ZZV LAC 3.9604
40 2JBM SRT 4.01338
41 4R74 F6P 4.29043
42 5YSQ INS 4.54545
43 3WMX THR 4.62046
44 5IN3 G1P 4.62046
45 5Z21 OXM 4.62046
46 3D91 REM 4.62046
47 4K7O EKZ 4.7619
48 2HFK E4H 5.28053
49 6HL7 CP 5.28053
50 4IU0 ABH 5.28053
51 3AI3 SOE 5.32319
52 5MB4 NDG 5.94059
53 1TUK PGM 5.97015
54 4WBD ADP 6.27063
55 3MBI HSX 6.27178
56 4JGP PYR 6.45161
57 2FGL XYS XYS XYS 6.60066
58 5E4R 40E 7.26073
59 4KQ6 DLZ 7.26257
60 5KXE 6Y2 7.81893
61 1FDJ 13P 8.25082
62 2ZUX RAM 9.24092
63 2OWZ CIT 9.24092
64 4Q3S X7A 9.90099
65 4CPB GAL CN8 10.7438
66 1T0S BML 10.8911
67 5HCN DAO 11.1111
68 1YTM OXD 11.5512
69 2VK2 GZL 11.5512
70 2QQC AG2 11.6071
71 2WDQ CBE 12.4031
72 1PVN MZP 13.8614
Pocket No.: 3; Query (leader) PDB : 4LZJ; Ligand: 22H; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4lzj.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4LZJ; Ligand: 22H; Similar sites found with APoc: 5
This union binding pocket(no: 4) in the query (biounit: 4lzj.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4L9Z OXL 2.31023
2 5U8U FAD 2.64026
3 3SUT OAN 3.63036
4 4C01 QY9 4.60993
5 5HCA BGC 6.20438
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