Receptor
PDB id Resolution Class Description Source Keywords
4RPM 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE SAT DOMAIN FROM THE NON-REDUCING FU POLYKETIDE SYNTHASE CAZM WITH BOUND HEXANOYL CHAETOMIUM GLOBOSUM TRANSFERASE
Ref.: BIOCHEMICAL AND STRUCTURAL BASIS FOR CONTROLLING CH MODULARITY IN FUNGAL POLYKETIDE BIOSYNTHESIS. J.AM.CHEM.SOC. V. 137 9885 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HXC A:402;
Valid;
Atoms found LESS than expected: % Diff = 0.836;
submit data
865.677 C27 H46 N7 O17 P3 S CCCCC...
6NA A:401;
Invalid;
none;
submit data
116.158 C6 H12 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RPM 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE SAT DOMAIN FROM THE NON-REDUCING FU POLYKETIDE SYNTHASE CAZM WITH BOUND HEXANOYL CHAETOMIUM GLOBOSUM TRANSFERASE
Ref.: BIOCHEMICAL AND STRUCTURAL BASIS FOR CONTROLLING CH MODULARITY IN FUNGAL POLYKETIDE BIOSYNTHESIS. J.AM.CHEM.SOC. V. 137 9885 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4RPM - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4RPM - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4RPM - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HXC; Similar ligands found: 135
No: Ligand ECFP6 Tc MDL keys Tc
1 HXC 1 1
2 CO8 0.953125 1
3 DCC 0.945736 1
4 MYA 0.945736 1
5 ST9 0.945736 1
6 5F9 0.945736 1
7 MFK 0.945736 1
8 UCC 0.945736 1
9 BCO 0.898438 0.977528
10 GRA 0.878788 0.955556
11 1HE 0.869231 0.956044
12 1VU 0.868217 0.988764
13 SCA 0.856061 0.955556
14 YNC 0.855072 0.945055
15 3HC 0.854962 0.966292
16 IVC 0.854962 0.966292
17 CS8 0.846715 0.988889
18 MLC 0.840909 0.955556
19 HDC 0.84058 1
20 ACO 0.837209 0.988764
21 HGG 0.835821 0.955556
22 CAA 0.834586 0.966292
23 3KK 0.824427 0.977528
24 COS 0.821705 0.934066
25 CAO 0.821705 0.923913
26 OXK 0.818182 0.955556
27 FAQ 0.816176 0.955556
28 0T1 0.8125 0.955056
29 CO6 0.81203 0.977528
30 2MC 0.80597 0.935484
31 TGC 0.804348 0.945055
32 MC4 0.801471 0.925532
33 FYN 0.796992 0.955056
34 DCA 0.796875 0.955056
35 MRR 0.795775 1
36 MRS 0.795775 1
37 MCA 0.794118 0.966667
38 COO 0.794118 0.955556
39 COK 0.791045 0.934066
40 SOP 0.791045 0.955556
41 UOQ 0.788732 0.977778
42 NHW 0.788732 0.977778
43 NHM 0.788732 0.977778
44 0ET 0.787234 0.977778
45 CMC 0.785185 0.934066
46 8Z2 0.784722 0.988889
47 COA 0.784615 0.955056
48 1GZ 0.782609 0.945055
49 COW 0.782609 0.945055
50 IRC 0.782609 0.966292
51 BYC 0.782609 0.955556
52 AMX 0.780303 0.94382
53 30N 0.780303 0.876289
54 CAJ 0.779412 0.955556
55 BCA 0.776978 0.945055
56 CMX 0.774436 0.933333
57 A1S 0.773723 0.955556
58 2NE 0.77305 0.934783
59 3CP 0.769784 0.934066
60 COF 0.769784 0.913979
61 ETB 0.769231 0.922222
62 HAX 0.762963 0.913043
63 2CP 0.76259 0.945055
64 SCO 0.761194 0.933333
65 1CZ 0.760563 0.945055
66 2KQ 0.757143 0.977778
67 FAM 0.755556 0.913043
68 FCX 0.755556 0.903226
69 SCD 0.753623 0.933333
70 CA6 0.751825 0.887755
71 MCD 0.751825 0.955556
72 4CA 0.751773 0.923913
73 NMX 0.746377 0.865979
74 WCA 0.744828 0.934783
75 4KX 0.739726 0.924731
76 CCQ 0.736111 0.935484
77 CIC 0.736111 0.934066
78 4CO 0.731034 0.923913
79 0FQ 0.731034 0.934066
80 DAK 0.72973 0.924731
81 COA MYR 0.726027 0.966667
82 PLM COA 0.726027 0.966667
83 COA PLM 0.726027 0.966667
84 01A 0.726027 0.894737
85 HFQ 0.722973 0.913979
86 1CV 0.721088 0.955556
87 CA8 0.72028 0.868687
88 YE1 0.71831 0.923077
89 1HA 0.717105 0.934783
90 NHQ 0.715232 0.944444
91 UCA 0.71519 0.977778
92 S0N 0.712329 0.913043
93 01K 0.701299 0.955556
94 CA3 0.687898 0.934066
95 COT 0.685897 0.934066
96 CA5 0.666667 0.894737
97 CO7 0.659864 0.955556
98 93P 0.652439 0.923913
99 93M 0.642857 0.923913
100 COD 0.637681 0.94382
101 HMG 0.612903 0.923077
102 5TW 0.606742 0.93617
103 4BN 0.606742 0.93617
104 OXT 0.60452 0.93617
105 JBT 0.598901 0.916667
106 BSJ 0.566667 0.904255
107 191 0.534591 0.887755
108 PAP 0.527559 0.775281
109 RFC 0.497076 0.956044
110 SFC 0.497076 0.956044
111 PPS 0.492424 0.721649
112 ACE SER ASP ALY THR NH2 COA 0.492228 0.913043
113 A3P 0.480315 0.764045
114 0WD 0.477124 0.755319
115 PTJ 0.4375 0.833333
116 1ZZ 0.4375 0.866667
117 OMR 0.431373 0.877778
118 PUA 0.425926 0.784946
119 3AM 0.421875 0.752809
120 PAJ 0.41958 0.844444
121 YLB 0.419355 0.888889
122 MDE 0.418848 0.978022
123 A22 0.415493 0.777778
124 S2N 0.412587 0.688889
125 A2D 0.409091 0.766667
126 YLP 0.409091 0.888889
127 3OD 0.408163 0.788889
128 AGS 0.405797 0.791209
129 SAP 0.405797 0.791209
130 ATR 0.405797 0.764045
131 NA7 0.40411 0.820225
132 LAQ 0.402597 0.806452
133 PSR 0.401515 0.674157
134 WAQ 0.401361 0.822222
135 ADP 0.4 0.786517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RPM; Ligand: HXC; Similar sites found: 142
This union binding pocket(no: 1) in the query (biounit: 4rpm.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Q3F TLA 0.01172 0.42714 None
2 1V8B ADN 0.01919 0.40064 0.985222
3 1Z45 UPG 0.02843 0.42301 1.23153
4 1JQI CAA 0.03785 0.42374 1.28866
5 1UBY DMA 0.04333 0.41108 1.3624
6 1FP2 HMO 0.005707 0.4574 1.42045
7 2XIQ MLC 0.03953 0.40302 1.47783
8 1QH9 LAC 0.01087 0.42427 1.72414
9 3M6W SAM 0.04463 0.40854 1.72414
10 1DSS NAD 0.03176 0.42946 1.8018
11 4JK3 NAD 0.04733 0.42324 1.9305
12 2PWY SAH 0.02808 0.42969 1.93798
13 3DAG FEG 0.01392 0.44981 1.95531
14 1SS4 CIT 0.01317 0.42893 1.96078
15 3IAE D7K 0.0139 0.45636 1.97044
16 1LVL NAD 0.02425 0.4302 1.97044
17 3HAZ FAD 0.04909 0.42459 1.97044
18 2PTR 2SA 0.04622 0.4214 1.97044
19 1JIL 485 0.03838 0.41742 1.97044
20 4CKL SM8 0.04173 0.41696 1.97044
21 1HDR NAD 0.04982 0.43918 2.04918
22 4IS0 1R4 0.00837 0.45762 2.07469
23 4I71 AGV 0.03585 0.41741 2.12121
24 4CKU P2F 0.02994 0.45188 2.12766
25 4DEM YS4 0.02938 0.46914 2.13333
26 2GGH NLQ 0.0421 0.4346 2.13333
27 1NXJ TLA 0.0315 0.41785 2.18579
28 4AQL TXC 0.02432 0.42497 2.21675
29 2CE7 ADP 0.03335 0.41358 2.21675
30 4O4K 2PK 0.02443 0.40599 2.38095
31 3O55 FAD 0.04879 0.41876 2.4
32 4IVG ANP 0.005356 0.47008 2.46305
33 1YBH FAD 0.04588 0.45869 2.46305
34 1V2X SAM 0.02332 0.42951 2.46305
35 1YBH P22 0.02648 0.41473 2.46305
36 4LXH C1E 0.04883 0.40818 2.52708
37 1KYQ NAD 0.0402 0.41463 2.55474
38 3LST SAH 0.01297 0.43592 2.58621
39 1DR1 NAP 0.03878 0.43672 2.6455
40 1DR1 HBI 0.03878 0.43672 2.6455
41 1P9P SAH 0.018 0.43904 2.68199
42 3BAZ NAP 0.01008 0.45773 2.7027
43 1VJT NAD 0.01859 0.43499 2.70936
44 1XHL TNE 0.01104 0.4239 2.70936
45 3C1O NAP 0.04482 0.41955 2.70936
46 4RNV FMN 0.04273 0.41052 2.75
47 4RNV HBA 0.04726 0.40897 2.75
48 1WL4 COA 0.04622 0.43736 2.77078
49 1H2B NAJ 0.04168 0.4309 2.78552
50 3EE4 MYR 0.04955 0.41274 2.78638
51 3MD0 GDP 0.03561 0.40546 2.8169
52 2VAR AMP 0.00384 0.45959 2.8754
53 3WUC GLC GAL 0.01649 0.41488 2.91971
54 1A8S PPI 0.003568 0.46258 2.9304
55 1RY2 AMP 0.03338 0.42822 2.95567
56 3HY3 10F 0.0489 0.41599 2.95567
57 2JBH 5GP 0.03734 0.40435 2.95567
58 4BAS GNP 0.03571 0.42077 3.01508
59 4P3H 25G 0.04648 0.43802 3.10881
60 1H82 FAD 0.02596 0.46129 3.20197
61 1H82 GZZ 0.02789 0.46129 3.20197
62 1I1Q TRP 0.03712 0.40448 3.20197
63 3SFI 3SF 0.04431 0.43597 3.38983
64 4KCF FMN 0.01138 0.44109 3.44828
65 1CSI OAA 0.03577 0.44064 3.44828
66 1CSI CMX 0.03577 0.44064 3.44828
67 1UMP SQA 0.02653 0.43391 3.44828
68 2PTZ PAH 0.01672 0.43198 3.44828
69 1E4E ADP 0.02378 0.42732 3.44828
70 3PMA SCR 0.0217 0.41442 3.4749
71 3UIE ADX 0.02957 0.41644 3.5
72 3WJP ANP 0.04111 0.41409 3.5503
73 2Q28 ADP 0.02798 0.4251 3.69458
74 3TXO 07U 0.04529 0.40628 3.69458
75 3VPQ GSH 0.02855 0.40538 3.92157
76 2BII MTV 0.02966 0.42834 3.94089
77 3JQ3 ADP 0.01835 0.4233 3.94089
78 2YNM PMR 0.04829 0.41769 3.94089
79 2YBQ SAH 0.03909 0.41697 4.10959
80 1Y75 NAG 0.03685 0.40466 4.23729
81 3JVH HHV 0.005252 0.4536 4.37158
82 1Q3P GLU ALA GLN THR ARG LEU 0.004575 0.45288 4.58716
83 1ZCH FMN 0.03095 0.42427 4.70588
84 1QR0 COA 0.03067 0.41129 4.82456
85 1YFZ IMP 0.01446 0.4209 4.87805
86 2AMV BIN 0.0461 0.44195 4.92611
87 2YPO PHE 0.03843 0.42966 4.92611
88 2I4O ATP 0.00523 0.45244 5.17241
89 4CSV STI 0.01121 0.42357 5.17241
90 4G28 0W8 0.02442 0.41424 5.17241
91 3K3K A8S 0.01671 0.41128 5.21327
92 5RHN 8BR 0.009023 0.44658 5.21739
93 2XNJ NAP 0.02714 0.42413 5.26316
94 3P0K FAD 0.03912 0.42006 5.26316
95 2XNJ FAD 0.01514 0.41985 5.26316
96 6FIV 3TL 0.005403 0.45649 5.30973
97 1XX4 BAM 0.01534 0.40554 5.36398
98 2CSN CKI 0.02275 0.43771 5.38721
99 3NKS ACJ 0.01504 0.4345 5.41872
100 3NKS FAD 0.01841 0.4297 5.41872
101 5YAS FAC 0.01577 0.42682 5.44747
102 2YC5 6BC 0.04946 0.42853 5.66502
103 1UWZ THU 0.0362 0.41357 5.88235
104 2JC9 ADN 0.008077 0.43706 5.91133
105 1F3L SAH 0.03107 0.42572 5.919
106 2ZB3 NDP 0.006735 0.47185 5.94901
107 1U5R ATP 0.04143 0.41033 6.03448
108 4M51 BEZ 0.0102 0.41856 6.15764
109 3F3E LEU 0.04807 0.43117 6.40394
110 1RYH GNP 0.03469 0.40485 6.40394
111 2EWM NAD 0.0209 0.44615 6.4257
112 2WCV FUC 0.01708 0.42497 6.42857
113 3FC2 IBI 0.02688 0.43866 6.56716
114 1GSA ADP 0.01567 0.46879 6.65025
115 1IYE PGU 0.02802 0.43877 6.65025
116 3S7O LBV 0.03862 0.43068 6.65025
117 1GU3 BGC BGC BGC BGC BGC 0.0404 0.40004 6.71141
118 4C2G ALA ALA ALA ALA 0.008085 0.43978 6.95067
119 4NPT 017 0.03598 0.40754 7.07071
120 3ZF8 GDP 0.04755 0.40096 7.21311
121 1KDK DHT 0.03429 0.4233 7.34463
122 2QF7 AGS 0.0425 0.4235 7.38916
123 3U5S FAD 0.02616 0.42836 7.93651
124 2FH5 GTP 0.0421 0.41516 8.41121
125 1YS4 NAP 0.04815 0.41494 8.47458
126 2GJ3 FAD 0.004181 0.4708 9.16667
127 3T1A 5MA 0.03621 0.41716 9.85222
128 1M5B BN1 0.03288 0.455 9.88593
129 3ACC 5GP 0.02053 0.41827 9.94475
130 3RGG AIR 0.04784 0.40081 10.0629
131 2QJY SMA 0.01985 0.4151 10.1124
132 1TU3 GNP 0.04683 0.41979 10.1266
133 1EZV SMA 0.03313 0.42972 10.7527
134 5FIT AP2 0.03559 0.40998 11.5646
135 4JAW GAL NGT 0.008852 0.41286 11.5764
136 4JAW NGT GAL 0.01267 0.4097 11.5764
137 1T0I FMN 0.02452 0.42658 14.1361
138 4BKJ STI 0.03138 0.40321 15.2709
139 1F7K UMP 0.03522 0.42483 15.4412
140 1B4P GPS 0.03315 0.4193 17.9724
141 1H9G COA MYR 0.04205 0.42377 19.3416
142 4WB7 ATP 0.04709 0.40435 40
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