Receptor
PDB id Resolution Class Description Source Keywords
2GBB 2.1 Å EC: 5.4.99.5 CRYSTAL STRUCTURE OF SECRETED CHORISMATE MUTASE FROM YERSINIA PESTIS YERSINIA PESTIS BIOVAR MICROTUS STR. 91001 ALPHA HELICAL BUNDLE ISOMERASE
Ref.: A COMPARATIVE BIOCHEMICAL AND STRUCTURAL ANALYSIS OF THE INTRACELLULAR CHORISMATE MUTASE (RV0948C) FROM MYCOBACTERIUM TUBERCULOSIS H(37)R(V) AND THE SECRETED CHORISMATE MUTASE (Y2828) FROM YERSINIA PESTIS. FEBS J. V. 275 4824 2
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:191;
B:192;
C:193;
D:194;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
SO4 A:198;
A:200;
A:201;
A:202;
A:209;
B:197;
B:203;
B:204;
C:199;
C:205;
C:206;
C:208;
D:207;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GBB 2.1 Å EC: 5.4.99.5 CRYSTAL STRUCTURE OF SECRETED CHORISMATE MUTASE FROM YERSINIA PESTIS YERSINIA PESTIS BIOVAR MICROTUS STR. 91001 ALPHA HELICAL BUNDLE ISOMERASE
Ref.: A COMPARATIVE BIOCHEMICAL AND STRUCTURAL ANALYSIS OF THE INTRACELLULAR CHORISMATE MUTASE (RV0948C) FROM MYCOBACTERIUM TUBERCULOSIS H(37)R(V) AND THE SECRETED CHORISMATE MUTASE (Y2828) FROM YERSINIA PESTIS. FEBS J. V. 275 4824 2
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2GBB - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2GBB - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2GBB - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 HCA 0.576923 0.884615
3 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GBB; Ligand: CIT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2gbb.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2GBB; Ligand: CIT; Similar sites found: 119
This union binding pocket(no: 2) in the query (biounit: 2gbb.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RET PYR 0.00001378 0.50668 None
2 3RET SAL 0.00001378 0.50668 None
3 5JNN 6LM 0.002011 0.45828 None
4 2HHP FLC 0.002188 0.45828 None
5 1UO5 PIH 0.001081 0.45371 None
6 4MNS 2AX 0.01554 0.43739 None
7 5DKK FMN 0.004327 0.43428 None
8 3GGO ENO 0.01698 0.43104 None
9 5EY0 GTP 0.003462 0.42769 None
10 3M6P BB2 0.005452 0.42732 None
11 3E3U NVC 0.001029 0.42195 None
12 1UO4 PIH 0.005779 0.41018 None
13 2VWA PTY 0.01594 0.40772 None
14 5G3N X28 0.01894 0.40585 None
15 3KO0 TFP 0.009762 0.4049 None
16 5HGZ ACO 0.02516 0.40415 None
17 5N8V KZZ 0.01078 0.40149 None
18 5CSD ACD 0.04746 0.4014 None
19 1U25 IHS 0.01937 0.40821 1.28205
20 4OMJ 2TX 0.03866 0.40307 1.28205
21 3PMD 11A 0.01067 0.40422 1.30719
22 3EWK FAD 0.003362 0.4397 1.92308
23 3HY9 098 0.009848 0.41657 1.92308
24 3G4G D71 0.02062 0.40059 1.92308
25 2WPX ACO 0.005376 0.42961 2.5641
26 5AAV GW5 0.02685 0.42884 2.5641
27 2I0G I0G 0.03788 0.41771 2.5641
28 4MGA 27L 0.01781 0.4038 2.5641
29 2YJD YJD 0.01516 0.40343 2.5641
30 3ZLM ANP 0.01902 0.40234 2.5641
31 4H07 IPH 0.001526 0.47234 2.5974
32 2ZXG S23 0.008637 0.42934 3.20513
33 1JPA ANP 0.0102 0.40998 3.20513
34 1ATL 0QI 0.01877 0.40765 3.20513
35 4B52 RDF 0.01251 0.40545 3.20513
36 5E7V M7E 0.0321 0.4039 3.20513
37 5CX6 CDP 0.0052 0.40271 3.20513
38 2ALG HP6 0.006868 0.42799 3.26087
39 2ALG DAO 0.006869 0.42798 3.26087
40 2Z77 NCA 0.0122 0.40347 3.59712
41 5GIC DLC 0.03042 0.40511 3.84615
42 4COL DTP 0.01552 0.40292 3.84615
43 3KP6 SAL 0.01549 0.41247 3.97351
44 4IA6 EIC 0.001121 0.46159 4.48718
45 4ZOM 4Q3 0.01831 0.44743 4.48718
46 3WYJ H78 0.02139 0.43956 4.48718
47 5NTW 98N 0.008577 0.43496 4.48718
48 5APJ 76E 0.009865 0.43052 4.48718
49 5A8E XTK 0.00839 0.42693 4.48718
50 3B9Z CO2 0.01164 0.42387 4.48718
51 4UA3 COA 0.01304 0.41229 4.48718
52 4P6X HCY 0.01448 0.41002 4.48718
53 3KDU NKS 0.04184 0.40627 4.48718
54 5X8Q 82R 0.01618 0.40584 4.48718
55 3R1V AZB 0.02004 0.40921 4.72441
56 5DJT FMN 0.009989 0.41626 4.91803
57 1I0B PEL 0.004006 0.43681 5.12821
58 1YMT DR9 0.007895 0.43418 5.12821
59 4UCC ZKW 0.01859 0.41169 5.12821
60 2Q8H TF4 0.01713 0.40989 5.12821
61 1Y7I SAL 0.01014 0.40741 5.12821
62 4RHP PEF 0.01271 0.4072 5.12821
63 1OCU PIB 0.01601 0.40587 5.12821
64 1GHE ACO 0.02411 0.40364 5.12821
65 4U0S ADP 0.01405 0.40298 5.12821
66 2PW0 TRC 0.01595 0.40094 5.12821
67 2Q1H AS4 0.02064 0.40056 5.12821
68 3JRS A8S 0.002251 0.44403 5.28846
69 3SVJ 4LI 0.01164 0.4165 5.76923
70 1SR7 MOF 0.02218 0.41467 5.76923
71 4PYW ACE THR THR ALA ILE NH2 0.01606 0.41263 5.76923
72 5IR4 ZPE 0.03911 0.41143 5.76923
73 4RKK GLC GLC GLC GLC GLC GLC 0.01168 0.4069 5.76923
74 2W1A TSA 0.000002002 0.58268 6.41026
75 3PE2 E1B 0.003001 0.47338 6.41026
76 4B7P 9UN 0.005667 0.45944 6.41026
77 1YOK P6L 0.01045 0.43636 6.41026
78 3CV2 COA 0.01145 0.40828 6.41026
79 4OEV OXL 0.01179 0.40622 6.41026
80 4I90 CHT 0.01492 0.40164 6.41026
81 5MBC FMN 0.01683 0.40119 6.41026
82 5LJ0 6XX 0.02412 0.40508 6.92308
83 5E4R NAP 0.01526 0.4207 7.05128
84 3H4L ANP 0.01109 0.40341 7.05128
85 2YLD CMO 0.01853 0.40092 7.08661
86 3NMV PYV 0.003004 0.4379 7.69231
87 1GJW GLC 0.006278 0.42435 7.69231
88 1FCH TYR GLN SER LYS LEU 0.0208 0.40979 7.69231
89 3RGA ILD 0.02711 0.40104 7.69231
90 3RV5 DXC 0.005199 0.43713 7.86517
91 5JO1 6LM 0.002784 0.44573 8.33333
92 1J78 OLA 0.0002787 0.43922 8.33333
93 4ZW3 4S9 0.01134 0.43339 8.33333
94 4DS8 A8S 0.001303 0.41692 8.33333
95 3B1M KRC 0.01919 0.40557 8.33333
96 3BQD DAY 0.01042 0.41891 8.97436
97 4LSJ LSJ 0.01085 0.41802 8.97436
98 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.03027 0.40294 8.97436
99 5V4R MGT 0.001588 0.4597 9.61539
100 1M13 HYF 0.02628 0.41081 9.61539
101 2IDO TMP 0.01194 0.40912 9.61539
102 4XDA ADP 0.04051 0.40409 9.61539
103 3RYC GTP 0.03835 0.40215 10.4895
104 1ECM TSA 0.00000004568 0.65673 11.0092
105 4DR9 BB2 0.002613 0.40037 11.5385
106 4DV8 0LX 0.01795 0.42286 12.1795
107 2E2R 2OH 0.01854 0.42212 12.1795
108 4RW3 PLM 0.02897 0.40418 12.8205
109 3W54 RNB 0.003963 0.40005 12.8205
110 4OIC A8S 0.002937 0.43838 14.1026
111 5L7G 6QE 0.0151 0.41243 14.1026
112 1MGP PLM 0.01381 0.41891 14.7436
113 3WCA FPS 0.03509 0.40187 15.3846
114 1VPV PLM 0.03245 0.40115 15.3846
115 4RLT FSE 0.007441 0.41417 17.0068
116 2BLE 5GP 0.03 0.40419 17.3077
117 3Q8G PEE 0.02514 0.42972 18.5897
118 4XRZ SI6 0.02169 0.40288 20.5128
119 3AQT RCO 0.01641 0.40337 26.2821
Pocket No.: 3; Query (leader) PDB : 2GBB; Ligand: CIT; Similar sites found: 45
This union binding pocket(no: 3) in the query (biounit: 2gbb.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YV5 SVR 0.03749 0.44849 None
2 3N7S 3N7 0.01256 0.41312 None
3 4USI ATP 0.02399 0.40482 None
4 4WN5 MVC 0.03029 0.40111 None
5 4AVV GHE 0.01463 0.40083 1.92308
6 2QE4 JJ3 0.04309 0.41913 2.5641
7 1KUK PCA LYS TRP 0.01105 0.41046 2.5641
8 4TV1 36M 0.00796 0.40983 2.5641
9 4TUZ 36J 0.01567 0.40289 2.5641
10 5U3B 7TD 0.021 0.41774 3.20513
11 1RX0 2MC 0.03374 0.40291 3.20513
12 2C43 COA 0.02848 0.40251 3.20513
13 5APK 76E 0.01974 0.4179 4.48718
14 4BAE RWX 0.01038 0.40944 4.48718
15 4NKW PLO 0.02005 0.40546 4.48718
16 5TVF PUT 0.01459 0.40221 4.48718
17 4M8E 29V 0.01986 0.41067 5.12821
18 3TTZ 07N 0.01132 0.40758 5.12821
19 5N87 N66 0.04739 0.4042 5.12821
20 4P8O 883 0.01372 0.40097 5.12821
21 4TQ3 GPP 0.01668 0.40153 5.76923
22 5IF4 6AK 0.02755 0.41019 6.41026
23 3ZPG 5GP 0.01374 0.40044 7.05128
24 5W3Y IHP 0.01264 0.40271 7.69231
25 3HF3 FMN 0.02998 0.40134 8.30946
26 3FUR Z12 0.02292 0.43075 8.33333
27 3G9E RO7 0.02811 0.41555 8.33333
28 5D59 78M 0.04308 0.41379 8.33333
29 3ET3 ET1 0.0185 0.40899 8.33333
30 5C9J STE 0.01351 0.41602 10.2564
31 5K52 OCD 0.02635 0.40271 10.2564
32 3P3G UKW 0.02585 0.41167 10.8974
33 3P3G 3P3 0.02585 0.41167 10.8974
34 5MW4 5JU 0.04382 0.40607 10.8974
35 4WZV E40 0.03443 0.40375 10.8974
36 2Q2Y MKR 0.01741 0.43102 11.5385
37 2Q2Y ADP 0.01814 0.43102 11.5385
38 5EHR 5OD 0.01092 0.41072 11.5385
39 3NTD COA 0.04369 0.40511 11.5385
40 4RC8 STE 0.02924 0.40191 11.5385
41 1DRJ RIP 0.01188 0.40454 16.0256
42 4ZBR DIF 0.03813 0.40727 20.5128
43 5UI2 EQ3 0.04709 0.40333 22.4359
44 1FM9 9CR 0.01548 0.41298 24
45 4HEE 14R 0.02756 0.40006 24
Pocket No.: 4; Query (leader) PDB : 2GBB; Ligand: CIT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2gbb.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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