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Receptor
PDB id Resolution Class Description Source Keywords
1QH8 1.6 Å EC: 1.18.6.1 NITROGENASE MOFE PROTEIN FROM KLEBSIELLA PNEUMONIAE, AS-CRYS (MIXED OXIDATION) STATE KLEBSIELLA PNEUMONIAE BIOLOGICAL NITROGEN FIXATION NITROGEN METABOLISM MOLYBDOENELECTRON TRANSFER OXIDOREDUCTASE
Ref.: NEW INSIGHTS INTO STRUCTURE-FUNCTION RELATIONSHIPS NITROGENASE: A 1.6 A RESOLUTION X-RAY CRYSTALLOGRAP OF KLEBSIELLA PNEUMONIAE MOFE-PROTEIN. J.MOL.BIOL. V. 292 871 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CFM A:503;
C:503;
Part of Protein;
Part of Protein;
none;
none;
submit data
775.44 Fe7 Mo S9 S1[Fe...
CL B:2902;
D:2901;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
CLF A:505;
C:505;
Part of Protein;
Part of Protein;
none;
none;
submit data
671.215 Fe8 S7 [S]12...
EDO A:2909;
A:2910;
A:2911;
A:2912;
A:2915;
B:2903;
B:2904;
B:2905;
B:2906;
B:2907;
B:2913;
C:2914;
D:2908;
D:2916;
D:2917;
D:2918;
D:2919;
Invalid;
Invalid;
Invalid;
Invalid;
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;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
HCA A:501;
C:501;
Valid;
Valid;
none;
none;
submit data
206.15 C7 H10 O7 C(C[C...
MG A:3001;
B:3002;
B:3003;
B:3004;
C:3005;
D:3006;
D:3007;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QH8 1.6 Å EC: 1.18.6.1 NITROGENASE MOFE PROTEIN FROM KLEBSIELLA PNEUMONIAE, AS-CRYS (MIXED OXIDATION) STATE KLEBSIELLA PNEUMONIAE BIOLOGICAL NITROGEN FIXATION NITROGEN METABOLISM MOLYBDOENELECTRON TRANSFER OXIDOREDUCTASE
Ref.: NEW INSIGHTS INTO STRUCTURE-FUNCTION RELATIONSHIPS NITROGENASE: A 1.6 A RESOLUTION X-RAY CRYSTALLOGRAP OF KLEBSIELLA PNEUMONIAE MOFE-PROTEIN. J.MOL.BIOL. V. 292 871 1999
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1QGU - HCA C7 H10 O7 C(C[C@@](C....
2 1QH1 - HCA C7 H10 O7 C(C[C@@](C....
3 1QH8 - HCA C7 H10 O7 C(C[C@@](C....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1QGU - HCA C7 H10 O7 C(C[C@@](C....
2 1QH1 - HCA C7 H10 O7 C(C[C@@](C....
3 1QH8 - HCA C7 H10 O7 C(C[C@@](C....
4 4ND8 - HCA C7 H10 O7 C(C[C@@](C....
5 2MIN - HCA C7 H10 O7 C(C[C@@](C....
6 5BVG - HCA C7 H10 O7 C(C[C@@](C....
7 5VQ4 - HCA C7 H10 O7 C(C[C@@](C....
8 6BBL - HCA C7 H10 O7 C(C[C@@](C....
9 3MIN - HCA C7 H10 O7 C(C[C@@](C....
10 5BVH - HCA C7 H10 O7 C(C[C@@](C....
11 4XPI - HCA C7 H10 O7 C(C[C@@](C....
12 3U7Q - HCA C7 H10 O7 C(C[C@@](C....
13 1FP4 - HCA C7 H10 O7 C(C[C@@](C....
14 5CX1 - HCA C7 H10 O7 C(C[C@@](C....
15 3K1A - HCA C7 H10 O7 C(C[C@@](C....
16 4WNA - HCA C7 H10 O7 C(C[C@@](C....
17 5KOH - HCA C7 H10 O7 C(C[C@@](C....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1QGU - HCA C7 H10 O7 C(C[C@@](C....
2 1QH1 - HCA C7 H10 O7 C(C[C@@](C....
3 1QH8 - HCA C7 H10 O7 C(C[C@@](C....
4 4ND8 - HCA C7 H10 O7 C(C[C@@](C....
5 2MIN - HCA C7 H10 O7 C(C[C@@](C....
6 5BVG - HCA C7 H10 O7 C(C[C@@](C....
7 5VQ4 - HCA C7 H10 O7 C(C[C@@](C....
8 6BBL - HCA C7 H10 O7 C(C[C@@](C....
9 3MIN - HCA C7 H10 O7 C(C[C@@](C....
10 5BVH - HCA C7 H10 O7 C(C[C@@](C....
11 4XPI - HCA C7 H10 O7 C(C[C@@](C....
12 3U7Q - HCA C7 H10 O7 C(C[C@@](C....
13 1FP4 - HCA C7 H10 O7 C(C[C@@](C....
14 5CX1 - HCA C7 H10 O7 C(C[C@@](C....
15 3K1A - HCA C7 H10 O7 C(C[C@@](C....
16 4WNA - HCA C7 H10 O7 C(C[C@@](C....
17 5VQ3 - HCA C7 H10 O7 C(C[C@@](C....
18 5VPW - HCA C7 H10 O7 C(C[C@@](C....
19 4WES - HCA C7 H10 O7 C(C[C@@](C....
20 4WN9 - HCA C7 H10 O7 C(C[C@@](C....
21 5KOH - HCA C7 H10 O7 C(C[C@@](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HCA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 HCA 1 1
2 CIT 0.576923 0.884615
3 7QD 0.454545 0.92
4 2FT 0.40625 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QH8; Ligand: HCA; Similar sites found with APoc: 91
This union binding pocket(no: 1) in the query (biounit: 1qh8.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5U97 PIT 1.34875
2 5ZYN FAD 2.12314
3 3UZO GLU 2.23464
4 2GRU NAD 2.44565
5 1RF6 S3P 2.57611
6 1RF6 GPJ 2.57611
7 3B20 NAD 2.65487
8 4OOE NDP 2.72277
9 5UAO FAD 2.95749
10 3CIF G3H 3.06407
11 3CIF NAD 3.06407
12 5O98 NAP 3.15457
13 3E8N ATP 3.22581
14 3E8N VRA 3.22581
15 5WKC FAD 3.24963
16 2CHG ANP 3.53982
17 2O2C G6Q 3.55649
18 1DR1 HBI 3.7037
19 1DR1 NAP 3.7037
20 2WPW ACO 3.83481
21 1W6U NAP 3.97351
22 4DP3 MMV 3.9749
23 4B7S QLE 4.12844
24 5GS9 ARG 4.1543
25 4ZUL UN1 4.1841
26 1QM5 PLP 4.1841
27 5I39 FAD 4.65686
28 5NTW 98N 4.66926
29 1KHZ ADV 4.78469
30 4HDH ATP 4.81172
31 2GMH FAD 4.81696
32 4B9E FAH 4.98339
33 1KYV RBF 5.03145
34 3EVF GTA 5.05415
35 3EVF SAH 5.05415
36 4C5N PXL 5.07246
37 4C5N ACP 5.07246
38 1YRE COA 5.07614
39 5FUS DAO 5.22648
40 4G5H NAP 5.23416
41 4G5H UD7 5.23416
42 4RQU NAD 5.33333
43 1PS9 NAP 5.43933
44 2WUF KEM 5.49828
45 1H0H 2MD 5.60748
46 1OC2 NAD 5.74713
47 1OC2 TDX 5.74713
48 2C6Q IMP 6.26781
49 3SIX GDP 6.36364
50 2B99 RDL 6.41026
51 5UMY TNN 6.42857
52 2VDV SAM 6.50407
53 1PVN MZP 6.64894
54 2AQX ATP 6.92042
55 1G42 CP2 7.09459
56 4DFU QUE 7.14286
57 3OEN GLU 7.34266
58 5ULP KB1 7.46269
59 5BN3 ADP 7.53138
60 5H62 UDP 7.75862
61 1M5B BN1 7.98479
62 1EJB INJ 8.33333
63 5UAV NDP 8.38509
64 5UAV TFB 8.38509
65 4Q9N NAI 8.38926
66 3ZEI AWH 8.70968
67 5L4S NAP 8.80503
68 5L4S 6KX 8.80503
69 3U7S 017 9.09091
70 2APC UDM 9.41423
71 3QV1 NAD 9.7561
72 3O5N BR0 9.82143
73 2Y88 2ER 9.83607
74 1GZF ADP 9.95261
75 1JV1 UD1 10.6695
76 3CMC NAD 11.0778
77 2ZSC BTN 11.3475
78 5SVV FMN 11.6788
79 4KQ6 DLZ 12.8492
80 1FWM CB3 12.8788
81 4YWV SSN 12.9032
82 3D36 ADP 13.5246
83 1TU3 GNP 13.9241
84 3S43 478 14.1414
85 4OHU NAD 14.1869
86 4OHU 2TK 14.1869
87 4CRZ ACO 15.3285
88 5LS7 ACO 17.0732
89 1NBU PH2 17.6471
90 5KQA GSH 18.9394
91 1W85 TDP 22.449
Pocket No.: 2; Query (leader) PDB : 1QH8; Ligand: HCA; Similar sites found with APoc: 24
This union binding pocket(no: 2) in the query (biounit: 1qh8.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3V2U GLA 1.82648
2 2IVD FAD 1.88285
3 6B5G NAD 2.09205
4 5IUW IAC 3.01811
5 5FJN FAD 3.07018
6 5FJN BE2 3.07018
7 3QJ4 FAD 3.21637
8 1C7O PPG 3.50877
9 4EUE NAI 5.02392
10 5IF4 6AK 5.03145
11 2NVA PL2 5.64516
12 2JAJ D20 5.88235
13 2GCE SFC 6.11111
14 2GCE RFC 6.11111
15 4MOP 2H5 6.35838
16 3NYC FAD 6.56168
17 3NYC IAR 6.56168
18 2A8Y MTA 6.66667
19 6FYZ EBE 7.8481
20 2PR5 FMN 9.09091
21 5F7J ADE 10.3125
22 6CI9 NAP 10.8108
23 1OAA OAA 11.9691
24 4WOP CTP 14.6667
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