FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2025-09-03

All entries: 45600

Number of unique PDB entries: 8613

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FMODB ID: 7YN9K

Calculation Name: 1GL2-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 1GL2

Chain ID: A

ChEMBL ID:

UniProt ID: O70439

Base Structure: X-ray

Registration Date: 2025-09-02

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptAll
Protonation MOE:Protonate 3D
Complement MOE:Homology Modeling
Water No
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 54
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922
Total energy (hartree)
FMO2-HF: Electronic energy -219535.507668
FMO2-HF: Nuclear repulsion 197591.227144
FMO2-HF: Total energy -21944.280524
FMO2-MP2: Total energy -22008.531855


3D Structure
Snapshot
 
Ligand structure

ligand structure
Ligand Interaction
ligand interaction
Ligand binding energy
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
N/AN/AN/AN/AN/AN/A


Interactive mode: IFIE and PIEDA for fragment #1(A:11:ARG)


Summations of interaction energy for fragment #1(A:11:ARG)
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
2.1396.05215.172-6.759-12.3280.03
Interaction energy analysis for fragmet #1(A:11:ARG)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 1 / q_Mulliken : 0.921 / q_NPA : 0.959
Distance from base fragment(s) [Å]
Dist
Interaction energy by IFIE and PIEDA
[kcal/mol]
| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >
Fragment charge [e]
FCHARGE q_Mulliken
q_NPA q(I=>J)
Residue
Res #    RES   
Sort
Graph Options
X Axis Label
Y Axis Max Y Axis Min
Display   
frag_NumFragment number. ChainChain species. Res #Residue number. RES3-letter code of amino acid residue, ligand and solvent molecule. FCHARGEFormal charge [e]. q_MullikenFragment charge evaluated by Mulliken charge [e]. q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. DISTDistance from Ligand [Å]. TotalIFIE at MP2 level [kcal/mol]. ESElectro static interaction energy by PIEDA [kcal/mol]. EXExchange-repulsion energy by PIEDA [kcal/mol]. CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. DI(MP2)Dispersion energy by PIEDA [kcal/mol]. q(I=>J)Charge transfer value from I to J fragmens [e].
3A13ARG11.0211.0012.0327.3378.41413.391-5.652-8.8170.041
4A14ASN0-0.037-0.0202.135-0.2302.0571.777-0.985-3.080-0.011
5A15LEU00.0460.0284.0845.4365.9850.004-0.122-0.4310.000
6A16GLN00.000-0.0045.8362.9272.9270.0000.0000.0000.000
7A17SER00.0620.0376.6733.7793.7790.0000.0000.0000.000
8A18GLU-1-0.906-0.9567.585-29.359-29.3590.0000.0000.0000.000
9A19VAL0-0.030-0.0109.9263.0873.0870.0000.0000.0000.000
10A20GLU-1-0.954-0.97910.752-21.096-21.0960.0000.0000.0000.000
11A21GLY00.0130.00712.4411.8881.8880.0000.0000.0000.000
12A22VAL00.008-0.00613.7851.7471.7470.0000.0000.0000.000
13A23LYS10.9850.99615.58417.80117.8010.0000.0000.0000.000
14A24ASN00.0100.02817.0321.9481.9480.0000.0000.0000.000
15A25ILE00.0040.00216.9291.0251.0250.0000.0000.0000.000
16A26MET00.003-0.00319.4380.9130.9130.0000.0000.0000.000
17A27THR0-0.015-0.02021.0220.7520.7520.0000.0000.0000.000
18A28GLN00.001-0.01121.0930.9420.9420.0000.0000.0000.000
19A29ASN0-0.021-0.01823.0590.8370.8370.0000.0000.0000.000
20A30VAL00.0010.01825.7380.4290.4290.0000.0000.0000.000
21A31GLU-1-0.873-0.93927.451-10.275-10.2750.0000.0000.0000.000
22A32ARG10.8570.92023.87912.73312.7330.0000.0000.0000.000
23A33ILE0-0.054-0.02530.1290.3900.3900.0000.0000.0000.000
24A34LEU00.0120.01231.2330.3630.3630.0000.0000.0000.000
25A35ALA00.0820.04433.4780.3240.3240.0000.0000.0000.000
26A36ARG10.9040.95134.0259.6159.6150.0000.0000.0000.000
27A37GLY00.0100.00736.0880.2290.2290.0000.0000.0000.000
28A38GLU-1-0.888-0.94038.007-8.187-8.1870.0000.0000.0000.000
29A39ASN0-0.063-0.05137.3790.4060.4060.0000.0000.0000.000
30A40LEU0-0.048-0.02238.0750.1650.1650.0000.0000.0000.000
31A41ASP-1-0.827-0.88441.680-7.399-7.3990.0000.0000.0000.000
32A42HIS0-0.027-0.00843.8560.2460.2460.0000.0000.0000.000
33A43LEU0-0.039-0.02643.4870.1780.1780.0000.0000.0000.000
34A44ARG10.8840.92944.4747.2907.2900.0000.0000.0000.000
35A45ASN00.0650.03947.4420.1690.1690.0000.0000.0000.000
36A46LYS10.9240.96549.2616.4776.4770.0000.0000.0000.000
37A47THR0-0.079-0.05148.7010.0820.0820.0000.0000.0000.000
38A48GLU-1-0.912-0.96050.654-6.308-6.3080.0000.0000.0000.000
39A49ASP-1-0.882-0.93953.625-5.860-5.8600.0000.0000.0000.000
40A50LEU0-0.061-0.01753.2970.1370.1370.0000.0000.0000.000
41A51GLU0-0.064-0.06055.0160.1150.1150.0000.0000.0000.000
42A52ALA00.1080.06456.9260.1200.1200.0000.0000.0000.000
43A53THR0-0.056-0.04459.0380.1510.1510.0000.0000.0000.000
44A54SER0-0.089-0.06059.1730.0990.0990.0000.0000.0000.000
45A55GLU-1-0.845-0.88660.557-5.291-5.2910.0000.0000.0000.000
46A56HIS00.0260.02663.1900.1120.1120.0000.0000.0000.000
47A57PHE00.0150.01363.6840.0930.0930.0000.0000.0000.000
48A58LYS10.9780.99764.3095.1395.1390.0000.0000.0000.000
49A59THR0-0.017-0.02966.5660.1050.1050.0000.0000.0000.000
50A60THR0-0.063-0.04268.9080.1130.1130.0000.0000.0000.000
51A61SER0-0.017-0.02568.4420.0770.0770.0000.0000.0000.000
52A62GLN0-0.089-0.04769.7600.0090.0090.0000.0000.0000.000
53A63LYS10.8100.91472.6064.5414.5410.0000.0000.0000.000
54A64VAL-1-0.910-0.92474.374-4.182-4.1820.0000.0000.0000.000