FMO DATABASE

FMODB ID: 8G7YY

Calculation Name: 1GL2-C-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1GL2

Chain ID: C

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
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	60
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-254101.415363
FMO2-HF: Nuclear repulsion	229227.904835
FMO2-HF: Total energy	-24873.510527
FMO2-MP2: Total energy	-24945.198892

3D Structure Molmil

Snapshot

Ligand structure

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/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(C:139:MET)

Summations of interaction energy for fragment #1(C:139:MET)

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.
24.718	32.385	3.602	-4.722	-6.547	-0.041

Interaction energy analysis for fragmet #1(C:139:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.870 / q_NPA : 0.938

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

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

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].
3	C	141	ARG	1	1.013	0.993	3.807	30.394	32.238	-0.015	-0.895	-0.934	0.000
5	C	143	THR	0	0.040	-0.006	2.482	-6.989	-4.185	1.470	-1.978	-2.296	-0.020
6	C	144	GLN	0	0.065	0.035	2.506	-10.204	-7.194	2.148	-1.847	-3.312	-0.021
7	C	145	SER	0	-0.007	-0.006	5.293	4.136	4.145	-0.001	-0.002	-0.005	0.000
4	C	142	ALA	0	0.051	0.041	6.515	2.802	2.802	0.000	0.000	0.000	0.000
8	C	146	ILE	0	0.016	0.027	7.929	2.183	2.183	0.000	0.000	0.000	0.000
9	C	147	GLU	-1	-0.826	-0.898	5.348	-32.626	-32.626	0.000	0.000	0.000	0.000
10	C	148	ARG	1	0.921	0.961	7.771	28.114	28.114	0.000	0.000	0.000	0.000
11	C	149	SER	0	-0.002	-0.009	11.240	1.851	1.851	0.000	0.000	0.000	0.000
12	C	150	HIS	0	0.002	0.008	12.065	0.742	0.742	0.000	0.000	0.000	0.000
13	C	151	ARG	1	0.857	0.917	8.434	25.218	25.218	0.000	0.000	0.000	0.000
14	C	152	ILE	0	0.058	0.023	14.256	0.718	0.718	0.000	0.000	0.000	0.000
15	C	153	ALA	0	-0.006	0.014	16.870	0.904	0.904	0.000	0.000	0.000	0.000
16	C	154	THR	0	-0.008	-0.017	16.585	0.751	0.751	0.000	0.000	0.000	0.000
17	C	155	GLU	-1	-0.959	-0.973	18.820	-13.399	-13.399	0.000	0.000	0.000	0.000
18	C	156	THR	0	-0.037	-0.033	20.712	0.731	0.731	0.000	0.000	0.000	0.000
19	C	157	ASP	-1	-0.906	-0.953	22.302	-12.616	-12.616	0.000	0.000	0.000	0.000
20	C	158	GLN	0	-0.065	-0.023	20.954	0.589	0.589	0.000	0.000	0.000	0.000
21	C	159	ILE	0	0.075	0.048	24.350	0.491	0.491	0.000	0.000	0.000	0.000
22	C	160	GLY	0	0.005	0.006	26.660	0.439	0.439	0.000	0.000	0.000	0.000
23	C	161	THR	0	-0.108	-0.080	27.861	0.396	0.396	0.000	0.000	0.000	0.000
24	C	162	GLU	-1	-0.944	-0.963	29.411	-9.608	-9.608	0.000	0.000	0.000	0.000
25	C	163	ILE	0	0.030	0.008	30.399	0.379	0.379	0.000	0.000	0.000	0.000
26	C	164	ILE	0	-0.056	-0.034	31.466	0.334	0.334	0.000	0.000	0.000	0.000
27	C	165	GLU	0	-0.100	-0.077	34.013	0.260	0.260	0.000	0.000	0.000	0.000
28	C	166	GLU	-1	-0.868	-0.931	35.527	-7.920	-7.920	0.000	0.000	0.000	0.000
29	C	167	LEU	0	-0.022	-0.022	36.368	0.304	0.304	0.000	0.000	0.000	0.000
30	C	168	GLY	0	-0.021	0.000	38.912	0.222	0.222	0.000	0.000	0.000	0.000
31	C	169	GLU	-1	-0.851	-0.885	39.567	-7.378	-7.378	0.000	0.000	0.000	0.000
32	C	170	GLN	0	-0.019	-0.016	39.503	0.287	0.287	0.000	0.000	0.000	0.000
33	C	171	ARG	1	0.942	0.975	43.072	7.123	7.123	0.000	0.000	0.000	0.000
34	C	172	ASP	-1	-0.866	-0.946	44.900	-6.627	-6.627	0.000	0.000	0.000	0.000
35	C	173	GLN	0	-0.082	-0.042	45.970	0.109	0.109	0.000	0.000	0.000	0.000
36	C	174	LEU	0	0.017	0.028	46.460	0.206	0.206	0.000	0.000	0.000	0.000
37	C	175	GLU	-1	-0.830	-0.917	49.079	-6.003	-6.003	0.000	0.000	0.000	0.000
38	C	176	ARG	1	0.928	0.963	47.067	6.561	6.561	0.000	0.000	0.000	0.000
39	C	177	THR	0	-0.041	-0.021	51.580	0.167	0.167	0.000	0.000	0.000	0.000
40	C	178	LYS	1	0.904	0.941	53.315	6.020	6.020	0.000	0.000	0.000	0.000
41	C	179	SER	0	-0.024	-0.007	55.227	0.161	0.161	0.000	0.000	0.000	0.000
42	C	180	ARG	1	0.959	0.970	54.915	5.706	5.706	0.000	0.000	0.000	0.000
43	C	181	LEU	0	0.018	0.032	58.008	0.115	0.115	0.000	0.000	0.000	0.000
44	C	182	VAL	0	0.014	-0.006	59.518	0.105	0.105	0.000	0.000	0.000	0.000
45	C	183	ASN	0	-0.012	-0.001	61.322	0.158	0.158	0.000	0.000	0.000	0.000
46	C	184	THR	0	-0.011	-0.023	62.131	0.101	0.101	0.000	0.000	0.000	0.000
47	C	185	ASN	0	-0.033	-0.011	64.190	0.110	0.110	0.000	0.000	0.000	0.000
48	C	186	GLU	-1	-0.885	-0.932	65.983	-4.469	-4.469	0.000	0.000	0.000	0.000
49	C	187	ASN	0	0.058	0.019	65.792	0.158	0.158	0.000	0.000	0.000	0.000
50	C	188	LEU	0	0.014	0.024	67.176	0.083	0.083	0.000	0.000	0.000	0.000
51	C	189	SER	0	-0.014	0.000	70.192	0.090	0.090	0.000	0.000	0.000	0.000
52	C	190	LYS	1	0.874	0.929	70.055	4.557	4.557	0.000	0.000	0.000	0.000
53	C	191	SER	0	0.001	-0.013	71.993	0.065	0.065	0.000	0.000	0.000	0.000
54	C	192	ARG	1	0.969	0.985	74.512	4.201	4.201	0.000	0.000	0.000	0.000
55	C	193	LYS	1	0.904	0.950	76.370	4.120	4.120	0.000	0.000	0.000	0.000
56	C	194	ILE	0	0.023	0.015	75.819	0.051	0.051	0.000	0.000	0.000	0.000
57	C	195	LEU	0	0.041	0.019	76.796	0.052	0.052	0.000	0.000	0.000	0.000
58	C	196	ARG	1	0.874	0.933	80.357	3.901	3.901	0.000	0.000	0.000	0.000
59	C	197	SER	0	-0.131	-0.069	82.550	0.035	0.035	0.000	0.000	0.000	0.000
60	C	198	MET	-1	-0.906	-0.922	82.101	-3.643	-3.643	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:139:MET)