FMO DATABASE

FMODB ID: QK5RY

Calculation Name: 1G2T-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1G2T

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y258

Base Structure: SolutionNMR

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	69
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-449397.726397
FMO2-HF: Nuclear repulsion	419739.253795
FMO2-HF: Total energy	-29658.472601
FMO2-MP2: Total energy	-29743.731372

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(A:1:THR)

Summations of interaction energy for fragment #1(A:1:THR)

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.
117.56	120.017	0.138	-1.081	-1.514	-0.006

Interaction energy analysis for fragmet #1(A:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.910 / q_NPA : 0.937

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	A	3	GLY	0	0.080	0.053	2.883	5.952	8.409	0.137	-1.084	-1.511	-0.006
4	A	4	SER	0	-0.056	-0.041	3.944	1.631	1.631	0.001	0.003	-0.003	0.000
5	A	5	ASP	-1	-0.823	-0.912	6.755	-31.369	-31.369	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.001	0.008	8.695	1.576	1.576	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.023	-0.010	11.795	1.047	1.047	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.886	0.935	11.563	24.159	24.159	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.031	-0.019	16.764	0.437	0.437	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.013	-0.005	19.949	-0.226	-0.226	0.000	0.000	0.000	0.000
11	A	11	CYS	0	0.003	0.002	23.224	-0.412	-0.412	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.048	0.012	26.164	0.228	0.228	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.032	0.027	29.191	0.142	0.142	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.038	-0.023	28.065	-0.379	-0.379	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.034	0.017	29.949	0.366	0.366	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.008	-0.009	31.474	-0.384	-0.384	0.000	0.000	0.000	0.000
17	A	17	LYS	1	1.009	0.988	32.660	8.826	8.826	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.015	0.020	31.677	-0.319	-0.319	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.009	0.005	26.883	0.168	0.168	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.039	0.019	29.950	-0.075	-0.075	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.082	0.019	24.692	-0.414	-0.414	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.034	0.029	26.698	-0.447	-0.447	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.059	0.012	26.695	-0.523	-0.523	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.019	0.018	23.094	-0.398	-0.398	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.926	0.971	14.876	17.745	17.745	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.020	0.004	16.769	-0.502	-0.502	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.078	-0.054	17.871	0.859	0.859	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.761	-0.834	16.133	-18.495	-18.495	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.002	-0.018	17.549	1.219	1.219	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.013	-0.004	18.164	-0.471	-0.471	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.026	0.014	17.397	-0.375	-0.375	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.008	-0.008	16.866	0.925	0.925	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.025	0.032	19.126	0.278	0.278	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.056	0.038	23.775	0.123	0.123	0.000	0.000	0.000	0.000
35	A	36	GLN	0	0.011	-0.008	25.853	0.044	0.044	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.983	1.006	25.023	10.273	10.273	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.112	-0.058	24.452	0.565	0.565	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.003	0.015	22.457	-0.491	-0.491	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.063	0.032	20.087	0.491	0.491	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.007	-0.005	21.129	-0.346	-0.346	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.014	0.003	18.482	-0.138	-0.138	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.023	-0.008	21.431	0.095	0.095	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.838	0.881	21.494	11.847	11.847	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.965	0.985	22.405	11.045	11.045	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.027	0.032	20.318	-0.142	-0.142	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.958	0.985	21.194	10.399	10.399	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.894	0.925	16.721	17.189	17.189	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.006	0.006	22.704	0.335	0.335	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.032	-0.022	25.831	0.446	0.446	0.000	0.000	0.000	0.000
50	A	52	HIS	0	0.096	0.028	27.017	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	53	PRO	0	0.056	0.024	25.922	0.245	0.245	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.951	0.982	27.888	9.455	9.455	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.919	0.980	31.095	9.239	9.239	0.000	0.000	0.000	0.000
54	A	56	LYS	1	1.052	1.019	30.878	8.085	8.085	0.000	0.000	0.000	0.000
55	A	57	TRP	0	0.035	0.006	28.768	-0.185	-0.185	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.003	0.012	26.457	-0.209	-0.209	0.000	0.000	0.000	0.000
57	A	59	GLN	0	0.012	-0.005	26.679	-0.235	-0.235	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.942	0.976	26.734	8.954	8.954	0.000	0.000	0.000	0.000
59	A	61	TYR	0	0.016	-0.013	25.835	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.010	0.000	21.514	-0.321	-0.321	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.042	-0.008	22.020	-0.570	-0.570	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.013	0.012	23.137	-0.245	-0.245	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.092	-0.031	20.642	-0.216	-0.216	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.979	0.987	14.638	16.888	16.888	0.000	0.000	0.000	0.000
65	A	67	THR	0	0.071	0.027	19.044	-0.189	-0.189	0.000	0.000	0.000	0.000
66	A	68	PRO	0	-0.008	0.011	16.614	-0.725	-0.725	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.897	0.939	16.182	15.843	15.843	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.039	-0.018	9.386	0.212	0.212	0.000	0.000	0.000	0.000
69	A	71	LEU	-1	-0.880	-0.925	11.111	-20.941	-20.941	0.000	0.000	0.000	0.000

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