FMO DATABASE

FMODB ID: 2G38R

Calculation Name: 1GTF-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1GTF

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X6J6

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

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	-382315.239434
FMO2-HF: Nuclear repulsion	356227.082126
FMO2-HF: Total energy	-26088.157308
FMO2-MP2: Total energy	-26166.318136

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:7:SER)

Summations of interaction energy for fragment #1(A:7:SER)

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.
-29.997	-25.452	15.038	-9.905	-9.675	-0.113

Interaction energy analysis for fragmet #1(A:7:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.761 / q_NPA : 0.871

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	9	PHE	0	-0.045	-0.037	2.811	-11.712	-9.119	0.639	-1.438	-1.793	-0.012
4	A	10	VAL	0	0.004	0.015	5.350	3.780	3.819	-0.001	-0.001	-0.036	0.000
41	A	47	GLN	0	0.026	0.005	2.020	-33.363	-31.289	4.478	-3.297	-3.255	-0.044
42	A	48	PHE	0	0.015	0.024	2.724	5.965	7.161	0.223	-0.499	-0.920	-0.002
43	A	49	THR	0	-0.019	-0.014	1.794	-28.286	-29.723	9.700	-4.653	-3.610	-0.055
44	A	50	GLU	-1	-0.886	-0.943	3.939	-22.530	-22.450	-0.001	-0.017	-0.061	0.000
5	A	11	VAL	0	-0.002	0.001	8.897	-0.998	-0.998	0.000	0.000	0.000	0.000
6	A	12	ILE	0	0.011	0.000	11.587	0.951	0.951	0.000	0.000	0.000	0.000
7	A	13	LYS	1	0.933	0.980	14.774	14.191	14.191	0.000	0.000	0.000	0.000
8	A	14	ALA	0	0.043	0.041	18.329	0.340	0.340	0.000	0.000	0.000	0.000
9	A	15	LEU	0	-0.059	-0.044	21.042	0.398	0.398	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.890	-0.943	24.395	-11.229	-11.229	0.000	0.000	0.000	0.000
11	A	17	ASP	-1	-0.820	-0.918	24.619	-11.720	-11.720	0.000	0.000	0.000	0.000
12	A	18	GLY	0	-0.009	-0.009	24.467	0.166	0.166	0.000	0.000	0.000	0.000
13	A	19	VAL	0	-0.053	-0.007	19.025	-0.132	-0.132	0.000	0.000	0.000	0.000
14	A	20	ASN	0	-0.053	-0.024	19.285	-0.325	-0.325	0.000	0.000	0.000	0.000
15	A	21	VAL	0	0.008	-0.003	12.671	-0.326	-0.326	0.000	0.000	0.000	0.000
16	A	22	ILE	0	-0.032	-0.015	15.073	-0.092	-0.092	0.000	0.000	0.000	0.000
17	A	23	GLY	0	0.031	0.022	11.755	-1.168	-1.168	0.000	0.000	0.000	0.000
18	A	24	LEU	0	-0.026	-0.027	11.823	1.808	1.808	0.000	0.000	0.000	0.000
19	A	25	THR	0	0.045	-0.006	11.081	-1.975	-1.975	0.000	0.000	0.000	0.000
20	A	26	ARG	1	0.818	0.944	5.443	33.638	33.638	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.011	0.000	11.156	0.681	0.681	0.000	0.000	0.000	0.000
22	A	28	ALA	0	-0.010	-0.006	14.283	-0.125	-0.125	0.000	0.000	0.000	0.000
23	A	29	ASP	-1	-0.920	-0.942	17.385	-13.348	-13.348	0.000	0.000	0.000	0.000
24	A	30	THR	0	-0.019	0.001	15.637	-1.308	-1.308	0.000	0.000	0.000	0.000
25	A	31	ARG	1	0.974	0.983	16.524	16.414	16.414	0.000	0.000	0.000	0.000
26	A	32	PHE	0	-0.009	-0.015	15.856	-0.900	-0.900	0.000	0.000	0.000	0.000
27	A	33	HIS	0	-0.075	-0.055	10.373	2.243	2.243	0.000	0.000	0.000	0.000
28	A	34	HIS	0	0.032	0.008	14.047	1.070	1.070	0.000	0.000	0.000	0.000
29	A	35	SER	0	-0.032	-0.035	15.729	-0.588	-0.588	0.000	0.000	0.000	0.000
30	A	36	GLU	-1	-0.871	-0.897	14.994	-17.346	-17.346	0.000	0.000	0.000	0.000
31	A	37	LYS	1	0.815	0.892	17.011	12.704	12.704	0.000	0.000	0.000	0.000
32	A	38	LEU	0	-0.002	0.003	16.182	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	39	ASP	-1	-0.811	-0.894	20.457	-11.808	-11.808	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.941	0.961	22.924	10.347	10.347	0.000	0.000	0.000	0.000
35	A	41	GLY	0	-0.072	-0.037	23.456	0.295	0.295	0.000	0.000	0.000	0.000
36	A	42	GLU	-1	-0.870	-0.921	19.773	-14.877	-14.877	0.000	0.000	0.000	0.000
37	A	43	VAL	0	-0.034	-0.040	15.194	-0.220	-0.220	0.000	0.000	0.000	0.000
38	A	44	LEU	0	0.027	0.025	11.956	-0.270	-0.270	0.000	0.000	0.000	0.000
39	A	45	ILE	0	0.000	-0.008	8.298	-0.503	-0.503	0.000	0.000	0.000	0.000
40	A	46	ALA	0	0.016	0.014	7.743	-0.388	-0.388	0.000	0.000	0.000	0.000
45	A	51	HIS	0	0.055	0.017	6.743	2.161	2.161	0.000	0.000	0.000	0.000
46	A	52	THR	0	-0.016	0.011	6.890	3.188	3.188	0.000	0.000	0.000	0.000
47	A	53	SER	0	-0.076	-0.055	6.302	-4.928	-4.928	0.000	0.000	0.000	0.000
48	A	54	ALA	0	0.040	0.019	8.329	-0.922	-0.922	0.000	0.000	0.000	0.000
49	A	55	ILE	0	0.017	0.002	7.447	0.141	0.141	0.000	0.000	0.000	0.000
50	A	56	LYS	1	0.921	0.970	11.413	16.237	16.237	0.000	0.000	0.000	0.000
51	A	57	VAL	0	0.028	0.021	14.549	-0.275	-0.275	0.000	0.000	0.000	0.000
52	A	58	ARG	1	0.918	0.949	16.972	14.115	14.115	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.090	0.061	20.762	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	60	LYS	1	0.874	0.953	21.835	11.612	11.612	0.000	0.000	0.000	0.000
55	A	61	ALA	0	0.009	-0.007	18.720	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	62	TYR	0	0.015	0.021	18.625	-0.185	-0.185	0.000	0.000	0.000	0.000
57	A	63	ILE	0	-0.011	-0.011	13.724	-0.953	-0.953	0.000	0.000	0.000	0.000
58	A	64	GLN	0	-0.004	-0.006	13.645	0.182	0.182	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.004	-0.001	10.321	-2.252	-2.252	0.000	0.000	0.000	0.000
60	A	66	ARG	1	0.880	0.914	7.464	35.537	35.537	0.000	0.000	0.000	0.000
61	A	67	HIS	0	-0.009	-0.004	10.591	1.608	1.608	0.000	0.000	0.000	0.000
62	A	68	GLY	0	0.018	0.022	13.764	1.680	1.680	0.000	0.000	0.000	0.000
63	A	69	VAL	0	-0.037	-0.024	15.028	-1.254	-1.254	0.000	0.000	0.000	0.000
64	A	70	ILE	0	-0.022	-0.006	16.134	0.536	0.536	0.000	0.000	0.000	0.000
65	A	71	GLU	-1	-0.885	-0.956	18.697	-13.431	-13.431	0.000	0.000	0.000	0.000
66	A	72	SER	0	-0.042	-0.025	19.113	-0.165	-0.165	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.941	-0.979	21.001	-11.547	-11.547	0.000	0.000	0.000	0.000
68	A	74	GLY	0	-0.003	-0.009	24.424	-0.290	-0.290	0.000	0.000	0.000	0.000
69	A	75	LYS	0	0.013	0.017	26.673	-0.188	-0.188	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:SER)