FMO DATABASE

FMODB ID: G84L1

Calculation Name: 1GXQ-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1GXQ

Chain ID: A

ChEMBL ID:

UniProt ID: P0AFJ5

Base Structure: X-ray

Registration Date: 2025-09-03

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	105
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-856819.521796
FMO2-HF: Nuclear repulsion	813171.925525
FMO2-HF: Total energy	-43647.596271
FMO2-MP2: Total energy	-43772.554845

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:125:PRO)

Summations of interaction energy for fragment #1(A:125:PRO)

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.
-106.802	-97.94	8.324	-8.885	-8.302	-0.1

Interaction energy analysis for fragmet #1(A:125:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.818 / q_NPA : 0.890

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 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	127	ALA	0	0.046	0.024	3.350	11.330	13.782	-0.016	-1.100	-1.337	-0.003
4	A	128	VAL	0	-0.017	0.000	3.608	-7.537	-7.100	0.008	-0.174	-0.271	-0.001
6	A	130	GLU	-1	-0.852	-0.930	2.304	-95.673	-90.194	8.332	-7.551	-6.260	-0.096
7	A	131	VAL	0	-0.027	-0.024	4.743	0.635	0.728	-0.001	-0.010	-0.082	0.000
8	A	132	ILE	0	-0.021	-0.003	4.082	-5.724	-5.323	0.001	-0.050	-0.352	0.000
5	A	129	GLU	-1	-0.933	-0.972	6.112	-28.230	-28.230	0.000	0.000	0.000	0.000
9	A	133	GLU	-1	-0.859	-0.936	4.936	-22.993	-22.993	0.000	0.000	0.000	0.000
10	A	134	MET	0	-0.023	-0.017	6.155	-2.567	-2.567	0.000	0.000	0.000	0.000
11	A	135	GLN	0	0.031	0.022	8.955	0.899	0.899	0.000	0.000	0.000	0.000
12	A	136	GLY	0	0.030	0.024	11.744	1.965	1.965	0.000	0.000	0.000	0.000
13	A	137	LEU	0	-0.060	-0.020	12.064	1.105	1.105	0.000	0.000	0.000	0.000
14	A	138	SER	0	-0.011	-0.005	9.594	-2.376	-2.376	0.000	0.000	0.000	0.000
15	A	139	LEU	0	0.012	-0.006	9.099	2.641	2.641	0.000	0.000	0.000	0.000
16	A	140	ASP	-1	-0.730	-0.829	8.294	-27.331	-27.331	0.000	0.000	0.000	0.000
17	A	141	PRO	0	-0.035	-0.020	7.225	2.929	2.929	0.000	0.000	0.000	0.000
18	A	142	THR	0	0.003	0.008	10.222	2.273	2.273	0.000	0.000	0.000	0.000
19	A	143	SER	0	-0.099	-0.092	12.445	1.728	1.728	0.000	0.000	0.000	0.000
20	A	144	HIS	1	0.827	0.910	13.601	19.858	19.858	0.000	0.000	0.000	0.000
21	A	145	ARG	1	0.962	1.000	14.032	18.215	18.215	0.000	0.000	0.000	0.000
22	A	146	VAL	0	0.015	-0.010	13.070	-1.620	-1.620	0.000	0.000	0.000	0.000
23	A	147	MET	0	-0.004	0.003	13.945	1.038	1.038	0.000	0.000	0.000	0.000
24	A	148	ALA	0	0.015	0.020	14.284	-1.366	-1.366	0.000	0.000	0.000	0.000
25	A	149	GLY	0	0.006	-0.004	15.140	1.018	1.018	0.000	0.000	0.000	0.000
26	A	150	GLU	-1	-0.957	-0.985	15.814	-16.056	-16.056	0.000	0.000	0.000	0.000
27	A	151	GLU	-1	-0.907	-0.947	18.405	-12.302	-12.302	0.000	0.000	0.000	0.000
28	A	152	PRO	0	-0.056	-0.026	18.404	-0.911	-0.911	0.000	0.000	0.000	0.000
29	A	153	LEU	0	-0.044	-0.026	16.773	0.596	0.596	0.000	0.000	0.000	0.000
30	A	154	GLU	-1	-0.922	-0.948	19.311	-13.466	-13.466	0.000	0.000	0.000	0.000
31	A	155	MET	0	-0.044	-0.033	16.802	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	156	GLY	0	0.032	0.030	21.247	0.040	0.040	0.000	0.000	0.000	0.000
33	A	157	PRO	0	0.040	0.002	19.562	-0.692	-0.692	0.000	0.000	0.000	0.000
34	A	158	THR	0	-0.078	-0.034	19.029	-0.389	-0.389	0.000	0.000	0.000	0.000
35	A	159	GLU	-1	-0.795	-0.894	18.533	-13.427	-13.427	0.000	0.000	0.000	0.000
36	A	160	PHE	0	0.078	0.040	12.590	-0.510	-0.510	0.000	0.000	0.000	0.000
37	A	161	LYS	1	0.928	0.973	14.162	14.586	14.586	0.000	0.000	0.000	0.000
38	A	162	LEU	0	-0.017	-0.008	14.144	-0.809	-0.809	0.000	0.000	0.000	0.000
39	A	163	LEU	0	0.029	0.019	12.233	-0.455	-0.455	0.000	0.000	0.000	0.000
40	A	164	HIS	0	0.053	0.031	7.273	-1.175	-1.175	0.000	0.000	0.000	0.000
41	A	165	PHE	0	-0.015	0.009	9.331	-2.036	-2.036	0.000	0.000	0.000	0.000
42	A	166	PHE	0	0.014	-0.016	10.579	-0.659	-0.659	0.000	0.000	0.000	0.000
43	A	167	MET	0	-0.002	0.001	7.595	0.139	0.139	0.000	0.000	0.000	0.000
44	A	168	THR	0	-0.024	-0.021	5.188	-2.939	-2.939	0.000	0.000	0.000	0.000
45	A	169	HIS	1	0.752	0.876	7.020	24.620	24.620	0.000	0.000	0.000	0.000
46	A	170	PRO	0	0.109	0.060	8.257	2.469	2.469	0.000	0.000	0.000	0.000
47	A	171	GLU	-1	-0.754	-0.828	11.126	-19.489	-19.489	0.000	0.000	0.000	0.000
48	A	172	ARG	1	0.847	0.924	14.043	18.874	18.874	0.000	0.000	0.000	0.000
49	A	173	VAL	0	-0.042	-0.026	15.986	-0.083	-0.083	0.000	0.000	0.000	0.000
50	A	174	TYR	0	-0.001	-0.004	14.086	-0.460	-0.460	0.000	0.000	0.000	0.000
51	A	175	SER	0	0.047	0.002	19.482	0.391	0.391	0.000	0.000	0.000	0.000
52	A	176	ARG	1	0.826	0.883	21.825	10.609	10.609	0.000	0.000	0.000	0.000
53	A	177	GLU	-1	-0.807	-0.898	23.243	-11.449	-11.449	0.000	0.000	0.000	0.000
54	A	178	GLN	0	0.037	0.031	19.439	-0.186	-0.186	0.000	0.000	0.000	0.000
55	A	179	LEU	0	0.008	0.008	17.328	-0.612	-0.612	0.000	0.000	0.000	0.000
56	A	180	LEU	0	-0.006	-0.008	19.644	-0.427	-0.427	0.000	0.000	0.000	0.000
57	A	181	ASN	0	0.008	-0.007	21.370	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	182	HIS	0	-0.069	-0.030	14.837	-0.943	-0.943	0.000	0.000	0.000	0.000
59	A	183	VAL	0	-0.062	-0.023	15.923	-0.668	-0.668	0.000	0.000	0.000	0.000
60	A	184	TRP	0	-0.040	-0.040	18.289	0.042	0.042	0.000	0.000	0.000	0.000
61	A	185	GLY	0	-0.003	0.027	21.388	0.304	0.304	0.000	0.000	0.000	0.000
62	A	186	THR	0	0.036	0.003	22.491	0.407	0.407	0.000	0.000	0.000	0.000
63	A	187	ASN	0	-0.022	-0.013	25.631	0.115	0.115	0.000	0.000	0.000	0.000
64	A	188	VAL	0	-0.055	-0.027	25.462	0.056	0.056	0.000	0.000	0.000	0.000
65	A	189	TYR	0	0.009	0.013	28.610	0.391	0.391	0.000	0.000	0.000	0.000
66	A	190	VAL	0	0.000	-0.007	26.348	-0.065	-0.065	0.000	0.000	0.000	0.000
67	A	191	GLU	-1	-0.807	-0.874	29.040	-9.682	-9.682	0.000	0.000	0.000	0.000
68	A	192	ASP	-1	-0.823	-0.939	27.513	-10.928	-10.928	0.000	0.000	0.000	0.000
69	A	193	ARG	1	0.850	0.911	27.324	9.487	9.487	0.000	0.000	0.000	0.000
70	A	194	THR	0	-0.019	-0.023	26.266	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	195	VAL	0	-0.006	0.001	22.079	-0.339	-0.339	0.000	0.000	0.000	0.000
72	A	196	ASP	-1	-0.789	-0.870	24.079	-10.976	-10.976	0.000	0.000	0.000	0.000
73	A	197	VAL	0	-0.050	-0.020	26.162	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	198	HIS	1	0.852	0.903	22.054	12.012	12.012	0.000	0.000	0.000	0.000
75	A	199	ILE	0	0.044	0.032	19.768	-0.424	-0.424	0.000	0.000	0.000	0.000
76	A	200	ARG	1	0.911	0.961	22.284	10.029	10.029	0.000	0.000	0.000	0.000
77	A	201	ARG	1	0.926	0.964	23.867	10.941	10.941	0.000	0.000	0.000	0.000
78	A	202	LEU	0	0.035	0.025	16.306	0.021	0.021	0.000	0.000	0.000	0.000
79	A	203	ARG	1	0.830	0.884	20.406	12.566	12.566	0.000	0.000	0.000	0.000
80	A	204	LYS	1	0.874	0.929	21.981	11.147	11.147	0.000	0.000	0.000	0.000
81	A	205	ALA	0	0.003	0.000	20.595	0.262	0.262	0.000	0.000	0.000	0.000
82	A	206	LEU	0	0.011	0.003	16.048	-0.311	-0.311	0.000	0.000	0.000	0.000
83	A	207	GLU	-1	-0.883	-0.935	19.816	-11.382	-11.382	0.000	0.000	0.000	0.000
84	A	208	PRO	0	-0.035	-0.001	21.567	0.174	0.174	0.000	0.000	0.000	0.000
85	A	209	GLY	0	0.057	0.038	19.297	0.192	0.192	0.000	0.000	0.000	0.000
86	A	210	GLY	0	-0.022	0.006	20.075	-0.160	-0.160	0.000	0.000	0.000	0.000
87	A	211	HIS	0	0.040	0.000	15.277	0.329	0.329	0.000	0.000	0.000	0.000
88	A	212	ASP	-1	-0.875	-0.942	17.693	-13.692	-13.692	0.000	0.000	0.000	0.000
89	A	213	ARG	1	0.844	0.906	20.368	13.491	13.491	0.000	0.000	0.000	0.000
90	A	214	MET	0	0.013	0.038	11.999	0.104	0.104	0.000	0.000	0.000	0.000
91	A	215	VAL	0	0.006	0.017	16.817	-0.294	-0.294	0.000	0.000	0.000	0.000
92	A	216	GLN	0	0.030	0.034	18.425	1.252	1.252	0.000	0.000	0.000	0.000
93	A	217	THR	0	-0.023	-0.021	20.819	-0.287	-0.287	0.000	0.000	0.000	0.000
94	A	218	VAL	0	0.014	0.015	21.777	0.126	0.126	0.000	0.000	0.000	0.000
95	A	219	ARG	1	1.009	0.986	24.613	9.370	9.370	0.000	0.000	0.000	0.000
96	A	220	GLY	0	-0.015	-0.009	28.426	0.006	0.006	0.000	0.000	0.000	0.000
97	A	221	THR	0	-0.022	0.006	24.339	0.116	0.116	0.000	0.000	0.000	0.000
98	A	222	GLY	0	-0.011	-0.020	23.194	-0.068	-0.068	0.000	0.000	0.000	0.000
99	A	223	TYR	0	-0.031	-0.011	19.998	0.498	0.498	0.000	0.000	0.000	0.000
100	A	224	ARG	1	0.905	0.959	16.971	14.243	14.243	0.000	0.000	0.000	0.000
101	A	225	PHE	0	0.030	0.005	11.084	0.935	0.935	0.000	0.000	0.000	0.000
102	A	226	SER	0	-0.067	-0.057	13.531	-0.951	-0.951	0.000	0.000	0.000	0.000
103	A	227	THR	0	0.003	-0.032	11.485	0.503	0.503	0.000	0.000	0.000	0.000
104	A	228	ARG	1	0.912	0.967	14.424	14.377	14.377	0.000	0.000	0.000	0.000
105	A	229	PHE	-1	-0.926	-0.954	16.774	-12.981	-12.981	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:125:PRO)