FMO DATABASE

FMODB ID: 9Q5J2

Calculation Name: 2GQB-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2GQB

Chain ID: A

ChEMBL ID:

UniProt ID: Q6N5Z3

Base Structure: SolutionNMR

Registration Date: 2025-10-12

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	130
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-911350.965009
FMO2-HF: Nuclear repulsion	863610.615181
FMO2-HF: Total energy	-47740.349828
FMO2-MP2: Total energy	-47877.064747

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:MET)

Summations of interaction energy for fragment #1(A:1: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.
-57.662	-52.348	25.406	-15.354	-15.364	-0.136

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.771 / q_NPA : 0.873

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	3	ILE	0	-0.008	-0.003	3.668	5.767	7.365	-0.005	-0.565	-1.028	0.000
4	A	4	PHE	0	0.080	0.029	5.193	2.992	3.126	-0.001	-0.007	-0.125	0.000
6	A	6	LYS	1	0.860	0.915	2.546	48.107	48.383	5.086	-1.611	-3.750	0.012
88	A	88	GLU	-1	-0.811	-0.896	1.728	-117.055	-118.155	20.256	-10.672	-8.485	-0.124
89	A	89	LEU	0	0.039	0.008	4.240	0.353	0.494	-0.001	-0.027	-0.113	0.000
91	A	91	LYS	1	0.930	0.970	3.408	60.223	60.412	0.002	-0.030	-0.161	0.000
92	A	92	GLU	-1	-0.933	-0.971	2.955	-74.936	-70.860	0.069	-2.442	-1.702	-0.024
5	A	5	GLY	0	0.022	0.008	6.295	3.278	3.278	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.045	0.020	5.767	2.701	2.701	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.008	0.011	8.525	2.728	2.728	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.004	-0.004	8.102	1.576	1.576	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.004	0.010	10.039	1.056	1.056	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.042	-0.024	12.540	1.256	1.256	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.029	-0.033	13.923	0.949	0.949	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.028	0.023	14.648	0.254	0.254	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.836	-0.912	15.493	-12.284	-12.284	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.022	-0.013	18.702	0.454	0.454	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.039	-0.018	20.435	0.355	0.355	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.012	-0.003	22.199	0.425	0.425	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.010	0.015	23.032	0.366	0.366	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.019	-0.028	23.647	0.513	0.513	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.063	-0.042	24.356	0.129	0.129	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.037	-0.009	27.011	0.308	0.308	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.005	0.008	28.260	0.296	0.296	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.029	-0.016	27.675	0.205	0.205	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.002	0.016	29.481	0.385	0.385	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.012	-0.012	32.409	-0.146	-0.146	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.017	-0.015	33.073	0.129	0.129	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.017	0.013	35.736	0.149	0.149	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.016	-0.002	39.067	-0.103	-0.103	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.033	0.013	40.707	0.053	0.053	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.017	-0.012	42.915	0.087	0.087	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.007	-0.004	45.952	0.032	0.032	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.022	-0.001	44.779	0.052	0.052	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.058	0.021	44.201	-0.161	-0.161	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.061	-0.026	45.545	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.020	0.006	42.350	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.001	-0.004	42.662	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.007	0.008	40.001	-0.138	-0.138	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.007	0.007	39.541	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.015	-0.010	34.153	-0.063	-0.063	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.007	0.012	34.454	-0.106	-0.106	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.004	-0.016	29.755	-0.140	-0.140	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.002	0.010	28.865	0.144	0.144	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.006	0.002	27.440	-0.351	-0.351	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.025	0.006	23.935	0.179	0.179	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.023	-0.009	23.714	-0.483	-0.483	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.031	-0.018	23.644	-0.169	-0.169	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.022	0.019	18.443	0.366	0.366	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.839	-0.917	21.391	-12.154	-12.154	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.056	0.013	18.314	-0.139	-0.139	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.027	0.029	20.863	-0.267	-0.267	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.067	-0.043	23.432	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.038	0.033	17.753	0.069	0.069	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.030	0.004	16.083	-0.227	-0.227	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.892	-0.934	19.949	-12.228	-12.228	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.831	0.929	22.138	11.940	11.940	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.052	0.023	17.168	0.130	0.130	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.009	-0.002	19.259	-0.146	-0.146	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.916	0.955	20.349	11.046	11.046	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.016	0.000	20.055	0.378	0.378	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.884	0.968	15.851	16.700	16.700	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.006	0.009	19.423	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.922	-0.965	19.970	-14.261	-14.261	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.822	0.897	22.625	11.694	11.694	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.022	-0.001	18.281	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.882	-0.950	21.669	-11.544	-11.544	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.015	-0.027	18.331	-0.670	-0.670	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.847	0.918	19.153	11.050	11.050	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.002	-0.010	21.685	-0.140	-0.140	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.015	0.020	19.034	-0.174	-0.174	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.024	0.016	12.615	-0.397	-0.397	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.012	-0.023	13.621	-1.200	-1.200	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.776	-0.872	14.693	-15.722	-15.722	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.018	0.003	12.759	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.076	-0.018	9.317	-2.036	-2.036	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.873	0.932	11.653	15.981	15.981	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.007	-0.003	13.815	0.530	0.530	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.059	-0.032	11.374	0.715	0.715	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.909	-0.948	11.207	-20.553	-20.553	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.012	0.008	6.747	-2.869	-2.869	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.844	-0.926	7.612	-30.022	-30.022	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	-0.023	9.834	1.768	1.768	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.025	0.017	11.035	1.736	1.736	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.021	-0.015	10.427	-2.053	-2.053	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.057	0.007	6.768	-0.473	-0.473	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.050	0.033	5.819	-6.104	-6.104	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.910	0.937	6.500	19.118	19.118	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.937	0.982	7.255	29.270	29.270	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.039	0.016	6.503	3.084	3.084	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.080	-0.036	6.431	3.917	3.917	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.005	0.006	9.671	2.862	2.862	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.074	-0.043	10.318	0.355	0.355	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.016	0.001	11.908	1.752	1.752	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.050	-0.027	15.320	-0.419	-0.419	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.854	-0.903	16.539	-14.184	-14.184	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.020	-0.026	20.065	0.181	0.181	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.057	-0.017	17.368	0.178	0.178	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.774	-0.884	19.822	-14.832	-14.832	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.012	-0.030	17.631	-1.118	-1.118	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.035	-0.003	18.701	-0.304	-0.304	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.007	-0.001	20.450	0.250	0.250	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.056	-0.009	12.038	-0.157	-0.157	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.037	0.003	16.124	-1.712	-1.712	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.032	0.019	17.654	-0.392	-0.392	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.031	0.003	12.327	-0.496	-0.496	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.007	-0.001	10.442	-0.537	-0.537	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.011	0.006	14.293	-1.940	-1.940	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.792	0.886	16.490	14.312	14.312	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.018	-0.008	13.225	0.526	0.526	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.008	-0.002	10.569	-1.187	-1.187	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.012	0.002	13.082	0.159	0.159	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.034	-0.013	15.977	0.162	0.162	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.911	0.952	11.023	22.722	22.722	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.008	0.019	12.369	-0.451	-0.451	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.004	-0.011	13.917	0.606	0.606	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.007	0.009	16.492	0.887	0.887	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.081	-0.041	13.483	0.543	0.543	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.058	0.038	17.377	0.346	0.346	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.033	-0.012	19.099	0.362	0.362	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.845	0.908	19.975	11.411	11.411	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.001	0.000	21.640	-0.257	-0.257	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.005	0.004	23.813	0.419	0.419	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.007	-0.017	26.590	-0.282	-0.282	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.795	-0.884	26.943	-11.185	-11.185	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.054	-0.010	21.291	-0.297	-0.297	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.898	0.934	23.816	12.658	12.658	0.000	0.000	0.000	0.000
130	A	130	HIS	-1	-0.734	-0.839	21.381	-14.001	-14.001	0.000	0.000	0.000	0.000

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