FMO DATABASE

FMODB ID: ZZZ3N

Calculation Name: 2RQL-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2RQL

Chain ID: A

ChEMBL ID:

UniProt ID: P0AFX0

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	95
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-670400.296815
FMO2-HF: Nuclear repulsion	632981.85588
FMO2-HF: Total energy	-37418.440936
FMO2-MP2: Total energy	-37528.597764

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.
-103.866	-92.182	4.71	-7.883	-8.511	-0.083

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 : 0.803 / q_NPA : 0.900

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	LEU	0	0.010	0.017	3.816	1.346	3.078	-0.024	-0.748	-0.960	0.000
28	A	28	GLU	-1	-0.946	-0.975	3.103	-59.769	-57.301	0.100	-1.331	-1.237	-0.013
34	A	34	ILE	0	0.116	0.060	3.247	3.196	3.731	0.015	-0.145	-0.405	0.000
35	A	35	ASN	0	-0.031	-0.014	2.450	-20.725	-17.587	3.667	-2.947	-3.858	-0.033
36	A	36	GLN	0	0.023	-0.002	2.498	-22.260	-18.449	0.952	-2.712	-2.051	-0.037
4	A	4	ASN	0	0.010	-0.001	6.450	3.542	3.542	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.029	0.015	10.145	0.270	0.270	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.037	-0.027	13.453	0.473	0.473	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.062	0.037	17.091	0.184	0.184	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.017	-0.016	20.435	0.256	0.256	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.058	-0.049	23.496	0.313	0.313	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.018	0.012	22.252	0.286	0.286	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.915	-0.946	23.754	-12.081	-12.081	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.022	-0.022	17.643	-0.290	-0.290	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.052	0.030	20.885	-0.339	-0.339	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.846	-0.929	16.904	-18.191	-18.191	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.028	0.004	17.832	-0.783	-0.783	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.003	0.019	18.778	-0.410	-0.410	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.816	0.881	11.992	20.771	20.771	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.866	-0.900	13.234	-23.404	-23.404	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.002	0.002	14.067	-0.941	-0.941	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.019	-0.002	12.485	-0.469	-0.469	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.001	-0.020	8.724	-1.989	-1.989	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.024	0.015	9.859	-1.904	-1.904	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.826	0.915	12.022	16.165	16.165	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.026	0.001	7.653	-0.270	-0.270	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.040	0.026	7.351	-1.767	-1.767	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.895	0.940	8.404	18.886	18.886	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.048	-0.030	9.132	1.384	1.384	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.023	0.003	6.308	1.063	1.063	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.018	0.023	8.965	1.558	1.558	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.057	-0.031	7.695	1.906	1.906	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.739	-0.863	4.993	-32.025	-32.025	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.780	0.882	5.706	30.216	30.216	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.001	-0.007	5.283	4.191	4.191	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.017	-0.009	7.541	0.220	0.220	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.017	-0.009	11.069	0.709	0.709	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.020	0.006	13.694	0.108	0.108	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.029	-0.025	16.855	0.333	0.333	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.857	0.934	20.148	11.472	11.472	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.021	0.010	23.918	0.165	0.165	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.817	-0.901	26.776	-10.349	-10.349	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.910	0.956	30.348	8.621	8.621	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.061	-0.027	32.441	0.329	0.329	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.073	0.027	28.317	0.223	0.223	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.011	0.020	25.014	-0.272	-0.272	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.000	-0.006	23.089	0.052	0.052	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.017	-0.020	18.783	-0.425	-0.425	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.852	-0.937	16.826	-17.020	-17.020	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.041	0.012	12.791	-0.885	-0.885	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.003	0.012	12.195	1.687	1.687	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.014	0.001	7.658	-2.601	-2.601	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.028	0.004	7.429	2.531	2.531	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.012	-0.001	7.587	-3.657	-3.657	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.049	-0.038	8.040	-0.388	-0.388	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.032	0.023	10.713	1.566	1.566	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.020	-0.006	12.959	1.856	1.856	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.866	-0.933	11.940	-26.225	-26.225	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.041	-0.016	12.274	1.829	1.829	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.006	-0.009	13.389	-0.473	-0.473	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.024	-0.021	15.985	1.185	1.185	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.054	0.036	17.347	-0.678	-0.678	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.047	-0.022	20.056	0.266	0.266	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.900	-0.937	21.992	-11.416	-11.416	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.008	-0.003	24.725	-0.080	-0.080	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.020	-0.008	26.370	0.221	0.221	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.814	-0.919	26.029	-11.601	-11.601	0.000	0.000	0.000	0.000
70	A	70	MET	0	0.030	0.008	20.572	-0.254	-0.254	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.050	-0.014	21.211	-0.577	-0.577	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.031	0.013	21.784	-0.532	-0.532	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.011	0.005	22.176	-0.187	-0.187	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.026	0.012	16.380	-0.636	-0.636	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.868	-0.929	18.104	-15.370	-15.370	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.004	-0.002	19.853	-0.249	-0.249	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.046	-0.028	15.971	-0.185	-0.185	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.029	-0.002	12.974	-0.752	-0.752	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.879	-0.919	15.855	-14.674	-14.674	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.881	0.939	18.154	14.376	14.376	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.003	0.001	13.306	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.024	0.014	13.573	-0.629	-0.629	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.860	0.923	14.616	14.079	14.079	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.037	0.023	16.162	0.958	0.958	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.026	0.006	9.361	-0.053	-0.053	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.041	-0.029	13.264	0.115	0.115	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.861	0.940	15.264	15.162	15.162	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.033	0.015	10.670	1.747	1.747	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.829	0.901	9.687	23.673	23.673	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.884	-0.946	13.956	-15.365	-15.365	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.930	0.974	17.222	15.311	15.311	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.019	0.000	12.150	-0.080	-0.080	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.802	0.910	15.114	16.233	16.233	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.061	-0.040	17.034	0.405	0.405	0.000	0.000	0.000	0.000
95	A	95	HIS	-1	-0.904	-0.933	19.355	-12.030	-12.030	0.000	0.000	0.000	0.000

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