FMO DATABASE

FMODB ID: 8QGGY

Calculation Name: 2EZL-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EZL

Chain ID: A

ChEMBL ID:

UniProt ID: P07636

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	99
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-680049.941597
FMO2-HF: Nuclear repulsion	641073.655411
FMO2-HF: Total energy	-38976.286185
FMO2-MP2: Total energy	-39090.730217

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:76:MET)

Summations of interaction energy for fragment #1(A:76: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.
5.57	7.755	0.028	-0.906	-1.306	-0.002

Interaction energy analysis for fragmet #1(A:76:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.921

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	78	ALA	0	0.034	0.012	3.451	-1.912	-0.284	0.026	-0.756	-0.898	-0.001
33	A	108	GLU	-1	-0.983	-0.992	4.051	-48.280	-47.982	0.000	-0.064	-0.234	0.000
36	A	111	LEU	0	0.028	0.026	3.413	-0.293	-0.036	0.003	-0.086	-0.174	-0.001
40	A	115	GLN	0	-0.029	-0.023	4.458	2.355	2.357	-0.001	0.000	0.000	0.000
4	A	79	ARG	1	0.952	0.973	6.156	24.314	24.314	0.000	0.000	0.000	0.000
5	A	80	PRO	0	0.021	0.022	8.665	1.396	1.396	0.000	0.000	0.000	0.000
6	A	81	THR	0	0.044	0.013	11.085	0.950	0.950	0.000	0.000	0.000	0.000
7	A	82	LEU	0	-0.021	-0.006	14.759	-0.286	-0.286	0.000	0.000	0.000	0.000
8	A	83	GLU	-1	-0.901	-0.955	16.722	-17.110	-17.110	0.000	0.000	0.000	0.000
9	A	84	ALA	0	0.020	0.022	19.168	0.653	0.653	0.000	0.000	0.000	0.000
10	A	85	HIS	1	0.769	0.861	18.381	15.167	15.167	0.000	0.000	0.000	0.000
11	A	86	ASP	-1	-0.820	-0.891	22.250	-12.697	-12.697	0.000	0.000	0.000	0.000
12	A	87	TYR	0	-0.031	-0.012	16.822	0.455	0.455	0.000	0.000	0.000	0.000
13	A	88	ASP	-1	-0.831	-0.904	21.426	-13.996	-13.996	0.000	0.000	0.000	0.000
14	A	89	ARG	1	0.799	0.862	16.447	15.247	15.247	0.000	0.000	0.000	0.000
15	A	90	GLU	-1	-0.843	-0.910	16.921	-15.803	-15.803	0.000	0.000	0.000	0.000
16	A	91	ALA	0	0.040	0.038	18.419	-0.220	-0.220	0.000	0.000	0.000	0.000
17	A	92	LEU	0	-0.032	-0.011	14.867	0.132	0.132	0.000	0.000	0.000	0.000
18	A	93	TRP	0	0.007	-0.014	8.316	-0.902	-0.902	0.000	0.000	0.000	0.000
19	A	94	SER	0	0.028	0.007	14.750	-0.297	-0.297	0.000	0.000	0.000	0.000
20	A	95	LYS	1	0.919	0.969	17.153	15.216	15.216	0.000	0.000	0.000	0.000
21	A	96	TRP	0	0.045	0.021	7.726	-0.708	-0.708	0.000	0.000	0.000	0.000
22	A	97	ASP	-1	-0.933	-0.956	13.620	-19.573	-19.573	0.000	0.000	0.000	0.000
23	A	98	ASN	0	-0.036	-0.021	14.773	0.618	0.618	0.000	0.000	0.000	0.000
24	A	99	ALA	0	-0.005	0.023	13.638	0.767	0.767	0.000	0.000	0.000	0.000
25	A	100	SER	0	-0.008	-0.007	15.619	-0.106	-0.106	0.000	0.000	0.000	0.000
26	A	101	ASP	-1	-0.793	-0.915	12.744	-21.156	-21.156	0.000	0.000	0.000	0.000
27	A	102	SER	0	-0.067	-0.035	12.282	-1.701	-1.701	0.000	0.000	0.000	0.000
28	A	103	GLN	0	0.033	0.004	13.355	-1.062	-1.062	0.000	0.000	0.000	0.000
29	A	104	ARG	1	0.839	0.913	8.871	21.138	21.138	0.000	0.000	0.000	0.000
30	A	105	ARG	1	0.960	0.984	8.442	18.087	18.087	0.000	0.000	0.000	0.000
31	A	106	LEU	0	-0.044	-0.019	9.901	-0.761	-0.761	0.000	0.000	0.000	0.000
32	A	107	ALA	0	0.027	0.005	8.832	-0.442	-0.442	0.000	0.000	0.000	0.000
34	A	109	LYS	1	0.984	0.988	6.329	20.592	20.592	0.000	0.000	0.000	0.000
35	A	110	TRP	0	-0.047	-0.032	9.252	1.924	1.924	0.000	0.000	0.000	0.000
37	A	112	PRO	0	-0.018	-0.013	5.562	0.561	0.561	0.000	0.000	0.000	0.000
38	A	113	ALA	0	0.027	0.021	7.550	2.353	2.353	0.000	0.000	0.000	0.000
39	A	114	VAL	0	-0.008	-0.011	10.044	1.943	1.943	0.000	0.000	0.000	0.000
41	A	116	ALA	0	0.068	0.039	9.744	1.597	1.597	0.000	0.000	0.000	0.000
42	A	117	ALA	0	-0.040	-0.024	11.851	1.955	1.955	0.000	0.000	0.000	0.000
43	A	118	ASP	-1	-0.926	-0.962	12.892	-19.576	-19.576	0.000	0.000	0.000	0.000
44	A	119	GLU	-1	-0.953	-0.973	11.797	-24.875	-24.875	0.000	0.000	0.000	0.000
45	A	120	MET	0	-0.039	-0.022	15.056	1.394	1.394	0.000	0.000	0.000	0.000
46	A	121	LEU	0	-0.052	-0.031	17.583	1.297	1.297	0.000	0.000	0.000	0.000
47	A	122	ASN	0	-0.014	-0.001	16.190	1.544	1.544	0.000	0.000	0.000	0.000
48	A	123	GLN	0	0.007	0.018	19.641	0.168	0.168	0.000	0.000	0.000	0.000
49	A	124	GLY	0	0.000	0.001	21.586	0.692	0.692	0.000	0.000	0.000	0.000
50	A	125	ILE	0	-0.042	-0.009	20.667	0.695	0.695	0.000	0.000	0.000	0.000
51	A	126	SER	0	-0.006	-0.001	23.746	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	127	THR	0	0.053	-0.001	23.277	-0.055	-0.055	0.000	0.000	0.000	0.000
53	A	128	LYS	1	0.920	0.964	23.417	10.520	10.520	0.000	0.000	0.000	0.000
54	A	129	THR	0	0.092	0.040	24.170	-0.186	-0.186	0.000	0.000	0.000	0.000
55	A	130	ALA	0	0.036	0.054	19.993	-0.368	-0.368	0.000	0.000	0.000	0.000
56	A	131	PHE	0	0.016	-0.016	18.377	-0.559	-0.559	0.000	0.000	0.000	0.000
57	A	132	ALA	0	-0.018	-0.009	20.434	-0.399	-0.399	0.000	0.000	0.000	0.000
58	A	133	THR	0	0.000	-0.006	18.706	0.107	0.107	0.000	0.000	0.000	0.000
59	A	134	VAL	0	-0.006	-0.002	14.774	-0.472	-0.472	0.000	0.000	0.000	0.000
60	A	135	ALA	0	-0.032	-0.031	17.203	-0.562	-0.562	0.000	0.000	0.000	0.000
61	A	136	GLY	0	0.017	0.030	19.616	0.425	0.425	0.000	0.000	0.000	0.000
62	A	137	HIS	0	-0.070	-0.034	16.345	0.210	0.210	0.000	0.000	0.000	0.000
63	A	138	TYR	0	-0.011	-0.007	9.803	-0.364	-0.364	0.000	0.000	0.000	0.000
64	A	139	GLN	0	0.011	0.007	15.979	0.917	0.917	0.000	0.000	0.000	0.000
65	A	140	VAL	0	-0.041	-0.022	15.163	-0.196	-0.196	0.000	0.000	0.000	0.000
66	A	141	SER	0	0.007	0.006	18.560	0.601	0.601	0.000	0.000	0.000	0.000
67	A	142	ALA	0	0.092	0.033	19.909	-0.601	-0.601	0.000	0.000	0.000	0.000
68	A	143	SER	0	-0.011	-0.006	20.661	-0.366	-0.366	0.000	0.000	0.000	0.000
69	A	144	THR	0	0.009	0.004	18.323	0.083	0.083	0.000	0.000	0.000	0.000
70	A	145	LEU	0	0.028	0.018	13.856	-0.419	-0.419	0.000	0.000	0.000	0.000
71	A	146	ARG	1	0.913	0.974	17.016	12.240	12.240	0.000	0.000	0.000	0.000
72	A	147	ASP	-1	-0.876	-0.952	19.453	-13.559	-13.559	0.000	0.000	0.000	0.000
73	A	148	LYS	1	0.867	0.934	15.182	16.862	16.862	0.000	0.000	0.000	0.000
74	A	149	TYR	0	0.026	0.022	13.954	-0.552	-0.552	0.000	0.000	0.000	0.000
75	A	150	TYR	0	-0.001	-0.016	16.305	-0.056	-0.056	0.000	0.000	0.000	0.000
76	A	151	GLN	0	-0.027	-0.005	17.582	0.853	0.853	0.000	0.000	0.000	0.000
77	A	152	VAL	0	0.011	-0.011	12.883	0.333	0.333	0.000	0.000	0.000	0.000
78	A	153	GLN	0	-0.008	0.012	15.671	-0.578	-0.578	0.000	0.000	0.000	0.000
79	A	154	LYS	1	0.914	0.970	17.471	14.155	14.155	0.000	0.000	0.000	0.000
80	A	155	PHE	0	-0.056	-0.024	15.445	0.897	0.897	0.000	0.000	0.000	0.000
81	A	156	ALA	0	0.061	0.039	14.437	-0.324	-0.324	0.000	0.000	0.000	0.000
82	A	157	LYS	1	0.998	0.996	8.201	30.166	30.166	0.000	0.000	0.000	0.000
83	A	158	PRO	0	-0.035	-0.018	8.506	-2.795	-2.795	0.000	0.000	0.000	0.000
84	A	159	ASP	-1	-0.843	-0.933	8.994	-23.979	-23.979	0.000	0.000	0.000	0.000
85	A	160	TRP	0	0.036	0.008	9.049	-1.457	-1.457	0.000	0.000	0.000	0.000
86	A	161	ALA	0	-0.023	-0.015	6.200	0.184	0.184	0.000	0.000	0.000	0.000
87	A	162	ALA	0	0.006	0.007	8.132	0.864	0.864	0.000	0.000	0.000	0.000
88	A	163	ALA	0	0.024	0.002	11.229	1.514	1.514	0.000	0.000	0.000	0.000
89	A	164	LEU	0	-0.077	-0.031	9.094	1.473	1.473	0.000	0.000	0.000	0.000
90	A	165	VAL	0	-0.031	-0.015	12.269	0.132	0.132	0.000	0.000	0.000	0.000
91	A	166	ASP	-1	-0.940	-0.947	13.540	-15.949	-15.949	0.000	0.000	0.000	0.000
92	A	167	GLY	0	-0.001	0.001	16.592	-0.245	-0.245	0.000	0.000	0.000	0.000
93	A	168	ARG	1	0.859	0.910	17.044	15.739	15.739	0.000	0.000	0.000	0.000
94	A	169	GLY	0	0.025	0.022	20.764	-0.188	-0.188	0.000	0.000	0.000	0.000
95	A	170	ALA	0	0.021	0.010	22.119	0.546	0.546	0.000	0.000	0.000	0.000
96	A	171	SER	0	0.018	0.007	24.356	0.228	0.228	0.000	0.000	0.000	0.000
97	A	172	ARG	1	0.837	0.907	27.713	10.234	10.234	0.000	0.000	0.000	0.000
98	A	173	ARG	1	0.942	0.957	26.858	9.862	9.862	0.000	0.000	0.000	0.000
99	A	174	ASN	-1	-0.825	-0.878	27.859	-10.786	-10.786	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:76:MET)