FMO DATABASE

FMODB ID: QM93Y

Calculation Name: 1EXK-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EXK

Chain ID: A

ChEMBL ID:

UniProt ID: P08622

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	79
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-408789.36756
FMO2-HF: Nuclear repulsion	376830.064489
FMO2-HF: Total energy	-31959.303071
FMO2-MP2: Total energy	-32045.283029

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:GLY)

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

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.
25.673	30.091	5.958	-5.205	-5.171	-0.054

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.865 / q_NPA : 0.926

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	THR	0	0.020	0.020	2.940	-0.728	1.838	0.098	-1.291	-1.373	-0.007
4	A	4	LYS	1	0.962	0.983	3.293	60.505	61.297	0.005	-0.282	-0.515	-0.001
5	A	5	GLU	-1	-0.868	-0.927	2.143	-76.066	-75.006	5.855	-3.632	-3.283	-0.046
6	A	6	ILE	0	-0.006	0.003	5.689	0.944	0.944	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.935	0.961	6.984	40.067	40.067	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.044	-0.029	10.507	0.620	0.620	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.054	0.046	13.500	0.056	0.056	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.008	-0.013	16.489	0.040	0.040	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.026	0.006	18.670	-0.248	-0.248	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.826	-0.921	17.234	-18.678	-18.678	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.906	-0.961	21.860	-12.806	-12.806	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.041	-0.029	23.403	-0.548	-0.548	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.725	-0.861	23.058	-13.326	-13.326	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.026	-0.004	24.223	0.624	0.624	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.043	0.004	26.841	0.346	0.346	0.000	0.000	0.000	0.000
18	A	18	HIS	1	0.837	0.909	28.558	11.028	11.028	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.070	0.044	28.021	0.261	0.261	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.052	-0.025	28.928	0.225	0.225	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.085	0.009	30.968	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.011	0.012	32.002	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.947	0.971	31.361	9.673	9.673	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.050	0.023	29.483	0.147	0.147	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.036	-0.012	31.818	0.174	0.174	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.065	-0.024	35.051	0.378	0.378	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.007	-0.001	36.343	-0.095	-0.095	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.027	0.004	35.653	0.204	0.204	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.004	0.016	38.317	0.346	0.346	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.060	0.029	42.034	-0.096	-0.096	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.017	0.007	44.233	0.179	0.179	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.065	0.040	45.895	0.083	0.083	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.001	-0.011	49.387	0.087	0.087	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.048	-0.020	47.030	0.029	0.029	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.016	-0.007	49.613	0.076	0.076	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.029	0.007	45.675	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.025	-0.009	45.049	-0.172	-0.172	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.038	0.021	44.891	0.020	0.020	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.022	-0.026	45.605	0.026	0.026	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.005	-0.004	48.998	0.051	0.051	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.019	-0.004	51.694	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.016	0.008	55.325	0.021	0.021	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.934	0.960	56.390	5.761	5.761	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.030	-0.023	59.703	0.069	0.069	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.018	0.003	62.918	0.072	0.072	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.019	-0.007	64.620	-0.068	-0.068	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.020	0.023	63.018	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.017	0.018	60.571	-0.098	-0.098	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.052	0.030	56.938	-0.062	-0.062	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.021	-0.017	52.124	0.072	0.072	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.005	-0.002	51.156	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.035	0.017	44.463	0.012	0.012	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.033	0.000	45.902	0.021	0.021	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.077	0.038	44.745	-0.204	-0.204	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.012	-0.018	43.572	-0.076	-0.076	0.000	0.000	0.000	0.000
56	A	56	CYS	0	-0.043	-0.008	41.565	-0.098	-0.098	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.028	0.020	39.069	-0.377	-0.377	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.036	0.017	40.728	-0.132	-0.132	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.834	0.912	36.437	8.594	8.594	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.064	0.029	40.344	-0.085	-0.085	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.026	-0.015	39.070	0.051	0.051	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.007	-0.015	40.202	-0.131	-0.131	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.012	-0.004	34.119	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.893	0.948	37.491	7.728	7.728	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.822	-0.920	36.403	-8.705	-8.705	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.048	0.027	32.008	-0.169	-0.169	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.048	-0.026	28.308	-0.252	-0.252	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.035	0.010	26.979	-0.087	-0.087	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.910	0.955	20.688	14.789	14.789	0.000	0.000	0.000	0.000
70	A	70	CYS	0	0.013	0.044	23.407	-0.312	-0.312	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.042	-0.031	24.949	0.269	0.269	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.017	-0.006	28.370	0.355	0.355	0.000	0.000	0.000	0.000
73	A	73	HIS	0	0.003	0.001	27.889	0.481	0.481	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.033	-0.023	28.736	0.220	0.220	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.784	0.883	25.336	10.966	10.966	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.011	0.009	20.507	0.461	0.461	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.875	-0.947	16.936	-17.651	-17.651	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.784	0.892	12.602	22.575	22.575	0.000	0.000	0.000	0.000
79	A	79	SER	-1	-0.993	-0.985	13.952	-21.593	-21.593	0.000	0.000	0.000	0.000

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