FMO DATABASE

FMODB ID: 5GL3Z

Calculation Name: 2CON-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CON

Chain ID: A

ChEMBL ID:

UniProt ID: Q8BW10

Base Structure: SolutionNMR

Registration Date: 2025-10-11

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

Total energy (hartree)

FMO2-HF: Electronic energy	-359008.846471
FMO2-HF: Nuclear repulsion	327801.816886
FMO2-HF: Total energy	-31207.029586
FMO2-MP2: Total energy	-31293.652715

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.
41.02	41.569	-0.003	-0.205	-0.342	0

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 : 0.868 / q_NPA : 0.922

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].
3	A	3	SER	0	-0.006	-0.005	3.830	0.498	1.047	-0.003	-0.205	-0.342
4	A	4	GLY	0	0.026	0.029	6.722	1.619	1.619	0.000	0.000	0.000
5	A	5	SER	0	0.008	0.002	10.406	-0.327	-0.327	0.000	0.000	0.000
6	A	6	SER	0	-0.001	-0.005	13.796	1.019	1.019	0.000	0.000	0.000
7	A	7	GLY	0	0.043	0.026	17.247	-0.094	-0.094	0.000	0.000	0.000
8	A	8	VAL	0	0.008	0.014	18.674	0.189	0.189	0.000	0.000	0.000
9	A	9	ARG	1	0.912	0.946	20.593	15.103	15.103	0.000	0.000	0.000
10	A	10	GLU	-1	-0.821	-0.916	23.055	-12.745	-12.745	0.000	0.000	0.000
11	A	11	ALA	0	0.024	0.033	22.029	0.273	0.273	0.000	0.000	0.000
12	A	12	ARG	1	0.816	0.886	24.064	11.871	11.871	0.000	0.000	0.000
13	A	13	SER	0	0.021	0.025	23.163	0.048	0.048	0.000	0.000	0.000
14	A	14	TYR	0	-0.044	-0.033	25.265	0.405	0.405	0.000	0.000	0.000
15	A	15	ILE	0	0.032	0.010	27.092	-0.307	-0.307	0.000	0.000	0.000
16	A	16	LEU	0	0.024	0.018	29.581	0.373	0.373	0.000	0.000	0.000
17	A	17	ARG	1	0.916	0.960	32.642	9.054	9.054	0.000	0.000	0.000
18	A	18	CYS	-1	-0.790	-0.753	34.735	-7.903	-7.903	0.000	0.000	0.000
19	A	19	HIS	0	0.018	-0.029	37.903	-0.131	-0.131	0.000	0.000	0.000
20	A	20	GLY	0	0.000	-0.013	41.142	0.025	0.025	0.000	0.000	0.000
21	A	21	CYS	0	-0.032	-0.032	38.440	-0.024	-0.024	0.000	0.000	0.000
22	A	22	PHE	0	-0.015	-0.007	35.970	-0.174	-0.174	0.000	0.000	0.000
23	A	23	LYS	1	0.963	0.983	31.496	9.486	9.486	0.000	0.000	0.000
24	A	24	THR	0	0.011	0.000	29.702	0.155	0.155	0.000	0.000	0.000
25	A	25	THR	0	-0.024	-0.018	30.061	-0.133	-0.133	0.000	0.000	0.000
26	A	26	SER	0	0.004	0.004	25.254	0.046	0.046	0.000	0.000	0.000
27	A	27	ASP	-1	-0.813	-0.920	27.336	-10.486	-10.486	0.000	0.000	0.000
28	A	28	MET	0	-0.034	-0.010	28.726	0.148	0.148	0.000	0.000	0.000
29	A	29	ASN	0	-0.059	-0.017	31.308	0.212	0.212	0.000	0.000	0.000
30	A	30	ARG	1	0.904	0.955	32.207	9.867	9.867	0.000	0.000	0.000
31	A	31	VAL	0	0.036	0.017	35.355	0.019	0.019	0.000	0.000	0.000
32	A	32	PHE	0	0.021	0.005	37.963	0.209	0.209	0.000	0.000	0.000
33	A	33	CYS	0	-0.055	-0.054	36.608	-0.408	-0.408	0.000	0.000	0.000
34	A	34	GLY	0	-0.008	-0.011	35.411	0.124	0.124	0.000	0.000	0.000
35	A	35	HIS	0	0.025	0.003	35.537	-0.184	-0.184	0.000	0.000	0.000
36	A	36	CYS	0	-0.004	-0.023	37.248	0.127	0.127	0.000	0.000	0.000
37	A	37	GLY	0	0.085	0.059	40.011	0.164	0.164	0.000	0.000	0.000
38	A	38	ASN	0	-0.019	-0.038	41.015	0.290	0.290	0.000	0.000	0.000
39	A	39	LYS	1	0.942	0.988	41.104	6.791	6.791	0.000	0.000	0.000
40	A	40	THR	0	-0.006	-0.021	41.673	0.047	0.047	0.000	0.000	0.000
41	A	41	LEU	0	0.006	0.012	35.234	-0.078	-0.078	0.000	0.000	0.000
42	A	42	LYS	1	0.891	0.939	37.621	7.905	7.905	0.000	0.000	0.000
43	A	43	LYS	1	0.964	1.004	32.166	9.482	9.482	0.000	0.000	0.000
44	A	44	VAL	0	-0.024	-0.011	31.688	0.249	0.249	0.000	0.000	0.000
45	A	45	SER	0	0.026	0.002	29.968	-0.215	-0.215	0.000	0.000	0.000
46	A	46	VAL	0	-0.026	-0.021	25.295	0.173	0.173	0.000	0.000	0.000
47	A	47	THR	0	-0.009	0.000	24.614	-0.158	-0.158	0.000	0.000	0.000
48	A	48	ILE	0	0.005	-0.001	18.860	0.146	0.146	0.000	0.000	0.000
49	A	49	ASN	0	-0.001	-0.006	20.247	-0.035	-0.035	0.000	0.000	0.000
50	A	50	ASP	-1	-0.886	-0.949	15.639	-17.873	-17.873	0.000	0.000	0.000
51	A	51	ASP	-1	-0.933	-0.965	15.126	-17.516	-17.516	0.000	0.000	0.000
52	A	52	GLY	0	-0.014	0.013	16.830	-0.466	-0.466	0.000	0.000	0.000
53	A	53	THR	0	-0.035	-0.016	18.276	0.853	0.853	0.000	0.000	0.000
54	A	54	LEU	0	-0.042	-0.027	22.093	0.016	0.016	0.000	0.000	0.000
55	A	55	HIS	0	0.020	0.013	24.830	0.845	0.845	0.000	0.000	0.000
56	A	56	MET	0	-0.032	-0.028	27.924	-0.067	-0.067	0.000	0.000	0.000
57	A	57	HIS	0	0.036	0.021	30.378	0.430	0.430	0.000	0.000	0.000
58	A	58	PHE	0	-0.037	-0.015	34.052	0.171	0.171	0.000	0.000	0.000
59	A	59	SER	0	0.015	0.009	37.471	0.107	0.107	0.000	0.000	0.000
60	A	60	ARG	1	0.964	0.978	41.167	7.005	7.005	0.000	0.000	0.000
61	A	61	ASN	0	0.028	0.011	41.927	0.222	0.222	0.000	0.000	0.000
62	A	62	PRO	0	0.031	0.016	45.051	-0.026	-0.026	0.000	0.000	0.000
63	A	63	LYS	1	0.928	0.965	44.652	7.204	7.204	0.000	0.000	0.000
64	A	64	VAL	0	0.030	0.016	47.746	0.004	0.004	0.000	0.000	0.000
65	A	65	LEU	0	-0.020	-0.012	49.372	-0.115	-0.115	0.000	0.000	0.000
66	A	66	ASN	0	-0.007	0.010	51.922	0.027	0.027	0.000	0.000	0.000
67	A	67	PRO	0	0.037	0.009	54.337	-0.080	-0.080	0.000	0.000	0.000
68	A	68	ARG	1	0.944	0.969	50.387	6.137	6.137	0.000	0.000	0.000
69	A	69	GLY	0	0.051	0.029	56.265	0.102	0.102	0.000	0.000	0.000
70	A	70	LEU	0	-0.013	-0.003	57.583	-0.090	-0.090	0.000	0.000	0.000
71	A	71	ARG	1	0.913	0.952	57.756	5.513	5.513	0.000	0.000	0.000
72	A	72	TYR	0	0.078	0.041	60.394	-0.014	-0.014	0.000	0.000	0.000
73	A	73	SER	0	-0.005	-0.014	62.626	-0.101	-0.101	0.000	0.000	0.000
74	A	74	SER	0	-0.022	-0.020	64.916	0.092	0.092	0.000	0.000	0.000
75	A	75	GLY	0	0.013	0.012	67.551	-0.075	-0.075	0.000	0.000	0.000
76	A	76	PRO	0	0.007	0.013	70.199	0.027	0.027	0.000	0.000	0.000
77	A	77	SER	0	-0.013	-0.011	73.671	-0.010	-0.010	0.000	0.000	0.000
78	A	78	SER	0	-0.051	-0.028	77.053	0.049	0.049	0.000	0.000	0.000
79	A	79	GLY	-1	-0.910	-0.936	78.707	-4.066	-4.066	0.000	0.000	0.000

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