FMO DATABASE

FMODB ID: LV729

Calculation Name: 2DEV-A-Xray547

Preferred Name:

Target Type:

Ligand Name: chloride ion | cesium ion

Ligand 3-letter code: CL | CS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DEV

Chain ID: A

ChEMBL ID:

UniProt ID: Q72IR6

Base Structure: X-ray

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	68
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-368014.852222
FMO2-HF: Nuclear repulsion	341985.742801
FMO2-HF: Total energy	-26029.109421
FMO2-MP2: Total energy	-26107.222209

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:2:GLY)

Summations of interaction energy for fragment #1(A:2: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.
-62.436	-60.613	0.029	-1.066	-0.787	-0.007

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / q_NPA : 0.919

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	4	VAL	0	0.037	0.023	3.193	-13.948	-12.125	0.029	-1.066	-0.787	-0.007
4	A	5	TYR	0	-0.007	0.003	5.620	1.992	1.992	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.948	0.981	9.147	19.183	19.183	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.836	0.910	12.417	18.485	18.485	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.054	-0.032	15.561	0.074	0.074	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.785	-0.869	19.057	-12.878	-12.878	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.056	-0.029	22.332	0.256	0.256	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.035	0.009	25.317	0.033	0.033	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.027	0.011	28.870	0.065	0.065	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.059	-0.043	30.314	0.048	0.048	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.017	-0.011	34.151	-0.046	-0.046	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.898	-0.944	36.689	-7.550	-7.550	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.971	-0.967	37.956	-7.793	-7.793	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.029	-0.005	37.297	0.134	0.134	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.010	-0.003	32.826	-0.215	-0.215	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.856	-0.941	31.060	-9.788	-9.788	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.005	0.003	31.250	-0.319	-0.319	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.019	0.015	32.437	-0.147	-0.147	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.021	-0.009	26.320	-0.356	-0.356	0.000	0.000	0.000	0.000
22	A	23	GLN	0	0.007	-0.005	27.744	-0.646	-0.646	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.003	0.017	29.084	-0.223	-0.223	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.017	0.006	26.372	-0.146	-0.146	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.004	-0.004	22.528	-0.504	-0.504	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.012	-0.001	25.194	-0.366	-0.366	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.867	0.911	25.754	12.009	12.009	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.026	0.019	21.997	-0.149	-0.149	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.990	0.983	22.433	13.045	13.045	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.900	0.958	23.957	10.407	10.407	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.017	-0.005	23.204	0.462	0.462	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.052	0.001	18.432	-0.477	-0.477	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.903	0.935	16.710	18.197	18.197	0.000	0.000	0.000	0.000
34	A	35	HIS	0	-0.069	-0.066	13.728	-0.566	-0.566	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.000	0.005	14.753	-1.126	-1.126	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.878	-0.945	12.475	-23.707	-23.707	0.000	0.000	0.000	0.000
37	A	38	TRP	0	-0.082	-0.056	11.786	-0.228	-0.228	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.002	-0.008	17.577	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.808	-0.872	17.199	-18.010	-18.010	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.008	-0.011	21.487	0.112	0.112	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.819	0.902	22.915	12.841	12.841	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.839	-0.913	25.899	-10.068	-10.068	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.010	-0.005	29.654	-0.120	-0.120	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.842	0.909	32.618	9.728	9.728	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.060	0.021	35.482	-0.075	-0.075	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.048	-0.018	38.072	0.177	0.177	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.048	0.021	41.309	0.017	0.017	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.042	-0.037	44.892	0.004	0.004	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.931	-0.961	47.821	-6.068	-6.068	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.011	0.002	48.433	0.091	0.091	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.014	0.017	47.305	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.033	-0.024	40.535	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.910	0.974	43.071	7.366	7.366	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.841	-0.916	37.972	-8.651	-8.651	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.001	0.006	35.763	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.053	-0.046	33.791	-0.144	-0.144	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.014	-0.001	28.323	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.001	0.014	26.286	-0.212	-0.212	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.010	-0.020	23.941	-0.092	-0.092	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.840	-0.909	19.044	-16.428	-16.428	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.009	-0.012	18.632	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.021	0.010	15.157	-0.521	-0.521	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.005	-0.013	13.912	0.693	0.693	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.887	0.955	8.583	26.231	26.231	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.028	-0.017	9.015	2.637	2.637	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.837	-0.909	9.581	-22.775	-22.775	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.966	-0.987	9.067	-28.070	-28.070	0.000	0.000	0.000	0.000
68	A	69	THR	-1	-0.960	-0.957	9.858	-24.160	-24.160	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)