FMO DATABASE

FMODB ID: Z9M7N

Calculation Name: 2DS5-A-Xray549

Preferred Name:

Target Type:

Ligand Name: tetraethylene glycol | calcium ion

Ligand 3-letter code: PG4 | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DS5

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6H1

Base Structure: X-ray

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	43
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-185170.114799
FMO2-HF: Nuclear repulsion	167080.146133
FMO2-HF: Total energy	-18089.968666
FMO2-MP2: Total energy	-18138.874561

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:9:GLY)

Summations of interaction energy for fragment #1(A:9: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.
-34.963	-33.917	-0.016	-0.461	-0.569	-0.001

Interaction energy analysis for fragmet #1(A:9:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.870 / q_NPA : 0.920

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	11	LEU	0	0.052	0.048	3.841	-0.761	0.285	-0.016	-0.461	-0.569	-0.001
4	A	12	LEU	0	-0.074	-0.041	5.857	-1.296	-1.296	0.000	0.000	0.000	0.000
5	A	13	TYR	0	0.047	0.014	8.725	0.349	0.349	0.000	0.000	0.000	0.000
6	A	14	CYS	0	-0.075	-0.012	12.402	0.492	0.492	0.000	0.000	0.000	0.000
7	A	15	SER	0	-0.015	-0.018	15.492	0.345	0.345	0.000	0.000	0.000	0.000
8	A	16	PHE	0	0.026	0.008	17.758	0.628	0.628	0.000	0.000	0.000	0.000
9	A	17	CYS	0	0.017	0.015	18.934	0.200	0.200	0.000	0.000	0.000	0.000
10	A	18	GLY	0	0.013	0.015	16.815	0.233	0.233	0.000	0.000	0.000	0.000
11	A	19	LYS	1	0.868	0.916	15.355	14.562	14.562	0.000	0.000	0.000	0.000
12	A	20	SER	0	-0.058	-0.057	10.008	-1.394	-1.394	0.000	0.000	0.000	0.000
13	A	21	GLN	0	0.010	-0.026	5.337	4.035	4.035	0.000	0.000	0.000	0.000
14	A	22	HIS	0	-0.037	-0.015	6.038	2.141	2.141	0.000	0.000	0.000	0.000
15	A	23	GLU	-1	-0.832	-0.879	11.040	-18.789	-18.789	0.000	0.000	0.000	0.000
16	A	24	VAL	0	-0.037	-0.012	13.221	1.317	1.317	0.000	0.000	0.000	0.000
17	A	25	ARG	1	0.919	0.952	14.401	13.574	13.574	0.000	0.000	0.000	0.000
18	A	26	LYS	1	0.912	0.944	14.038	17.014	17.014	0.000	0.000	0.000	0.000
19	A	27	LEU	0	0.000	0.012	10.114	0.621	0.621	0.000	0.000	0.000	0.000
20	A	28	ILE	0	-0.019	-0.008	12.823	-1.285	-1.285	0.000	0.000	0.000	0.000
21	A	29	ALA	0	-0.009	-0.008	11.920	-0.071	-0.071	0.000	0.000	0.000	0.000
22	A	30	GLY	0	0.041	0.028	14.034	1.182	1.182	0.000	0.000	0.000	0.000
23	A	31	PRO	0	-0.011	-0.028	14.802	-1.313	-1.313	0.000	0.000	0.000	0.000
24	A	32	SER	0	-0.056	-0.031	14.413	-0.413	-0.413	0.000	0.000	0.000	0.000
25	A	33	VAL	0	0.008	0.020	15.286	0.159	0.159	0.000	0.000	0.000	0.000
26	A	34	TYR	0	-0.002	-0.010	9.326	-1.600	-1.600	0.000	0.000	0.000	0.000
27	A	35	ILE	0	0.049	0.028	14.986	0.698	0.698	0.000	0.000	0.000	0.000
28	A	36	CYS	0	-0.007	0.005	15.798	-0.586	-0.586	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.757	-0.883	17.063	-15.835	-15.835	0.000	0.000	0.000	0.000
30	A	38	GLU	-1	-0.778	-0.878	19.547	-14.502	-14.502	0.000	0.000	0.000	0.000
31	A	39	CYS	0	0.006	0.001	20.253	0.476	0.476	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.026	-0.017	20.501	0.411	0.411	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.943	-0.969	23.083	-11.327	-11.327	0.000	0.000	0.000	0.000
34	A	42	LEU	0	0.059	0.034	25.167	0.326	0.326	0.000	0.000	0.000	0.000
35	A	43	CYS	0	-0.081	-0.054	24.793	0.280	0.280	0.000	0.000	0.000	0.000
36	A	44	ASN	0	-0.051	-0.026	26.805	0.447	0.447	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.817	-0.902	29.690	-10.184	-10.184	0.000	0.000	0.000	0.000
38	A	46	ILE	0	-0.071	-0.042	28.592	0.307	0.307	0.000	0.000	0.000	0.000
39	A	47	ILE	0	-0.085	-0.041	28.960	0.232	0.232	0.000	0.000	0.000	0.000
40	A	48	ARG	1	0.791	0.893	30.307	10.244	10.244	0.000	0.000	0.000	0.000
41	A	49	GLU	-1	-0.989	-0.973	35.118	-7.920	-7.920	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.928	-0.956	34.090	-8.926	-8.926	0.000	0.000	0.000	0.000
43	A	51	ILE	-1	-0.962	-0.980	34.374	-9.034	-9.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLY)