FMO DATABASE

FMODB ID: Z93MN

Calculation Name: 1XRX-A-Xray549

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XRX

Chain ID: A

ChEMBL ID:

UniProt ID: P0AFY8

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	35
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-139807.386885
FMO2-HF: Nuclear repulsion	125183.708875
FMO2-HF: Total energy	-14623.67801
FMO2-MP2: Total energy	-14665.331705

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:MET)

Summations of interaction energy for fragment #1(A:1: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.
-54.016	-50.969	0.031	-1.459	-1.62	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.880 / q_NPA : 0.931

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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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	0.054	0.033	3.686	-5.523	-3.364	-0.004	-1.062	-1.094	-0.003
24	A	24	SER	0	-0.033	-0.045	4.459	-1.907	-1.829	-0.001	-0.005	-0.072	0.000
26	A	26	SER	0	-0.028	-0.014	3.045	-1.762	-0.952	0.036	-0.392	-0.454	-0.003
4	A	4	ILE	0	-0.017	-0.009	5.865	1.064	1.064	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.949	-0.955	8.587	-20.516	-20.516	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.037	-0.029	11.554	0.163	0.163	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.793	-0.886	13.853	-15.236	-15.236	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.855	-0.943	16.253	-15.588	-15.588	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.968	-0.955	18.019	-12.243	-12.243	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.012	-0.007	14.447	-0.195	-0.195	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.015	-0.010	10.463	-0.400	-0.400	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.018	-0.027	14.294	-0.294	-0.294	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.011	0.003	16.593	0.334	0.334	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.006	0.009	10.302	0.015	0.015	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.026	0.017	13.184	-0.099	-0.099	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.056	-0.025	14.093	0.419	0.419	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.034	-0.035	14.543	0.903	0.903	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.035	-0.023	13.634	-0.501	-0.501	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.784	0.894	14.657	15.370	15.370	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.058	-0.027	13.766	0.649	0.649	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.037	0.007	13.767	-0.945	-0.945	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.017	0.010	11.975	0.213	0.213	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.727	-0.819	9.984	-19.751	-19.751	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.059	0.007	5.512	1.382	1.382	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.818	-0.881	5.436	-25.530	-25.530	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.020	-0.001	8.516	1.737	1.737	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.025	0.003	7.571	1.392	1.392	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.855	0.934	7.516	28.060	28.060	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.826	0.883	11.014	19.091	19.091	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.060	-0.015	13.226	0.801	0.801	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.033	-0.022	11.580	1.118	1.118	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.818	0.917	15.048	15.051	15.051	0.000	0.000	0.000	0.000
35	A	35	PHE	-1	-0.837	-0.906	10.541	-21.288	-21.288	0.000	0.000	0.000	0.000

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