FMO DATABASE

FMODB ID: ML19Z

Calculation Name: 4AB0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4AB0

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GTM0

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	42
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-220218.174589
FMO2-HF: Nuclear repulsion	200336.279637
FMO2-HF: Total energy	-19881.894952
FMO2-MP2: Total energy	-19933.114714

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:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
-54.337	-44.978	8.122	-7.498	-9.981	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.086 / q_NPA : -0.053

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	LYS	1	0.935	0.955	2.995	-2.251	0.253	0.197	-1.123	-1.578	-0.005
4	A	5	THR	0	0.005	0.017	5.171	-2.907	-2.869	-0.001	-0.005	-0.032	0.000
29	A	30	THR	0	0.027	-0.006	5.189	-0.993	-0.982	-0.001	-0.003	-0.007	0.000
32	A	33	HIS	0	-0.082	-0.062	4.785	-2.750	-2.681	-0.001	-0.003	-0.064	0.000
40	A	44	THR	0	-0.006	-0.011	2.444	-15.104	-11.419	3.318	-3.348	-3.655	0.042
41	A	45	LYS	1	0.928	0.956	2.430	-0.136	1.342	0.290	-0.516	-1.251	-0.001
42	A	46	PRO	0	-0.003	-0.002	2.377	-15.175	-13.601	4.320	-2.500	-3.394	-0.031
5	A	6	GLU	-1	-0.856	-0.918	9.019	3.937	3.937	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.068	-0.063	12.065	-0.449	-0.449	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.031	-0.035	13.448	-0.382	-0.382	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.057	-0.052	15.964	-0.122	-0.122	0.000	0.000	0.000	0.000
9	A	10	PHE	0	-0.013	-0.017	15.728	0.119	0.119	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.008	0.008	17.806	-0.139	-0.139	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.031	0.019	20.706	0.033	0.033	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.003	0.003	19.168	0.200	0.200	0.000	0.000	0.000	0.000
13	A	14	CYS	0	0.008	0.019	9.662	-0.289	-0.289	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.034	0.025	17.195	0.194	0.194	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.007	-0.013	17.273	0.210	0.210	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.893	0.933	8.857	-11.329	-11.329	0.000	0.000	0.000	0.000
17	A	18	PRO	0	-0.018	-0.005	14.122	0.316	0.316	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.048	0.027	15.881	0.076	0.076	0.000	0.000	0.000	0.000
19	A	20	CYS	0	-0.003	0.022	12.139	0.942	0.942	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.932	0.947	10.763	-6.790	-6.790	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.962	0.989	12.346	-2.279	-2.279	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.016	0.028	14.964	-0.345	-0.345	0.000	0.000	0.000	0.000
23	A	24	CYS	0	0.044	0.026	7.899	1.048	1.048	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.012	0.010	11.176	-0.451	-0.451	0.000	0.000	0.000	0.000
25	A	26	SER	0	-0.080	-0.049	12.653	-0.741	-0.741	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.756	-0.832	12.342	1.655	1.655	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.911	0.972	11.597	-1.672	-1.672	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.008	0.000	5.741	-0.868	-0.868	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.790	-0.886	5.933	11.748	11.748	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.056	0.022	7.429	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.016	0.006	11.607	0.382	0.382	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.954	0.956	12.496	-3.789	-3.789	0.000	0.000	0.000	0.000
35	A	37	ILE	0	0.025	0.015	14.778	-0.178	-0.178	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.029	0.014	16.096	-0.145	-0.145	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.861	0.940	15.965	-3.405	-3.405	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.948	0.978	14.259	-1.703	-1.703	0.000	0.000	0.000	0.000
39	A	42	LEU	0	0.006	0.002	7.916	-0.793	-0.793	0.000	0.000	0.000	0.000

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