FMO DATABASE

FMODB ID: KQJV3

Calculation Name: 1AIE-A-Xray549

Preferred Name: Cellular tumor antigen p53

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1AIE

Chain ID: A

ChEMBL ID: CHEMBL4096

UniProt ID: P04637

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	31
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-113920.437404
FMO2-HF: Nuclear repulsion	100709.679473
FMO2-HF: Total energy	-13210.757931
FMO2-MP2: Total energy	-13249.10315

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:326:GLU)

Summations of interaction energy for fragment #1(A:326: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.
-19.646	-14.302	2.41	-2.963	-4.792	0.012

Interaction energy analysis for fragmet #1(A:326:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.112 / q_NPA : -0.062

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	328	PHE	0	0.036	0.021	2.577	-2.900	2.444	2.410	-2.963	-4.792	0.012
4	A	329	THR	0	-0.012	-0.009	5.554	-1.603	-1.603	0.000	0.000	0.000	0.000
5	A	330	LEU	0	0.046	0.022	9.352	1.026	1.026	0.000	0.000	0.000	0.000
6	A	331	GLN	0	-0.016	-0.002	12.337	-0.235	-0.235	0.000	0.000	0.000	0.000
7	A	332	ILE	0	0.023	0.021	15.581	0.171	0.171	0.000	0.000	0.000	0.000
8	A	333	ARG	1	0.942	0.971	18.352	-0.277	-0.277	0.000	0.000	0.000	0.000
9	A	334	GLY	0	0.032	0.000	22.068	0.020	0.020	0.000	0.000	0.000	0.000
10	A	335	ARG	1	0.900	0.948	23.084	0.875	0.875	0.000	0.000	0.000	0.000
11	A	336	GLU	-1	-0.791	-0.904	23.809	-0.674	-0.674	0.000	0.000	0.000	0.000
12	A	337	ARG	1	0.877	0.949	20.728	0.067	0.067	0.000	0.000	0.000	0.000
13	A	338	PHE	0	-0.016	-0.013	16.937	-0.082	-0.082	0.000	0.000	0.000	0.000
14	A	339	GLU	-1	-0.847	-0.920	19.713	-1.157	-1.157	0.000	0.000	0.000	0.000
15	A	340	MET	0	0.025	0.024	20.789	-0.119	-0.119	0.000	0.000	0.000	0.000
16	A	341	PHE	0	-0.028	-0.038	16.567	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	342	ARG	1	0.807	0.898	13.605	3.159	3.159	0.000	0.000	0.000	0.000
18	A	343	GLU	-1	-0.891	-0.942	16.957	-1.808	-1.808	0.000	0.000	0.000	0.000
19	A	344	LEU	0	-0.026	-0.023	17.160	-0.171	-0.171	0.000	0.000	0.000	0.000
20	A	345	ASN	0	-0.074	-0.038	11.093	-0.200	-0.200	0.000	0.000	0.000	0.000
21	A	346	GLU	-1	-0.824	-0.896	13.538	-3.303	-3.303	0.000	0.000	0.000	0.000
22	A	347	ALA	0	-0.011	-0.005	15.818	-0.151	-0.151	0.000	0.000	0.000	0.000
23	A	348	LEU	0	-0.037	-0.017	12.405	0.103	0.103	0.000	0.000	0.000	0.000
24	A	349	GLU	-1	-0.877	-0.937	10.177	-7.467	-7.467	0.000	0.000	0.000	0.000
25	A	350	LEU	0	-0.048	-0.022	12.618	-0.095	-0.095	0.000	0.000	0.000	0.000
26	A	351	LYS	1	0.801	0.882	15.298	2.568	2.568	0.000	0.000	0.000	0.000
27	A	352	ASP	-1	-0.904	-0.963	10.329	-6.024	-6.024	0.000	0.000	0.000	0.000
28	A	353	ALA	0	-0.099	-0.047	13.138	-0.074	-0.074	0.000	0.000	0.000	0.000
29	A	354	GLN	0	-0.085	-0.044	14.396	0.498	0.498	0.000	0.000	0.000	0.000
30	A	355	ALA	0	-0.036	-0.009	15.326	0.230	0.230	0.000	0.000	0.000	0.000
31	A	356	GLY	-1	-0.840	-0.882	16.536	-2.002	-2.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:326:GLU)