FMO DATABASE

FMODB ID: MN4ZZ

Calculation Name: 1AIE-A-Xray372

Preferred Name: Cellular tumor antigen p53

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1AIE

Chain ID: A

ChEMBL ID: CHEMBL4096

UniProt ID: P04637

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	31
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-114091.29539
FMO2-HF: Nuclear repulsion	100880.548671
FMO2-HF: Total energy	-13210.746719
FMO2-MP2: Total energy	-13249.103821

3D Structure

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.
7.318	14.429	3.401	-4.277	-6.234	0.032

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 : -1 / q_Mulliken : -0.928 / q_NPA : -0.964

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	0.012	0.010	2.587	-9.439	-2.319	3.402	-4.276	-6.246	0.032
4	A	329	THR	0	-0.025	-0.015	5.315	-4.214	-4.223	-0.001	-0.001	0.012	0.000
5	A	330	LEU	0	0.034	0.017	8.978	0.322	0.322	0.000	0.000	0.000	0.000
6	A	331	GLN	0	-0.010	-0.001	11.871	-0.986	-0.986	0.000	0.000	0.000	0.000
7	A	332	ILE	0	0.024	0.009	15.306	-0.409	-0.409	0.000	0.000	0.000	0.000
8	A	333	ARG	1	0.952	0.976	18.147	-12.221	-12.221	0.000	0.000	0.000	0.000
9	A	334	GLY	0	0.015	-0.004	21.854	-0.230	-0.230	0.000	0.000	0.000	0.000
10	A	335	ARG	1	0.905	0.943	22.722	-11.498	-11.498	0.000	0.000	0.000	0.000
11	A	336	GLU	-1	-0.800	-0.910	23.909	10.838	10.838	0.000	0.000	0.000	0.000
12	A	337	ARG	1	0.886	0.951	20.665	-12.659	-12.659	0.000	0.000	0.000	0.000
13	A	338	PHE	0	-0.031	-0.022	16.859	0.449	0.449	0.000	0.000	0.000	0.000
14	A	339	GLU	-1	-0.819	-0.908	19.664	11.853	11.853	0.000	0.000	0.000	0.000
15	A	340	MET	0	0.002	0.019	20.762	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	341	PHE	0	-0.028	-0.037	16.465	0.202	0.202	0.000	0.000	0.000	0.000
17	A	342	ARG	1	0.825	0.909	13.004	-15.749	-15.749	0.000	0.000	0.000	0.000
18	A	343	GLU	-1	-0.897	-0.944	16.940	12.340	12.340	0.000	0.000	0.000	0.000
19	A	344	LEU	0	-0.024	-0.020	17.399	0.172	0.172	0.000	0.000	0.000	0.000
20	A	345	ASN	0	-0.079	-0.042	10.958	1.231	1.231	0.000	0.000	0.000	0.000
21	A	346	GLU	-1	-0.822	-0.893	13.475	14.834	14.834	0.000	0.000	0.000	0.000
22	A	347	ALA	0	-0.015	-0.003	15.451	-0.150	-0.150	0.000	0.000	0.000	0.000
23	A	348	LEU	0	-0.050	-0.035	12.741	-0.253	-0.253	0.000	0.000	0.000	0.000
24	A	349	GLU	-1	-0.846	-0.916	10.044	20.275	20.275	0.000	0.000	0.000	0.000
25	A	350	LEU	0	-0.035	-0.011	12.637	-0.251	-0.251	0.000	0.000	0.000	0.000
26	A	351	LYS	1	0.883	0.934	15.511	-14.594	-14.594	0.000	0.000	0.000	0.000
27	A	352	ASP	-1	-0.889	-0.949	10.709	19.219	19.219	0.000	0.000	0.000	0.000
28	A	353	ALA	0	-0.073	-0.027	13.558	-0.096	-0.096	0.000	0.000	0.000	0.000
29	A	354	GLN	0	-0.096	-0.037	14.509	-0.670	-0.670	0.000	0.000	0.000	0.000
30	A	355	ALA	0	0.010	0.005	15.680	-0.205	-0.205	0.000	0.000	0.000	0.000
31	A	356	GLY	0	-0.034	-0.008	16.876	-0.788	-0.788	0.000	0.000	0.000	0.000

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