FMO DATABASE

FMODB ID: 76Q4K

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	OptAll
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	-114383.276146
FMO2-HF: Nuclear repulsion	101172.357818
FMO2-HF: Total energy	-13210.918328
FMO2-MP2: Total energy	-13249.281797

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.
6.072	13.107	3.498	-4.436	-6.098	0.036

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 : -0.914 / q_NPA : -0.961

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	0.003	0.007	2.632	-10.380	-3.345	3.498	-4.436	-6.098	0.036
4	A	329	THR	0	-0.026	-0.019	5.485	-4.313	-4.313	0.000	0.000	0.000	0.000
5	A	330	LEU	0	0.032	0.016	9.297	0.877	0.877	0.000	0.000	0.000	0.000
6	A	331	GLN	0	-0.014	0.005	12.380	-0.932	-0.932	0.000	0.000	0.000	0.000
7	A	332	ILE	0	0.028	0.013	15.677	-0.292	-0.292	0.000	0.000	0.000	0.000
8	A	333	ARG	1	0.944	0.971	18.628	-12.132	-12.132	0.000	0.000	0.000	0.000
9	A	334	GLY	0	0.033	0.008	22.456	-0.225	-0.225	0.000	0.000	0.000	0.000
10	A	335	ARG	1	0.865	0.937	22.357	-11.625	-11.625	0.000	0.000	0.000	0.000
11	A	336	GLU	-1	-0.774	-0.898	23.860	11.186	11.186	0.000	0.000	0.000	0.000
12	A	337	ARG	1	0.871	0.933	20.997	-12.473	-12.473	0.000	0.000	0.000	0.000
13	A	338	PHE	0	-0.003	-0.011	17.112	0.509	0.509	0.000	0.000	0.000	0.000
14	A	339	GLU	-1	-0.833	-0.906	19.656	11.914	11.914	0.000	0.000	0.000	0.000
15	A	340	MET	0	0.014	0.023	20.780	0.076	0.076	0.000	0.000	0.000	0.000
16	A	341	PHE	0	-0.032	-0.034	16.682	0.260	0.260	0.000	0.000	0.000	0.000
17	A	342	ARG	1	0.724	0.849	12.727	-16.390	-16.390	0.000	0.000	0.000	0.000
18	A	343	GLU	-1	-0.892	-0.942	17.181	12.383	12.383	0.000	0.000	0.000	0.000
19	A	344	LEU	0	-0.028	-0.023	18.015	0.147	0.147	0.000	0.000	0.000	0.000
20	A	345	ASN	0	-0.065	-0.031	11.730	1.415	1.415	0.000	0.000	0.000	0.000
21	A	346	GLU	-1	-0.837	-0.912	14.038	15.061	15.061	0.000	0.000	0.000	0.000
22	A	347	ALA	0	-0.014	-0.005	16.062	-0.191	-0.191	0.000	0.000	0.000	0.000
23	A	348	LEU	0	-0.036	-0.020	12.785	-0.247	-0.247	0.000	0.000	0.000	0.000
24	A	349	GLU	-1	-0.771	-0.878	10.661	19.404	19.404	0.000	0.000	0.000	0.000
25	A	350	LEU	0	-0.026	-0.009	12.854	-0.177	-0.177	0.000	0.000	0.000	0.000
26	A	351	LYS	1	0.886	0.934	15.641	-14.851	-14.851	0.000	0.000	0.000	0.000
27	A	352	ASP	-1	-0.904	-0.958	11.233	18.913	18.913	0.000	0.000	0.000	0.000
28	A	353	ALA	0	-0.051	-0.019	13.599	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	354	GLN	0	-0.071	-0.035	14.328	-0.690	-0.690	0.000	0.000	0.000	0.000
30	A	355	ALA	0	-0.030	-0.004	15.494	-0.492	-0.492	0.000	0.000	0.000	0.000
31	A	356	GLY	0	-0.024	0.005	16.419	-0.628	-0.628	0.000	0.000	0.000	0.000

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