FMO DATABASE

FMODB ID: 98ZQ2

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	OptH
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	-113829.144024
FMO2-HF: Nuclear repulsion	100618.644306
FMO2-HF: Total energy	-13210.499718
FMO2-MP2: Total energy	-13248.863126

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.
11.61	17.855	2.191	-3.456	-4.979	0.021

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 : -0.958

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

Sort

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	0.020	0.013	2.698	-6.570	-0.325	2.191	-3.456	-4.979	0.021
4	A	329	THR	0	-0.033	-0.017	5.447	-3.890	-3.890	0.000	0.000	0.000	0.000
5	A	330	LEU	0	0.038	0.018	9.106	0.275	0.275	0.000	0.000	0.000	0.000
6	A	331	GLN	0	-0.017	-0.005	11.969	-1.036	-1.036	0.000	0.000	0.000	0.000
7	A	332	ILE	0	0.029	0.014	15.402	-0.375	-0.375	0.000	0.000	0.000	0.000
8	A	333	ARG	1	0.933	0.963	18.250	-12.013	-12.013	0.000	0.000	0.000	0.000
9	A	334	GLY	0	0.016	-0.004	21.952	-0.218	-0.218	0.000	0.000	0.000	0.000
10	A	335	ARG	1	0.954	0.976	22.729	-11.335	-11.335	0.000	0.000	0.000	0.000
11	A	336	GLU	-1	-0.796	-0.896	24.060	10.629	10.629	0.000	0.000	0.000	0.000
12	A	337	ARG	1	0.915	0.970	20.680	-12.537	-12.537	0.000	0.000	0.000	0.000
13	A	338	PHE	0	-0.042	-0.032	16.777	0.356	0.356	0.000	0.000	0.000	0.000
14	A	339	GLU	-1	-0.881	-0.950	19.819	11.699	11.699	0.000	0.000	0.000	0.000
15	A	340	MET	0	0.024	0.024	20.832	0.021	0.021	0.000	0.000	0.000	0.000
16	A	341	PHE	0	-0.041	-0.042	16.558	0.227	0.227	0.000	0.000	0.000	0.000
17	A	342	ARG	1	0.825	0.905	13.764	-15.086	-15.086	0.000	0.000	0.000	0.000
18	A	343	GLU	-1	-0.896	-0.948	16.920	12.277	12.277	0.000	0.000	0.000	0.000
19	A	344	LEU	0	-0.029	-0.021	17.340	0.182	0.182	0.000	0.000	0.000	0.000
20	A	345	ASN	0	-0.032	-0.018	10.744	1.059	1.059	0.000	0.000	0.000	0.000
21	A	346	GLU	-1	-0.828	-0.892	13.453	14.583	14.583	0.000	0.000	0.000	0.000
22	A	347	ALA	0	-0.015	0.001	15.430	-0.128	-0.128	0.000	0.000	0.000	0.000
23	A	348	LEU	0	-0.049	-0.038	12.821	-0.265	-0.265	0.000	0.000	0.000	0.000
24	A	349	GLU	-1	-0.876	-0.931	9.467	20.746	20.746	0.000	0.000	0.000	0.000
25	A	350	LEU	0	-0.029	-0.007	12.617	-0.243	-0.243	0.000	0.000	0.000	0.000
26	A	351	LYS	1	0.893	0.941	15.597	-14.426	-14.426	0.000	0.000	0.000	0.000
27	A	352	ASP	-1	-0.893	-0.946	10.608	19.442	19.442	0.000	0.000	0.000	0.000
28	A	353	ALA	0	-0.076	-0.034	13.573	-0.091	-0.091	0.000	0.000	0.000	0.000
29	A	354	GLN	0	-0.111	-0.044	14.495	-0.704	-0.704	0.000	0.000	0.000	0.000
30	A	355	ALA	0	0.012	0.008	15.942	-0.170	-0.170	0.000	0.000	0.000	0.000
31	A	356	GLY	0	-0.040	-0.016	16.886	-0.799	-0.799	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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