FMO DATABASE

FMODB ID: 5361Z

Calculation Name: 2XA0-C-Xray372

Preferred Name: Apoptosis regulator BAX

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2XA0

Chain ID: C

ChEMBL ID: CHEMBL3414407

UniProt ID: Q07813

Base Structure: X-ray

Registration Date: 2023-06-20

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	26
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-84481.644959
FMO2-HF: Nuclear repulsion	73048.034263
FMO2-HF: Total energy	-11433.610696
FMO2-MP2: Total energy	-11464.431023

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(C:57:LYS)

Summations of interaction energy for fragment #1(C:57:LYS)

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.
-37.942	-34.758	0.378	-1.51	-2.053	0.001

Interaction energy analysis for fragmet #1(C:57:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.032 / q_NPA : 1.013

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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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	C	59	LEU	0	0.090	0.053	3.883	-3.225	-0.941	-0.010	-1.193	-1.082	0.003
4	C	60	SER	0	0.042	0.018	5.792	-0.459	-0.459	0.000	0.000	0.000	0.000
5	C	61	GLU	-1	-0.797	-0.887	4.924	-27.037	-27.037	0.000	0.000	0.000	0.000
6	C	62	CYS	0	-0.094	-0.049	3.179	-5.409	-4.509	0.388	-0.317	-0.971	-0.002
7	C	63	LEU	0	0.035	0.003	5.798	1.224	1.224	0.000	0.000	0.000	0.000
8	C	64	ARG	1	0.883	0.948	9.099	23.341	23.341	0.000	0.000	0.000	0.000
9	C	65	ARG	1	0.902	0.950	6.514	33.442	33.442	0.000	0.000	0.000	0.000
10	C	66	ILE	0	0.029	0.016	7.544	0.744	0.744	0.000	0.000	0.000	0.000
11	C	67	GLY	0	0.004	0.010	10.732	1.718	1.718	0.000	0.000	0.000	0.000
12	C	68	ASP	-1	-0.890	-0.958	13.137	-19.817	-19.817	0.000	0.000	0.000	0.000
13	C	69	GLU	-1	-0.985	-0.978	10.718	-25.240	-25.240	0.000	0.000	0.000	0.000
14	C	70	LEU	0	-0.020	-0.013	14.254	1.200	1.200	0.000	0.000	0.000	0.000
15	C	71	ASP	-1	-0.922	-0.968	16.291	-13.902	-13.902	0.000	0.000	0.000	0.000
16	C	72	SER	0	0.009	-0.015	17.404	1.008	1.008	0.000	0.000	0.000	0.000
17	C	73	ASN	0	-0.086	-0.034	17.493	1.160	1.160	0.000	0.000	0.000	0.000
18	C	74	MET	0	-0.018	-0.009	19.465	0.829	0.829	0.000	0.000	0.000	0.000
19	C	75	GLU	-1	-0.871	-0.934	22.257	-11.359	-11.359	0.000	0.000	0.000	0.000
20	C	76	LEU	0	-0.045	-0.019	21.510	0.568	0.568	0.000	0.000	0.000	0.000
21	C	77	GLN	0	-0.024	-0.031	22.717	0.509	0.509	0.000	0.000	0.000	0.000
22	C	78	ARG	1	0.777	0.871	25.289	10.686	10.686	0.000	0.000	0.000	0.000
23	C	79	MET	0	0.010	-0.007	25.723	0.499	0.499	0.000	0.000	0.000	0.000
24	C	80	ILE	0	-0.052	-0.016	25.740	0.375	0.375	0.000	0.000	0.000	0.000
25	C	81	ALA	0	-0.041	-0.007	29.471	0.363	0.363	0.000	0.000	0.000	0.000
26	C	82	ASP	-1	-0.924	-0.919	31.350	-9.160	-9.160	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:57:LYS)