FMO DATABASE

FMODB ID: V2411

Calculation Name: 2XA0-C-Xray316

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	27
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-86001.359779
FMO2-HF: Nuclear repulsion	74417.205799
FMO2-HF: Total energy	-11584.15398
FMO2-MP2: Total energy	-11615.477311

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:56:ACE )

Summations of interaction energy for fragment #1(C:56:ACE )

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.
1.673	2.31	-0.005	-0.325	-0.307	0.001

Interaction energy analysis for fragmet #1(C:56:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.015

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	C	58	LYS	1	1.031	1.007	3.876	1.615	2.252	-0.005	-0.325	-0.307	0.001
4	C	59	LEU	0	0.075	0.051	7.047	0.012	0.012	0.000	0.000	0.000	0.000
5	C	60	SER	0	0.059	0.023	9.679	0.012	0.012	0.000	0.000	0.000	0.000
6	C	61	GLU	-1	-0.866	-0.931	9.432	-0.493	-0.493	0.000	0.000	0.000	0.000
7	C	62	CYS	0	-0.107	-0.056	8.310	-0.030	-0.030	0.000	0.000	0.000	0.000
8	C	63	LEU	0	0.031	-0.006	10.986	0.069	0.069	0.000	0.000	0.000	0.000
9	C	64	ARG	1	0.906	0.970	14.158	0.356	0.356	0.000	0.000	0.000	0.000
10	C	65	ARG	1	0.982	1.001	11.525	0.658	0.658	0.000	0.000	0.000	0.000
11	C	66	ILE	0	0.018	0.019	14.026	0.029	0.029	0.000	0.000	0.000	0.000
12	C	67	GLY	0	-0.006	-0.004	16.657	0.035	0.035	0.000	0.000	0.000	0.000
13	C	68	ASP	-1	-0.907	-0.962	18.556	-0.225	-0.225	0.000	0.000	0.000	0.000
14	C	69	GLU	-1	-1.006	-0.994	18.057	-0.217	-0.217	0.000	0.000	0.000	0.000
15	C	70	LEU	0	-0.027	-0.039	20.542	0.022	0.022	0.000	0.000	0.000	0.000
16	C	71	ASP	-1	-0.895	-0.953	22.600	-0.113	-0.113	0.000	0.000	0.000	0.000
17	C	72	SER	0	0.026	-0.004	23.424	0.012	0.012	0.000	0.000	0.000	0.000
18	C	73	ASN	0	-0.077	-0.043	24.521	0.019	0.019	0.000	0.000	0.000	0.000
19	C	74	MET	0	-0.023	0.006	25.307	0.014	0.014	0.000	0.000	0.000	0.000
20	C	75	GLU	-1	-0.910	-0.943	28.467	-0.088	-0.088	0.000	0.000	0.000	0.000
21	C	76	LEU	0	-0.030	-0.015	29.039	0.007	0.007	0.000	0.000	0.000	0.000
22	C	77	GLN	0	-0.061	-0.049	29.588	0.004	0.004	0.000	0.000	0.000	0.000
23	C	78	ARG	1	0.890	0.952	32.156	0.067	0.067	0.000	0.000	0.000	0.000
24	C	79	MET	0	0.007	0.011	31.944	0.004	0.004	0.000	0.000	0.000	0.000
25	C	80	ILE	0	-0.040	-0.024	33.395	0.004	0.004	0.000	0.000	0.000	0.000
26	C	81	ALA	0	-0.157	-0.065	36.598	0.004	0.004	0.000	0.000	0.000	0.000
27	C	82	ASP	-2	-1.896	-1.926	38.519	-0.104	-0.104	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:56:ACE )