FMO DATABASE

FMODB ID: 43Z1N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-84471.891863
FMO2-HF: Nuclear repulsion	73038.433691
FMO2-HF: Total energy	-11433.458172
FMO2-MP2: Total energy	-11464.297887

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.
-32.67	-29.268	0.693	-1.67	-2.424	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 : 1.020 / q_NPA : 1.007

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	0.087	0.052	3.809	-2.504	-0.004	-0.021	-1.269	-1.210	0.004
4	C	60	SER	0	0.060	0.028	5.937	0.127	0.127	0.000	0.000	0.000	0.000
5	C	61	GLU	-1	-0.870	-0.924	4.675	-25.595	-25.479	-0.001	-0.004	-0.110	0.000
6	C	62	CYS	0	-0.114	-0.064	3.081	-4.916	-4.130	0.715	-0.397	-1.104	-0.003
7	C	63	LEU	0	0.036	-0.002	5.493	1.246	1.246	0.000	0.000	0.000	0.000
8	C	64	ARG	1	0.892	0.957	8.762	23.089	23.089	0.000	0.000	0.000	0.000
9	C	65	ARG	1	0.998	1.005	5.986	34.938	34.938	0.000	0.000	0.000	0.000
10	C	66	ILE	0	0.022	0.020	7.764	0.868	0.868	0.000	0.000	0.000	0.000
11	C	67	GLY	0	0.002	0.000	10.681	1.754	1.754	0.000	0.000	0.000	0.000
12	C	68	ASP	-1	-0.914	-0.968	12.943	-19.297	-19.297	0.000	0.000	0.000	0.000
13	C	69	GLU	-1	-1.007	-0.995	10.935	-24.789	-24.789	0.000	0.000	0.000	0.000
14	C	70	LEU	0	-0.034	-0.034	14.351	1.185	1.185	0.000	0.000	0.000	0.000
15	C	71	ASP	-1	-0.886	-0.941	16.519	-13.798	-13.798	0.000	0.000	0.000	0.000
16	C	72	SER	0	0.006	-0.015	17.328	0.923	0.923	0.000	0.000	0.000	0.000
17	C	73	ASN	0	-0.078	-0.041	17.736	1.063	1.063	0.000	0.000	0.000	0.000
18	C	74	MET	0	-0.015	-0.003	19.711	0.753	0.753	0.000	0.000	0.000	0.000
19	C	75	GLU	-1	-0.881	-0.929	22.397	-11.457	-11.457	0.000	0.000	0.000	0.000
20	C	76	LEU	0	-0.041	-0.025	21.818	0.589	0.589	0.000	0.000	0.000	0.000
21	C	77	GLN	0	-0.043	-0.039	22.788	0.435	0.435	0.000	0.000	0.000	0.000
22	C	78	ARG	1	0.823	0.912	25.366	10.589	10.589	0.000	0.000	0.000	0.000
23	C	79	MET	0	-0.007	-0.006	25.816	0.483	0.483	0.000	0.000	0.000	0.000
24	C	80	ILE	0	-0.013	-0.005	26.184	0.417	0.417	0.000	0.000	0.000	0.000
25	C	81	ALA	0	-0.102	-0.033	29.778	0.387	0.387	0.000	0.000	0.000	0.000
26	C	82	ASP	-1	-0.924	-0.934	31.725	-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)