FMO DATABASE

FMODB ID: K3543

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

Total energy (hartree)

FMO2-HF: Electronic energy	-84628.719184
FMO2-HF: Nuclear repulsion	73195.601738
FMO2-HF: Total energy	-11433.117446
FMO2-MP2: Total energy	-11464.000114

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.
-31.854	-28.392	0.375	-1.606	-2.231	0.002

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 : 1.023 / q_NPA : 1.008

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	0.074	0.049	3.809	-2.590	-0.069	-0.021	-1.283	-1.217	0.004
4	C	60	SER	0	0.057	0.022	5.901	0.252	0.252	0.000	0.000	0.000	0.000
5	C	61	GLU	-1	-0.864	-0.931	4.754	-26.060	-25.946	-0.001	-0.004	-0.109	0.000
6	C	62	CYS	0	-0.111	-0.057	3.137	-4.694	-3.867	0.397	-0.319	-0.905	-0.002
7	C	63	LEU	0	0.033	-0.005	5.473	1.280	1.280	0.000	0.000	0.000	0.000
8	C	64	ARG	1	0.907	0.970	8.726	23.127	23.127	0.000	0.000	0.000	0.000
9	C	65	ARG	1	0.984	1.002	6.043	36.299	36.299	0.000	0.000	0.000	0.000
10	C	66	ILE	0	0.017	0.018	7.388	0.757	0.757	0.000	0.000	0.000	0.000
11	C	67	GLY	0	-0.007	-0.005	10.571	1.763	1.763	0.000	0.000	0.000	0.000
12	C	68	ASP	-1	-0.904	-0.961	12.804	-19.110	-19.110	0.000	0.000	0.000	0.000
13	C	69	GLU	-1	-1.005	-0.994	10.923	-24.859	-24.859	0.000	0.000	0.000	0.000
14	C	70	LEU	0	-0.025	-0.039	14.133	1.202	1.202	0.000	0.000	0.000	0.000
15	C	71	ASP	-1	-0.895	-0.953	16.302	-13.853	-13.853	0.000	0.000	0.000	0.000
16	C	72	SER	0	0.028	-0.003	17.368	0.911	0.911	0.000	0.000	0.000	0.000
17	C	73	ASN	0	-0.076	-0.042	17.517	1.167	1.167	0.000	0.000	0.000	0.000
18	C	74	MET	0	-0.019	0.008	19.367	0.837	0.837	0.000	0.000	0.000	0.000
19	C	75	GLU	-1	-0.908	-0.942	22.168	-11.777	-11.777	0.000	0.000	0.000	0.000
20	C	76	LEU	0	-0.026	-0.014	21.901	0.604	0.604	0.000	0.000	0.000	0.000
21	C	77	GLN	0	-0.054	-0.045	22.479	0.274	0.274	0.000	0.000	0.000	0.000
22	C	78	ARG	1	0.893	0.956	25.131	10.755	10.755	0.000	0.000	0.000	0.000
23	C	79	MET	0	0.016	0.014	25.460	0.445	0.445	0.000	0.000	0.000	0.000
24	C	80	ILE	0	-0.024	-0.012	26.009	0.401	0.401	0.000	0.000	0.000	0.000
25	C	81	ALA	0	-0.134	-0.052	29.563	0.356	0.356	0.000	0.000	0.000	0.000
26	C	82	ASP	-1	-0.974	-0.973	31.491	-9.341	-9.341	0.000	0.000	0.000	0.000

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