FMO DATABASE

FMODB ID: L6L29

Calculation Name: 2WH6-B-Xray549

Preferred Name: Bcl-2-like protein 11

Target Type: SINGLE PROTEIN

Ligand Name: bromide ion

Ligand 3-letter code: BR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2WH6

Chain ID: B

ChEMBL ID: CHEMBL5777

UniProt ID: O43521

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	22
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-71267.00201
FMO2-HF: Nuclear repulsion	61634.985838
FMO2-HF: Total energy	-9632.016173
FMO2-MP2: Total energy	-9659.816077

3D Structure Molmil

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(B:51:ASP)

Summations of interaction energy for fragment #1(B:51:ASP)

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.
15.618	19.869	0.026	-1.979	-2.296	-0.004

Interaction energy analysis for fragmet #1(B:51:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.099 / q_NPA : -0.066

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	B	53	ARG	1	0.925	0.958	3.009	11.890	15.617	0.022	-1.816	-1.933	-0.003
4	B	54	PRO	0	0.041	0.015	3.311	2.641	3.107	0.005	-0.150	-0.320	-0.001
5	B	55	GLU	-1	-0.798	-0.902	5.627	-2.415	-2.357	-0.001	-0.013	-0.043	0.000
6	B	56	ILE	0	-0.025	-0.009	7.458	0.985	0.985	0.000	0.000	0.000	0.000
7	B	57	TRP	0	-0.061	-0.026	8.908	0.497	0.497	0.000	0.000	0.000	0.000
8	B	58	ILE	0	0.056	0.022	9.951	0.712	0.712	0.000	0.000	0.000	0.000
9	B	59	ALA	0	0.016	0.004	12.148	0.471	0.471	0.000	0.000	0.000	0.000
10	B	60	GLN	0	-0.100	-0.054	12.620	0.375	0.375	0.000	0.000	0.000	0.000
11	B	61	GLU	-1	-0.790	-0.885	14.654	-2.017	-2.017	0.000	0.000	0.000	0.000
12	B	62	LEU	0	0.001	-0.003	16.073	0.229	0.229	0.000	0.000	0.000	0.000
13	B	63	ARG	1	0.910	0.968	14.942	1.529	1.529	0.000	0.000	0.000	0.000
14	B	64	ARG	1	0.885	0.938	16.194	2.133	2.133	0.000	0.000	0.000	0.000
15	B	65	ILE	0	0.024	0.005	19.590	0.100	0.100	0.000	0.000	0.000	0.000
16	B	66	GLY	0	-0.010	-0.002	22.228	0.093	0.093	0.000	0.000	0.000	0.000
17	B	67	ASP	-1	-0.924	-0.976	23.842	-0.595	-0.595	0.000	0.000	0.000	0.000
18	B	68	GLU	-1	-0.990	-0.996	24.433	-0.873	-0.873	0.000	0.000	0.000	0.000
19	B	69	PHE	0	-0.042	-0.017	26.681	0.062	0.062	0.000	0.000	0.000	0.000
20	B	70	ASN	0	-0.082	-0.044	27.118	0.098	0.098	0.000	0.000	0.000	0.000
21	B	71	ALA	0	-0.075	-0.033	30.090	0.031	0.031	0.000	0.000	0.000	0.000
22	B	72	TYR	-1	-0.991	-0.971	31.341	-0.328	-0.328	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:51:ASP)