FMO DATABASE

FMODB ID: LJ569

Calculation Name: 2BZW-B-Xray372

Preferred Name: Bcl-2-like protein 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2BZW

Chain ID: B

ChEMBL ID: CHEMBL3309112

UniProt ID: Q64373

Base Structure: X-ray

Registration Date: 2023-06-21

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	27
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-89296.409375
FMO2-HF: Nuclear repulsion	77985.034013
FMO2-HF: Total energy	-11311.375361
FMO2-MP2: Total energy	-11344.186492

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(B:95:ALA)

Summations of interaction energy for fragment #1(B:95:ALA)

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.
0.052	4.517	1.581	-2.489	-3.558	-0.004

Interaction energy analysis for fragmet #1(B:95:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.035

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

Sort

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	97	PRO	0	0.081	0.017	3.725	-1.001	0.974	0.000	-1.103	-0.873	0.005
4	B	98	ASN	0	-0.017	-0.011	6.359	0.139	0.139	0.000	0.000	0.000	0.000
5	B	99	LEU	0	0.002	0.001	2.469	-0.225	0.371	0.807	-0.362	-1.042	-0.001
6	B	100	TRP	0	-0.018	-0.011	3.062	1.276	2.114	0.053	-0.291	-0.600	0.000
7	B	101	ALA	0	-0.022	-0.008	5.583	0.292	0.292	0.000	0.000	0.000	0.000
8	B	102	ALA	0	0.061	0.029	6.883	0.106	0.106	0.000	0.000	0.000	0.000
9	B	103	GLN	0	0.022	0.002	2.782	-1.539	-0.483	0.721	-0.733	-1.043	-0.008
10	B	104	ARG	1	0.914	0.966	7.310	0.846	0.846	0.000	0.000	0.000	0.000
11	B	105	TYR	0	0.044	0.026	10.291	0.043	0.043	0.000	0.000	0.000	0.000
12	B	106	GLY	0	0.045	0.024	10.781	0.027	0.027	0.000	0.000	0.000	0.000
13	B	107	ARG	1	0.804	0.881	11.267	0.154	0.154	0.000	0.000	0.000	0.000
14	B	108	GLU	-1	-0.767	-0.861	12.875	-0.078	-0.078	0.000	0.000	0.000	0.000
15	B	109	LEU	0	0.029	0.024	15.185	0.005	0.005	0.000	0.000	0.000	0.000
16	B	110	ARG	1	0.857	0.930	14.016	-0.202	-0.202	0.000	0.000	0.000	0.000
17	B	111	ARG	1	0.881	0.935	16.487	0.002	0.002	0.000	0.000	0.000	0.000
18	B	112	MET	0	0.010	0.001	19.145	-0.004	-0.004	0.000	0.000	0.000	0.000
19	B	113	SER	0	-0.027	-0.023	19.432	0.006	0.006	0.000	0.000	0.000	0.000
20	B	114	ASP	-1	-0.831	-0.916	19.344	0.153	0.153	0.000	0.000	0.000	0.000
21	B	115	GLU	-1	-0.969	-0.981	22.526	0.019	0.019	0.000	0.000	0.000	0.000
22	B	116	PHE	0	-0.043	-0.016	24.673	-0.004	-0.004	0.000	0.000	0.000	0.000
23	B	117	GLU	-1	-0.887	-0.949	25.097	0.114	0.114	0.000	0.000	0.000	0.000
24	B	118	GLY	0	-0.031	-0.018	26.769	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	119	SER	0	-0.072	-0.035	28.702	-0.010	-0.010	0.000	0.000	0.000	0.000
26	B	120	PHE	0	-0.089	-0.025	27.585	-0.005	-0.005	0.000	0.000	0.000	0.000
27	B	121	LYS	1	0.949	0.976	32.351	-0.059	-0.059	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:95:ALA)