FMO DATABASE

FMODB ID: 3Q24L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-89192.296558
FMO2-HF: Nuclear repulsion	77881.019866
FMO2-HF: Total energy	-11311.276693
FMO2-MP2: Total energy	-11344.097352

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.
0.172	4.649	1.668	-2.472	-3.673	-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 : 0.057 / q_NPA : 0.032

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	B	97	PRO	0	0.112	0.035	3.834	-1.274	0.846	-0.011	-1.161	-0.948	0.006
4	B	98	ASN	0	-0.034	-0.012	6.439	0.146	0.146	0.000	0.000	0.000	0.000
5	B	99	LEU	0	0.001	-0.009	2.449	-0.157	0.397	0.872	-0.361	-1.065	-0.001
6	B	100	TRP	0	-0.011	-0.009	3.112	1.427	2.266	0.033	-0.271	-0.601	0.000
7	B	101	ALA	0	-0.024	-0.008	5.507	0.336	0.336	0.000	0.000	0.000	0.000
8	B	102	ALA	0	0.058	0.027	6.659	0.125	0.125	0.000	0.000	0.000	0.000
9	B	103	GLN	0	0.024	0.011	2.644	-1.806	-0.842	0.774	-0.679	-1.059	-0.009
10	B	104	ARG	1	0.923	0.963	7.228	1.058	1.058	0.000	0.000	0.000	0.000
11	B	105	TYR	0	0.040	0.024	10.271	0.059	0.059	0.000	0.000	0.000	0.000
12	B	106	GLY	0	0.049	0.028	10.579	0.044	0.044	0.000	0.000	0.000	0.000
13	B	107	ARG	1	0.802	0.884	11.201	0.269	0.269	0.000	0.000	0.000	0.000
14	B	108	GLU	-1	-0.763	-0.863	12.821	-0.148	-0.148	0.000	0.000	0.000	0.000
15	B	109	LEU	0	0.027	0.020	14.968	0.016	0.016	0.000	0.000	0.000	0.000
16	B	110	ARG	1	0.936	0.977	13.279	-0.135	-0.135	0.000	0.000	0.000	0.000
17	B	111	ARG	1	0.874	0.924	16.831	0.087	0.087	0.000	0.000	0.000	0.000
18	B	112	MET	0	0.018	0.011	19.287	0.001	0.001	0.000	0.000	0.000	0.000
19	B	113	SER	0	-0.032	-0.036	19.360	0.010	0.010	0.000	0.000	0.000	0.000
20	B	114	ASP	-1	-0.886	-0.936	20.017	0.096	0.096	0.000	0.000	0.000	0.000
21	B	115	GLU	-1	-0.975	-0.979	22.882	-0.013	-0.013	0.000	0.000	0.000	0.000
22	B	116	PHE	0	-0.038	-0.022	24.741	0.000	0.000	0.000	0.000	0.000	0.000
23	B	117	GLU	-1	-0.900	-0.950	25.048	0.086	0.086	0.000	0.000	0.000	0.000
24	B	118	GLY	0	-0.037	-0.020	26.860	0.000	0.000	0.000	0.000	0.000	0.000
25	B	119	SER	0	-0.084	-0.051	28.995	-0.007	-0.007	0.000	0.000	0.000	0.000
26	B	120	PHE	0	-0.106	-0.029	27.803	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	121	LYS	1	0.964	0.983	32.601	-0.044	-0.044	0.000	0.000	0.000	0.000

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