FMO DATABASE

FMODB ID: J38R9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-89349.351292
FMO2-HF: Nuclear repulsion	78038.271949
FMO2-HF: Total energy	-11311.079343
FMO2-MP2: Total energy	-11343.92209

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.
0.687	5.835	1.437	-2.659	-3.925	-0.001

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 : 0.070 / q_NPA : 0.037

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	0.122	0.031	3.806	-1.410	0.768	-0.009	-1.203	-0.965	0.006
4	B	98	ASN	0	-0.014	-0.006	6.263	0.065	0.065	0.000	0.000	0.000	0.000
5	B	99	LEU	0	0.006	-0.006	2.433	-0.170	0.278	1.134	-0.405	-1.177	-0.001
6	B	100	TRP	0	-0.032	-0.017	3.017	1.171	2.307	0.074	-0.394	-0.816	0.000
7	B	101	ALA	0	-0.027	-0.018	5.469	0.317	0.317	0.000	0.000	0.000	0.000
8	B	102	ALA	0	0.060	0.032	6.634	0.121	0.121	0.000	0.000	0.000	0.000
9	B	103	GLN	0	0.030	0.012	3.020	-0.775	0.611	0.238	-0.657	-0.967	-0.006
10	B	104	ARG	1	0.893	0.953	7.208	0.990	0.990	0.000	0.000	0.000	0.000
11	B	105	TYR	0	0.051	0.030	10.253	0.059	0.059	0.000	0.000	0.000	0.000
12	B	106	GLY	0	0.051	0.030	10.558	0.047	0.047	0.000	0.000	0.000	0.000
13	B	107	ARG	1	0.888	0.941	11.190	0.293	0.293	0.000	0.000	0.000	0.000
14	B	108	GLU	-1	-0.877	-0.950	12.818	-0.139	-0.139	0.000	0.000	0.000	0.000
15	B	109	LEU	0	0.020	0.011	14.962	0.018	0.018	0.000	0.000	0.000	0.000
16	B	110	ARG	1	0.961	0.981	12.733	-0.103	-0.103	0.000	0.000	0.000	0.000
17	B	111	ARG	1	0.901	0.955	16.847	0.102	0.102	0.000	0.000	0.000	0.000
18	B	112	MET	0	0.026	0.015	19.285	0.001	0.001	0.000	0.000	0.000	0.000
19	B	113	SER	0	-0.035	-0.029	19.358	0.011	0.011	0.000	0.000	0.000	0.000
20	B	114	ASP	-1	-0.892	-0.935	20.535	0.083	0.083	0.000	0.000	0.000	0.000
21	B	115	GLU	-1	-0.984	-0.983	22.885	-0.020	-0.020	0.000	0.000	0.000	0.000
22	B	116	PHE	0	-0.049	-0.030	24.738	0.001	0.001	0.000	0.000	0.000	0.000
23	B	117	GLU	-1	-0.893	-0.944	25.070	0.072	0.072	0.000	0.000	0.000	0.000
24	B	118	GLY	0	-0.048	-0.027	26.860	0.001	0.001	0.000	0.000	0.000	0.000
25	B	119	SER	0	-0.080	-0.046	28.998	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	120	PHE	0	-0.097	-0.025	27.864	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	121	LYS	1	0.957	0.979	32.600	-0.038	-0.038	0.000	0.000	0.000	0.000

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