FMO DATABASE

FMODB ID: G6Q21

Calculation Name: 1PQ1-B-Xray372

Preferred Name: Bcl-2-like protein 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1PQ1

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	33
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-126912.884709
FMO2-HF: Nuclear repulsion	112748.002908
FMO2-HF: Total energy	-14164.881801
FMO2-MP2: Total energy	-14207.212642

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:83:DAS)

Summations of interaction energy for fragment #1(B:83:DAS)

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.
-162.547	-166.247	29.662	-14.62	-11.343	0.158

Interaction energy analysis for fragmet #1(B:83:DAS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.736 / q_NPA : -0.831

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	85	ARG	1	0.890	0.937	3.256	-20.344	-16.969	0.275	-1.544	-2.106	0.008
4	B	86	PRO	0	0.045	0.011	5.788	4.549	4.549	0.000	0.000	0.000	0.000
5	B	87	GLU	-1	-0.779	-0.884	7.077	32.013	32.013	0.000	0.000	0.000	0.000
6	B	88	ILE	0	0.000	-0.001	6.779	-2.225	-2.225	0.000	0.000	0.000	0.000
7	B	89	ARG	1	0.838	0.888	1.715	-142.052	-149.201	29.388	-13.073	-9.167	0.150
8	B	90	ILE	0	0.012	0.000	4.988	-4.204	-4.130	-0.001	-0.003	-0.070	0.000
9	B	91	ALA	0	0.026	0.019	8.273	-2.868	-2.868	0.000	0.000	0.000	0.000
10	B	92	GLN	0	-0.008	-0.010	6.807	-6.452	-6.452	0.000	0.000	0.000	0.000
11	B	93	GLU	-1	-0.813	-0.875	7.800	29.799	29.799	0.000	0.000	0.000	0.000
12	B	94	LEU	0	-0.012	-0.017	9.513	-2.736	-2.736	0.000	0.000	0.000	0.000
13	B	95	ARG	1	0.879	0.941	11.098	-25.347	-25.347	0.000	0.000	0.000	0.000
14	B	96	ARG	1	0.867	0.925	6.480	-36.328	-36.328	0.000	0.000	0.000	0.000
15	B	97	ILE	0	0.049	0.025	13.041	-1.469	-1.469	0.000	0.000	0.000	0.000
16	B	98	GLY	0	-0.011	0.001	15.454	-1.369	-1.369	0.000	0.000	0.000	0.000
17	B	99	ASP	-1	-0.899	-0.965	16.909	16.413	16.413	0.000	0.000	0.000	0.000
18	B	100	GLU	-1	-0.964	-0.969	17.340	16.259	16.259	0.000	0.000	0.000	0.000
19	B	101	PHE	0	-0.020	-0.016	19.357	-1.134	-1.134	0.000	0.000	0.000	0.000
20	B	102	ASN	0	-0.002	-0.010	21.222	-1.122	-1.122	0.000	0.000	0.000	0.000
21	B	103	GLU	-1	-0.809	-0.890	22.188	11.478	11.478	0.000	0.000	0.000	0.000
22	B	104	THR	0	-0.028	-0.011	23.054	-0.737	-0.737	0.000	0.000	0.000	0.000
23	B	105	TYR	0	-0.023	-0.027	25.507	-0.849	-0.849	0.000	0.000	0.000	0.000
24	B	106	THR	0	-0.014	-0.004	26.554	-0.537	-0.537	0.000	0.000	0.000	0.000
25	B	107	ARG	1	0.854	0.918	24.401	-12.587	-12.587	0.000	0.000	0.000	0.000
26	B	108	ARG	1	0.866	0.934	29.571	-10.667	-10.667	0.000	0.000	0.000	0.000
27	B	109	VAL	0	-0.010	0.006	31.820	-0.348	-0.348	0.000	0.000	0.000	0.000
28	B	110	PHE	0	0.034	0.011	30.734	-0.201	-0.201	0.000	0.000	0.000	0.000
29	B	111	ALA	0	-0.036	0.001	33.688	-0.235	-0.235	0.000	0.000	0.000	0.000
30	B	112	ASN	0	-0.122	-0.086	35.055	-0.380	-0.380	0.000	0.000	0.000	0.000
31	B	113	ASP	-1	-0.898	-0.938	37.692	8.286	8.286	0.000	0.000	0.000	0.000
32	B	114	TYR	0	0.003	0.018	39.273	-0.211	-0.211	0.000	0.000	0.000	0.000
33	B	115	ARG	1	0.907	0.956	42.918	-6.942	-6.942	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:83:DAS)