FMO DATABASE

FMODB ID: 17JLZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-126938.530033
FMO2-HF: Nuclear repulsion	112773.897208
FMO2-HF: Total energy	-14164.632825
FMO2-MP2: Total energy	-14206.972019

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.
-135.178	-126.596	8.591	-8.237	-8.936	0.1

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 : -0.779 / q_NPA : -0.887

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	85	ARG	1	0.988	1.004	3.087	-20.050	-17.017	0.636	-1.332	-2.337	0.008
4	B	86	PRO	0	0.051	0.012	5.356	4.623	4.708	-0.001	-0.001	-0.083	0.000
5	B	87	GLU	-1	-0.862	-0.936	6.573	31.603	31.603	0.000	0.000	0.000	0.000
6	B	88	ILE	0	-0.014	-0.007	6.575	-2.455	-2.455	0.000	0.000	0.000	0.000
7	B	89	ARG	1	0.904	0.954	1.930	-116.060	-110.668	7.957	-6.896	-6.453	0.092
8	B	90	ILE	0	0.006	-0.001	4.764	-4.716	-4.644	-0.001	-0.008	-0.063	0.000
9	B	91	ALA	0	0.028	0.017	7.980	-3.071	-3.071	0.000	0.000	0.000	0.000
10	B	92	GLN	0	-0.056	-0.044	6.719	-6.000	-6.000	0.000	0.000	0.000	0.000
11	B	93	GLU	-1	-0.847	-0.904	7.853	28.453	28.453	0.000	0.000	0.000	0.000
12	B	94	LEU	0	-0.004	-0.015	9.541	-2.727	-2.727	0.000	0.000	0.000	0.000
13	B	95	ARG	1	0.935	0.974	11.088	-24.881	-24.881	0.000	0.000	0.000	0.000
14	B	96	ARG	1	0.880	0.941	7.136	-33.953	-33.953	0.000	0.000	0.000	0.000
15	B	97	ILE	0	0.055	0.036	13.214	-1.430	-1.430	0.000	0.000	0.000	0.000
16	B	98	GLY	0	-0.012	-0.003	15.550	-1.361	-1.361	0.000	0.000	0.000	0.000
17	B	99	ASP	-1	-0.898	-0.964	17.071	16.193	16.193	0.000	0.000	0.000	0.000
18	B	100	GLU	-1	-0.962	-0.965	17.250	16.426	16.426	0.000	0.000	0.000	0.000
19	B	101	PHE	0	-0.020	-0.017	19.486	-1.156	-1.156	0.000	0.000	0.000	0.000
20	B	102	ASN	0	0.003	-0.010	21.332	-1.051	-1.051	0.000	0.000	0.000	0.000
21	B	103	GLU	-1	-0.880	-0.943	22.527	11.413	11.413	0.000	0.000	0.000	0.000
22	B	104	THR	0	-0.081	-0.035	23.221	-0.714	-0.714	0.000	0.000	0.000	0.000
23	B	105	TYR	0	-0.043	-0.041	25.543	-0.879	-0.879	0.000	0.000	0.000	0.000
24	B	106	THR	0	-0.005	0.008	26.761	-0.546	-0.546	0.000	0.000	0.000	0.000
25	B	107	ARG	1	0.967	0.986	25.289	-12.232	-12.232	0.000	0.000	0.000	0.000
26	B	108	ARG	1	0.869	0.935	29.634	-10.567	-10.567	0.000	0.000	0.000	0.000
27	B	109	VAL	0	-0.014	0.000	31.977	-0.345	-0.345	0.000	0.000	0.000	0.000
28	B	110	PHE	0	0.030	0.007	30.763	-0.213	-0.213	0.000	0.000	0.000	0.000
29	B	111	ALA	0	-0.032	0.002	33.870	-0.224	-0.224	0.000	0.000	0.000	0.000
30	B	112	ASN	0	-0.115	-0.071	35.333	-0.345	-0.345	0.000	0.000	0.000	0.000
31	B	113	ASP	-1	-0.898	-0.938	38.136	8.216	8.216	0.000	0.000	0.000	0.000
32	B	114	TYR	0	0.008	0.019	39.928	-0.201	-0.201	0.000	0.000	0.000	0.000
33	B	115	ARG	1	0.905	0.955	43.083	-6.928	-6.928	0.000	0.000	0.000	0.000

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