FMO DATABASE

FMODB ID: 66J1Z

Calculation Name: 2V1Y-A-Xray372

Preferred Name: PI3-kinase p85-alpha subunit

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2V1Y

Chain ID: A

ChEMBL ID: CHEMBL2506

UniProt ID: P27986

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	90
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-694726.871135
FMO2-HF: Nuclear repulsion	656989.635419
FMO2-HF: Total energy	-37737.235716
FMO2-MP2: Total energy	-37845.839931

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(A:16:MET)

Summations of interaction energy for fragment #1(A:16:MET)

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.
-9.946	-6.265	12.166	-3.247	-12.598	-0.019

Interaction energy analysis for fragmet #1(A:16:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.020

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	A	18	PRO	0	0.007	-0.017	3.145	-1.811	0.128	0.096	-0.998	-1.037	-0.001
4	A	19	ARG	1	0.812	0.870	5.606	0.120	0.120	0.000	0.000	0.000	0.000
5	A	20	ILE	0	-0.016	-0.005	2.533	-0.911	-0.932	3.039	-0.532	-2.485	-0.004
6	A	21	LEU	0	0.027	0.016	5.900	0.020	0.020	0.000	0.000	0.000	0.000
7	A	22	VAL	0	-0.002	-0.009	5.667	-0.146	-0.146	0.000	0.000	0.000	0.000
8	A	23	GLU	-1	-0.831	-0.892	8.084	-0.140	-0.140	0.000	0.000	0.000	0.000
9	A	24	CYS	0	-0.040	-0.012	10.812	-0.128	-0.128	0.000	0.000	0.000	0.000
10	A	25	LEU	0	0.028	0.002	12.683	0.065	0.065	0.000	0.000	0.000	0.000
11	A	26	LEU	0	0.056	0.032	15.625	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	27	PRO	0	-0.012	-0.005	18.209	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	28	ASN	0	-0.018	-0.025	21.014	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	29	GLY	0	-0.008	-0.003	22.067	0.013	0.013	0.000	0.000	0.000	0.000
15	A	30	MET	0	-0.049	-0.008	20.864	0.003	0.003	0.000	0.000	0.000	0.000
16	A	31	ILE	0	-0.008	-0.011	14.528	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	32	VAL	0	-0.006	-0.003	15.490	0.032	0.032	0.000	0.000	0.000	0.000
18	A	33	THR	0	-0.030	-0.025	11.892	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	34	LEU	0	0.000	0.003	11.547	0.046	0.046	0.000	0.000	0.000	0.000
20	A	35	GLU	-1	-0.821	-0.876	9.267	0.320	0.320	0.000	0.000	0.000	0.000
21	A	36	CYS	0	-0.024	0.001	7.271	-0.138	-0.138	0.000	0.000	0.000	0.000
22	A	37	LEU	0	0.018	-0.001	6.634	0.243	0.243	0.000	0.000	0.000	0.000
23	A	38	ARG	1	0.819	0.888	2.450	-1.182	0.083	3.299	-1.384	-3.180	0.002
24	A	39	GLU	-1	-0.827	-0.910	4.544	0.548	0.735	-0.002	0.048	-0.233	0.000
25	A	40	ALA	0	-0.021	-0.002	7.490	-0.388	-0.388	0.000	0.000	0.000	0.000
26	A	41	THR	0	0.018	0.005	8.170	0.012	0.012	0.000	0.000	0.000	0.000
27	A	42	LEU	0	0.043	0.021	8.012	0.024	0.024	0.000	0.000	0.000	0.000
28	A	43	ILE	0	0.037	0.028	10.613	0.007	0.007	0.000	0.000	0.000	0.000
29	A	44	THR	0	-0.056	-0.020	12.185	0.028	0.028	0.000	0.000	0.000	0.000
30	A	45	ILE	0	0.022	0.002	7.392	0.003	0.003	0.000	0.000	0.000	0.000
31	A	46	LYS	1	0.779	0.881	11.720	0.155	0.155	0.000	0.000	0.000	0.000
32	A	47	HIS	0	0.054	0.039	14.541	0.000	0.000	0.000	0.000	0.000	0.000
33	A	48	GLU	-1	-0.860	-0.925	13.793	0.094	0.094	0.000	0.000	0.000	0.000
34	A	49	LEU	0	0.016	0.014	13.193	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	50	PHE	0	0.045	0.015	15.486	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	51	LYS	1	0.730	0.874	18.522	-0.055	-0.055	0.000	0.000	0.000	0.000
37	A	52	GLU	-1	-0.797	-0.872	16.930	0.023	0.023	0.000	0.000	0.000	0.000
38	A	53	ALA	0	0.030	0.000	19.066	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	54	ARG	1	0.851	0.907	20.500	0.033	0.033	0.000	0.000	0.000	0.000
40	A	55	LYS	1	0.760	0.870	20.633	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	56	TYR	0	-0.029	-0.002	18.374	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	57	PRO	0	-0.002	-0.025	23.661	0.002	0.002	0.000	0.000	0.000	0.000
43	A	58	LEU	0	0.039	0.007	25.020	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	59	HIS	0	0.023	0.042	24.619	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	60	GLN	0	0.012	-0.002	25.573	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	61	LEU	0	-0.040	-0.024	26.703	0.001	0.001	0.000	0.000	0.000	0.000
47	A	62	LEU	0	-0.064	-0.014	21.511	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	63	GLN	0	0.014	0.012	24.951	0.016	0.016	0.000	0.000	0.000	0.000
49	A	64	ASP	-1	-0.805	-0.891	24.151	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	65	GLU	-1	-0.855	-0.931	19.184	-0.057	-0.057	0.000	0.000	0.000	0.000
51	A	66	SER	0	-0.078	-0.064	19.447	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	67	SER	0	-0.053	-0.042	21.483	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	68	TYR	0	-0.064	-0.038	18.450	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	69	ILE	0	-0.006	0.007	15.198	0.009	0.009	0.000	0.000	0.000	0.000
55	A	70	PHE	0	0.002	0.004	10.949	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	71	VAL	0	0.003	0.007	12.736	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	72	SER	0	-0.050	-0.035	8.414	-0.064	-0.064	0.000	0.000	0.000	0.000
58	A	73	VAL	0	0.003	0.008	9.704	0.151	0.151	0.000	0.000	0.000	0.000
59	A	74	THR	0	0.034	0.015	8.300	-0.301	-0.301	0.000	0.000	0.000	0.000
60	A	75	GLN	0	-0.008	-0.020	6.852	0.200	0.200	0.000	0.000	0.000	0.000
61	A	76	GLU	-1	-0.839	-0.881	9.550	-0.678	-0.678	0.000	0.000	0.000	0.000
62	A	77	ALA	0	-0.040	-0.021	12.230	0.098	0.098	0.000	0.000	0.000	0.000
63	A	78	GLU	-1	-0.893	-0.933	13.699	-0.356	-0.356	0.000	0.000	0.000	0.000
64	A	79	ARG	1	0.816	0.903	12.921	0.255	0.255	0.000	0.000	0.000	0.000
65	A	80	GLU	-1	-0.797	-0.877	11.046	-0.690	-0.690	0.000	0.000	0.000	0.000
66	A	81	GLU	-1	-0.815	-0.917	12.727	-0.389	-0.389	0.000	0.000	0.000	0.000
67	A	82	PHE	0	-0.022	-0.015	8.414	0.011	0.011	0.000	0.000	0.000	0.000
68	A	83	PHE	0	0.038	-0.005	12.920	0.047	0.047	0.000	0.000	0.000	0.000
69	A	84	ASP	-1	-0.849	-0.892	14.147	-0.169	-0.169	0.000	0.000	0.000	0.000
70	A	85	GLU	-1	-0.811	-0.914	12.643	-0.259	-0.259	0.000	0.000	0.000	0.000
71	A	86	THR	0	-0.090	-0.072	12.980	0.061	0.061	0.000	0.000	0.000	0.000
72	A	87	ARG	1	0.827	0.892	9.144	0.690	0.690	0.000	0.000	0.000	0.000
73	A	88	ARG	1	0.810	0.869	7.492	-0.483	-0.483	0.000	0.000	0.000	0.000
74	A	89	LEU	0	0.045	0.023	2.618	-1.096	-0.119	0.404	-0.231	-1.150	-0.001
75	A	90	CYS	0	-0.049	-0.058	2.722	-5.975	-4.188	5.325	-3.678	-3.434	-0.013
76	A	91	ASP	-1	-0.812	-0.859	3.622	1.386	-1.882	0.002	3.608	-0.343	-0.002
77	A	92	LEU	0	-0.054	-0.020	4.562	-0.093	-0.017	-0.001	-0.003	-0.072	0.000
78	A	93	ARG	1	0.786	0.878	4.496	0.921	1.007	-0.001	-0.003	-0.081	0.000
79	A	94	LEU	0	0.022	0.017	3.819	0.184	0.502	0.005	-0.041	-0.282	0.000
80	A	95	PHE	0	-0.026	-0.008	5.154	-0.310	-0.259	-0.001	0.001	-0.050	0.000
81	A	96	GLN	0	-0.031	-0.031	6.161	0.356	0.356	0.000	0.000	0.000	0.000
82	A	97	PRO	0	-0.005	0.010	3.578	-0.734	-0.486	0.002	-0.031	-0.219	0.000
83	A	98	PHE	0	0.001	0.000	4.939	0.612	0.648	-0.001	-0.003	-0.032	0.000
84	A	99	LEU	0	0.023	0.018	6.906	-0.231	-0.231	0.000	0.000	0.000	0.000
85	A	100	LYS	1	0.819	0.917	10.092	0.440	0.440	0.000	0.000	0.000	0.000
86	A	101	VAL	0	0.017	0.010	13.826	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	102	ILE	0	-0.021	-0.009	15.861	0.026	0.026	0.000	0.000	0.000	0.000
88	A	103	GLU	-1	-0.829	-0.914	18.875	-0.128	-0.128	0.000	0.000	0.000	0.000
89	A	104	PRO	0	-0.043	-0.026	19.682	0.000	0.000	0.000	0.000	0.000	0.000
90	A	105	VAL	0	-0.030	0.010	22.136	0.008	0.008	0.000	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:16:MET)