FMO DATABASE

FMODB ID: 22ZVR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-691850.047382
FMO2-HF: Nuclear repulsion	654113.055523
FMO2-HF: Total energy	-37736.991858
FMO2-MP2: Total energy	-37845.471251

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.
-9.989	-5.995	11.944	-3.34	-12.597	-0.015

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 : 0.020 / q_NPA : 0.022

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

Sort

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	-0.001	-0.010	3.380	-1.625	0.113	0.029	-0.883	-0.885	0.001
4	A	19	ARG	1	0.829	0.878	5.672	0.013	0.013	0.000	0.000	0.000	0.000
5	A	20	ILE	0	-0.029	-0.018	2.519	-0.895	-0.997	3.401	-0.612	-2.687	-0.003
6	A	21	LEU	0	0.018	0.006	5.737	0.027	0.027	0.000	0.000	0.000	0.000
7	A	22	VAL	0	-0.005	-0.010	5.612	-0.147	-0.147	0.000	0.000	0.000	0.000
8	A	23	GLU	-1	-0.934	-0.965	8.125	-0.151	-0.151	0.000	0.000	0.000	0.000
9	A	24	CYS	0	-0.024	0.001	10.622	-0.143	-0.143	0.000	0.000	0.000	0.000
10	A	25	LEU	0	0.010	-0.009	12.818	0.053	0.053	0.000	0.000	0.000	0.000
11	A	26	LEU	0	0.038	0.017	15.723	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	27	PRO	0	-0.009	-0.001	18.325	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	28	ASN	0	-0.016	-0.025	21.113	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	29	GLY	0	-0.022	-0.014	21.942	0.013	0.013	0.000	0.000	0.000	0.000
15	A	30	MET	0	-0.053	-0.011	20.861	0.004	0.004	0.000	0.000	0.000	0.000
16	A	31	ILE	0	0.009	0.006	14.622	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	32	VAL	0	0.003	0.001	15.624	0.031	0.031	0.000	0.000	0.000	0.000
18	A	33	THR	0	-0.015	0.001	12.138	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	34	LEU	0	0.025	0.011	11.629	0.032	0.032	0.000	0.000	0.000	0.000
20	A	35	GLU	-1	-0.816	-0.864	9.250	0.379	0.379	0.000	0.000	0.000	0.000
21	A	36	CYS	0	-0.024	0.005	7.030	-0.150	-0.150	0.000	0.000	0.000	0.000
22	A	37	LEU	0	0.024	0.010	6.458	0.192	0.192	0.000	0.000	0.000	0.000
23	A	38	ARG	1	0.847	0.904	2.506	-1.160	0.439	2.401	-1.196	-2.805	0.001
24	A	39	GLU	-1	-0.846	-0.927	4.319	0.702	1.010	0.001	-0.005	-0.305	0.000
25	A	40	ALA	0	-0.030	-0.005	7.329	-0.372	-0.372	0.000	0.000	0.000	0.000
26	A	41	THR	0	0.017	0.006	7.999	0.023	0.023	0.000	0.000	0.000	0.000
27	A	42	LEU	0	0.047	0.027	7.641	0.036	0.036	0.000	0.000	0.000	0.000
28	A	43	ILE	0	0.039	0.020	10.332	0.021	0.021	0.000	0.000	0.000	0.000
29	A	44	THR	0	-0.051	-0.019	12.493	0.033	0.033	0.000	0.000	0.000	0.000
30	A	45	ILE	0	0.019	0.003	7.414	0.015	0.015	0.000	0.000	0.000	0.000
31	A	46	LYS	1	0.817	0.913	11.748	0.164	0.164	0.000	0.000	0.000	0.000
32	A	47	HIS	0	0.036	0.021	14.249	0.006	0.006	0.000	0.000	0.000	0.000
33	A	48	GLU	-1	-0.853	-0.923	13.903	0.110	0.110	0.000	0.000	0.000	0.000
34	A	49	LEU	0	-0.014	0.000	13.226	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	50	PHE	0	0.061	0.025	15.606	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	51	LYS	1	0.712	0.871	18.458	-0.070	-0.070	0.000	0.000	0.000	0.000
37	A	52	GLU	-1	-0.797	-0.888	17.054	0.047	0.047	0.000	0.000	0.000	0.000
38	A	53	ALA	0	0.023	0.002	19.432	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	54	ARG	1	0.884	0.928	20.790	0.022	0.022	0.000	0.000	0.000	0.000
40	A	55	LYS	1	0.762	0.881	20.375	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	56	TYR	0	-0.025	-0.004	18.740	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	57	PRO	0	-0.003	-0.017	23.984	0.000	0.000	0.000	0.000	0.000	0.000
43	A	58	LEU	0	0.034	0.003	25.196	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	59	HIS	0	0.023	0.044	24.909	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	60	GLN	0	0.014	-0.004	25.879	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	61	LEU	0	-0.057	-0.030	26.726	0.000	0.000	0.000	0.000	0.000	0.000
47	A	62	LEU	0	-0.054	-0.007	21.647	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	63	GLN	0	0.019	0.015	24.677	0.015	0.015	0.000	0.000	0.000	0.000
49	A	64	ASP	-1	-0.792	-0.886	23.763	-0.068	-0.068	0.000	0.000	0.000	0.000
50	A	65	GLU	-1	-0.847	-0.939	18.795	-0.056	-0.056	0.000	0.000	0.000	0.000
51	A	66	SER	0	-0.101	-0.081	19.312	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	67	SER	0	-0.053	-0.027	21.162	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	68	TYR	0	-0.041	-0.017	18.161	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	69	ILE	0	0.009	0.011	15.221	0.005	0.005	0.000	0.000	0.000	0.000
55	A	70	PHE	0	0.008	0.001	10.840	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	71	VAL	0	-0.008	-0.008	12.684	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	72	SER	0	-0.040	-0.034	8.264	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	73	VAL	0	-0.001	0.009	9.685	0.146	0.146	0.000	0.000	0.000	0.000
59	A	74	THR	0	0.059	0.036	8.397	-0.292	-0.292	0.000	0.000	0.000	0.000
60	A	75	GLN	0	-0.011	-0.021	6.809	0.039	0.039	0.000	0.000	0.000	0.000
61	A	76	GLU	-1	-0.863	-0.913	9.560	-0.733	-0.733	0.000	0.000	0.000	0.000
62	A	77	ALA	0	-0.040	-0.019	12.286	0.095	0.095	0.000	0.000	0.000	0.000
63	A	78	GLU	-1	-0.907	-0.929	13.362	-0.358	-0.358	0.000	0.000	0.000	0.000
64	A	79	ARG	1	0.906	0.950	12.888	0.265	0.265	0.000	0.000	0.000	0.000
65	A	80	GLU	-1	-0.800	-0.902	10.910	-0.788	-0.788	0.000	0.000	0.000	0.000
66	A	81	GLU	-1	-0.908	-0.961	12.582	-0.377	-0.377	0.000	0.000	0.000	0.000
67	A	82	PHE	0	-0.038	-0.026	8.284	0.002	0.002	0.000	0.000	0.000	0.000
68	A	83	PHE	0	0.060	0.008	12.917	0.045	0.045	0.000	0.000	0.000	0.000
69	A	84	ASP	-1	-0.856	-0.896	14.052	-0.194	-0.194	0.000	0.000	0.000	0.000
70	A	85	GLU	-1	-0.839	-0.936	12.452	-0.279	-0.279	0.000	0.000	0.000	0.000
71	A	86	THR	0	-0.077	-0.058	12.758	0.062	0.062	0.000	0.000	0.000	0.000
72	A	87	ARG	1	0.850	0.920	9.217	0.768	0.768	0.000	0.000	0.000	0.000
73	A	88	ARG	1	0.824	0.873	7.593	-0.304	-0.304	0.000	0.000	0.000	0.000
74	A	89	LEU	0	0.030	0.013	2.677	-1.425	-0.322	0.579	-0.293	-1.389	-0.001
75	A	90	CYS	0	-0.035	-0.053	2.696	-5.685	-4.245	5.530	-3.675	-3.294	-0.011
76	A	91	ASP	-1	-0.828	-0.862	3.687	0.997	-2.077	-0.024	3.440	-0.341	-0.002
77	A	92	LEU	0	-0.048	-0.017	4.274	-0.068	0.039	-0.001	-0.006	-0.099	0.000
78	A	93	ARG	1	0.789	0.882	4.530	1.255	1.332	-0.001	-0.003	-0.073	0.000
79	A	94	LEU	0	0.016	0.016	3.486	0.086	0.587	0.031	-0.086	-0.447	0.000
80	A	95	PHE	0	-0.023	-0.005	4.958	-0.360	-0.294	-0.001	0.000	-0.065	0.000
81	A	96	GLN	0	-0.023	-0.026	6.348	0.367	0.367	0.000	0.000	0.000	0.000
82	A	97	PRO	0	-0.006	0.008	3.795	-0.653	-0.452	0.000	-0.020	-0.180	0.000
83	A	98	PHE	0	0.008	0.004	5.161	0.546	0.576	-0.001	-0.001	-0.027	0.000
84	A	99	LEU	0	0.013	0.016	6.775	-0.278	-0.278	0.000	0.000	0.000	0.000
85	A	100	LYS	1	0.932	0.974	10.100	0.438	0.438	0.000	0.000	0.000	0.000
86	A	101	VAL	0	-0.001	0.004	13.753	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	102	ILE	0	-0.061	-0.037	15.895	0.028	0.028	0.000	0.000	0.000	0.000
88	A	103	GLU	-1	-0.891	-0.941	18.801	-0.134	-0.134	0.000	0.000	0.000	0.000
89	A	104	PRO	0	-0.003	-0.011	19.351	0.001	0.001	0.000	0.000	0.000	0.000
90	A	105	VAL	0	-0.042	0.000	21.719	0.007	0.007	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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