FMO DATABASE

FMODB ID: 7G95K

Calculation Name: 1O9Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O9Y

Chain ID: A

ChEMBL ID:

UniProt ID: O85094

Base Structure: X-ray

Registration Date: 2023-06-20

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	71
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-331518.633557
FMO2-HF: Nuclear repulsion	305020.021376
FMO2-HF: Total energy	-26498.612181
FMO2-MP2: Total energy	-26575.671326

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:11:DAL)

Summations of interaction energy for fragment #1(A:11:DAL)

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.
-2.274	2.151	0.836	-2.228	-3.034	-0.011

Interaction energy analysis for fragmet #1(A:11:DAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.003

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	13	ASP	-1	-0.887	-0.941	2.660	-2.731	0.512	0.773	-1.824	-2.193	-0.009
4	A	14	SER	0	-0.069	-0.051	2.936	0.177	1.282	0.064	-0.398	-0.772	-0.002
5	A	15	LEU	0	-0.075	-0.029	5.020	0.256	0.333	-0.001	-0.006	-0.069	0.000
6	A	16	ALA	0	-0.005	0.000	7.980	0.132	0.132	0.000	0.000	0.000	0.000
7	A	17	LEU	0	-0.018	-0.009	11.080	0.062	0.062	0.000	0.000	0.000	0.000
8	A	18	ASP	-1	-0.893	-0.935	14.042	-0.188	-0.188	0.000	0.000	0.000	0.000
9	A	19	LEU	0	-0.069	-0.042	16.010	0.027	0.027	0.000	0.000	0.000	0.000
10	A	20	THR	0	-0.013	-0.007	19.558	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	21	LEU	0	0.030	0.011	23.332	0.006	0.006	0.000	0.000	0.000	0.000
12	A	22	ARG	1	0.842	0.904	25.839	0.008	0.008	0.000	0.000	0.000	0.000
13	A	23	CYS	0	0.014	-0.005	28.482	0.002	0.002	0.000	0.000	0.000	0.000
14	A	24	GLY	0	0.030	0.013	31.523	0.001	0.001	0.000	0.000	0.000	0.000
15	A	25	GLU	-1	-0.872	-0.912	32.031	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	26	LEU	0	0.035	0.014	35.137	0.001	0.001	0.000	0.000	0.000	0.000
17	A	27	ARG	1	0.886	0.946	37.823	0.005	0.005	0.000	0.000	0.000	0.000
18	A	28	LEU	0	0.073	0.042	40.283	0.000	0.000	0.000	0.000	0.000	0.000
19	A	29	THR	0	-0.073	-0.074	41.986	0.000	0.000	0.000	0.000	0.000	0.000
20	A	30	LEU	0	0.069	0.018	41.654	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	31	ALA	0	-0.055	-0.036	43.958	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.785	-0.866	45.741	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	33	LEU	0	0.011	0.014	39.599	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	34	ARG	1	0.897	0.927	43.909	0.012	0.012	0.000	0.000	0.000	0.000
25	A	35	ARG	1	0.904	0.960	46.075	0.011	0.011	0.000	0.000	0.000	0.000
26	A	36	LEU	0	-0.008	0.028	42.622	0.001	0.001	0.000	0.000	0.000	0.000
27	A	37	ASP	-1	-0.855	-0.913	46.654	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	38	ALA	0	-0.020	-0.019	45.614	0.000	0.000	0.000	0.000	0.000	0.000
29	A	39	GLY	0	-0.010	-0.004	46.001	0.001	0.001	0.000	0.000	0.000	0.000
30	A	40	THR	0	-0.078	-0.044	47.013	0.001	0.001	0.000	0.000	0.000	0.000
31	A	41	ILE	0	0.000	-0.002	44.284	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	42	LEU	0	-0.015	-0.005	41.274	0.001	0.001	0.000	0.000	0.000	0.000
33	A	43	GLU	-1	-0.949	-0.971	42.677	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	44	VAL	0	-0.026	-0.014	37.063	0.000	0.000	0.000	0.000	0.000	0.000
35	A	45	THR	0	0.002	0.001	39.866	0.000	0.000	0.000	0.000	0.000	0.000
36	A	46	GLY	0	-0.002	-0.002	38.090	0.000	0.000	0.000	0.000	0.000	0.000
37	A	47	ILE	0	-0.034	-0.015	32.220	0.001	0.001	0.000	0.000	0.000	0.000
38	A	48	SER	0	0.013	0.015	35.561	0.000	0.000	0.000	0.000	0.000	0.000
39	A	49	PRO	0	0.027	-0.007	35.516	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	50	GLY	0	0.037	0.029	34.095	0.000	0.000	0.000	0.000	0.000	0.000
41	A	51	HIS	1	0.794	0.882	29.165	0.008	0.008	0.000	0.000	0.000	0.000
42	A	52	ALA	0	-0.022	-0.027	27.897	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	53	THR	0	-0.038	-0.020	25.197	0.002	0.002	0.000	0.000	0.000	0.000
44	A	54	LEU	0	-0.007	0.002	19.590	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	55	CYS	0	-0.040	-0.016	22.042	0.015	0.015	0.000	0.000	0.000	0.000
46	A	56	HIS	0	0.036	0.019	17.077	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	57	GLY	0	0.013	0.009	19.968	0.015	0.015	0.000	0.000	0.000	0.000
48	A	58	GLU	-1	-0.889	-0.946	22.827	0.006	0.006	0.000	0.000	0.000	0.000
49	A	59	GLN	0	-0.067	-0.034	20.418	0.021	0.021	0.000	0.000	0.000	0.000
50	A	60	VAL	0	-0.025	-0.013	21.870	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	61	VAL	0	0.008	-0.002	17.306	0.012	0.012	0.000	0.000	0.000	0.000
52	A	62	ALA	0	-0.031	-0.022	19.888	0.007	0.007	0.000	0.000	0.000	0.000
53	A	63	GLU	-1	-0.783	-0.855	21.940	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	64	GLY	0	0.032	-0.001	25.041	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	65	GLU	-1	-0.806	-0.879	26.876	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	66	LEU	0	-0.036	-0.018	28.543	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	67	VAL	0	-0.030	-0.018	28.253	0.004	0.004	0.000	0.000	0.000	0.000
58	A	68	ASP	-1	-0.853	-0.926	30.470	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	69	VAL	0	-0.032	-0.019	27.254	0.001	0.001	0.000	0.000	0.000	0.000
60	A	70	GLU	-1	-0.885	-0.949	29.505	-0.068	-0.068	0.000	0.000	0.000	0.000
61	A	71	GLY	0	-0.008	0.001	32.981	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	72	ARG	1	0.790	0.896	26.913	0.071	0.071	0.000	0.000	0.000	0.000
63	A	73	LEU	0	0.007	0.008	28.341	0.003	0.003	0.000	0.000	0.000	0.000
64	A	74	GLY	0	0.016	0.013	25.845	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	75	LEU	0	-0.014	0.000	22.853	0.006	0.006	0.000	0.000	0.000	0.000
66	A	76	GLN	0	-0.017	-0.007	24.209	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	77	ILE	0	-0.004	-0.014	20.706	0.005	0.005	0.000	0.000	0.000	0.000
68	A	78	THR	0	-0.039	-0.021	24.195	0.003	0.003	0.000	0.000	0.000	0.000
69	A	79	ARG	1	0.859	0.913	24.686	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	80	LEU	0	0.013	0.023	16.862	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	81	VAL	0	-0.035	-0.013	19.547	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:DAL)