FMO DATABASE

FMODB ID: Q17ZY

Calculation Name: 1O9Y-A-Xray319

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	73
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-334245.595798
FMO2-HF: Nuclear repulsion	307576.341045
FMO2-HF: Total energy	-26669.254753
FMO2-MP2: Total energy	-26746.816618

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:10:ACE )

Summations of interaction energy for fragment #1(A:10:ACE )

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.
2.025	4.128	0.125	-0.949	-1.279	-0.002

Interaction energy analysis for fragmet #1(A:10:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.005

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	12	LEU	0	0.026	0.006	3.732	0.228	1.739	-0.004	-0.755	-0.752	-0.002
4	A	13	ASP	-1	-0.905	-0.952	3.129	1.781	2.348	0.129	-0.188	-0.508	0.000
5	A	14	SER	0	-0.054	-0.019	5.102	-0.079	-0.054	0.000	-0.006	-0.019	0.000
6	A	15	LEU	0	-0.058	-0.025	7.254	0.012	0.012	0.000	0.000	0.000	0.000
7	A	16	ALA	0	0.001	0.003	9.995	0.091	0.091	0.000	0.000	0.000	0.000
8	A	17	LEU	0	-0.028	-0.016	12.813	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.892	-0.934	15.661	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	19	LEU	0	-0.075	-0.050	16.982	0.008	0.008	0.000	0.000	0.000	0.000
11	A	20	THR	0	-0.022	-0.009	20.922	0.000	0.000	0.000	0.000	0.000	0.000
12	A	21	LEU	0	0.028	0.010	24.619	0.007	0.007	0.000	0.000	0.000	0.000
13	A	22	ARG	1	0.978	0.997	26.948	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	23	CYS	0	-0.004	-0.010	29.319	0.004	0.004	0.000	0.000	0.000	0.000
15	A	24	GLY	0	0.033	0.010	32.337	0.000	0.000	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.975	-0.982	32.815	0.010	0.010	0.000	0.000	0.000	0.000
17	A	26	LEU	0	0.023	0.008	35.774	0.001	0.001	0.000	0.000	0.000	0.000
18	A	27	ARG	1	0.886	0.948	38.566	0.003	0.003	0.000	0.000	0.000	0.000
19	A	28	LEU	0	0.073	0.039	40.999	0.000	0.000	0.000	0.000	0.000	0.000
20	A	29	THR	0	-0.073	-0.053	42.907	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	30	LEU	0	0.067	0.021	43.419	0.000	0.000	0.000	0.000	0.000	0.000
22	A	31	ALA	0	-0.052	-0.036	45.256	0.000	0.000	0.000	0.000	0.000	0.000
23	A	32	GLU	-1	-0.800	-0.895	46.769	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	33	LEU	0	0.018	0.019	41.153	0.000	0.000	0.000	0.000	0.000	0.000
25	A	34	ARG	1	0.898	0.931	45.228	0.010	0.010	0.000	0.000	0.000	0.000
26	A	35	ARG	1	0.902	0.956	47.580	0.004	0.004	0.000	0.000	0.000	0.000
27	A	36	LEU	0	-0.002	0.031	43.923	0.001	0.001	0.000	0.000	0.000	0.000
28	A	37	ASP	-1	-0.864	-0.918	48.164	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	38	ALA	0	-0.006	-0.006	47.338	0.001	0.001	0.000	0.000	0.000	0.000
30	A	39	GLY	0	-0.014	-0.004	47.642	0.000	0.000	0.000	0.000	0.000	0.000
31	A	40	THR	0	-0.079	-0.050	48.392	0.001	0.001	0.000	0.000	0.000	0.000
32	A	41	ILE	0	0.003	-0.002	45.435	0.000	0.000	0.000	0.000	0.000	0.000
33	A	42	LEU	0	-0.012	-0.007	42.323	0.000	0.000	0.000	0.000	0.000	0.000
34	A	43	GLU	-1	-0.957	-0.973	43.693	0.010	0.010	0.000	0.000	0.000	0.000
35	A	44	VAL	0	-0.025	-0.012	37.835	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	45	THR	0	0.009	0.003	40.423	0.002	0.002	0.000	0.000	0.000	0.000
37	A	46	GLY	0	0.004	0.000	38.437	0.000	0.000	0.000	0.000	0.000	0.000
38	A	47	ILE	0	-0.035	-0.016	32.824	0.002	0.002	0.000	0.000	0.000	0.000
39	A	48	SER	0	0.006	0.008	35.779	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	49	PRO	0	0.024	-0.008	35.945	0.001	0.001	0.000	0.000	0.000	0.000
41	A	50	GLY	0	0.041	0.032	34.877	0.001	0.001	0.000	0.000	0.000	0.000
42	A	51	HIS	1	0.826	0.908	29.558	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	52	ALA	0	-0.020	-0.026	28.740	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	53	THR	0	-0.054	-0.041	25.622	0.005	0.005	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.006	-0.001	19.833	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	55	CYS	0	-0.032	-0.017	22.584	0.007	0.007	0.000	0.000	0.000	0.000
47	A	56	HIS	0	0.039	0.027	18.057	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	57	GLY	0	0.005	0.005	20.751	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	58	GLU	-1	-0.917	-0.967	23.681	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	59	GLN	0	-0.035	-0.011	19.899	0.015	0.015	0.000	0.000	0.000	0.000
51	A	60	VAL	0	-0.013	-0.007	22.346	0.000	0.000	0.000	0.000	0.000	0.000
52	A	61	VAL	0	0.004	-0.008	17.746	0.007	0.007	0.000	0.000	0.000	0.000
53	A	62	ALA	0	-0.029	-0.020	19.949	0.019	0.019	0.000	0.000	0.000	0.000
54	A	63	GLU	-1	-0.824	-0.895	22.115	0.034	0.034	0.000	0.000	0.000	0.000
55	A	64	GLY	0	0.015	-0.014	25.209	0.009	0.009	0.000	0.000	0.000	0.000
56	A	65	GLU	-1	-0.844	-0.892	27.216	0.034	0.034	0.000	0.000	0.000	0.000
57	A	66	LEU	0	-0.033	-0.016	29.198	0.002	0.002	0.000	0.000	0.000	0.000
58	A	67	VAL	0	-0.024	-0.016	28.886	0.000	0.000	0.000	0.000	0.000	0.000
59	A	68	ASP	-1	-0.869	-0.940	31.318	0.019	0.019	0.000	0.000	0.000	0.000
60	A	69	VAL	0	-0.014	-0.011	27.932	0.004	0.004	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.937	-0.973	30.917	0.027	0.027	0.000	0.000	0.000	0.000
62	A	71	GLY	0	-0.001	0.008	33.882	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	72	ARG	1	0.836	0.919	27.717	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	73	LEU	0	0.003	0.009	29.488	0.003	0.003	0.000	0.000	0.000	0.000
65	A	74	GLY	0	0.013	0.012	26.814	0.000	0.000	0.000	0.000	0.000	0.000
66	A	75	LEU	0	-0.010	0.005	23.496	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	76	GLN	0	-0.019	-0.007	24.766	0.003	0.003	0.000	0.000	0.000	0.000
68	A	77	ILE	0	-0.004	-0.014	20.975	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	78	THR	0	-0.025	-0.013	24.313	0.003	0.003	0.000	0.000	0.000	0.000
70	A	79	ARG	1	0.927	0.958	24.419	-0.064	-0.064	0.000	0.000	0.000	0.000
71	A	80	LEU	0	0.015	0.023	16.473	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	81	VAL	0	-0.074	-0.039	20.581	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	82	NME	0	0.013	0.022	17.844	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ACE )