FMO DATABASE

FMODB ID: M35JZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-330941.329171
FMO2-HF: Nuclear repulsion	304443.020267
FMO2-HF: Total energy	-26498.308904
FMO2-MP2: Total energy	-26575.32783

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.
-2.769	0.754	0.729	-1.641	-2.613	-0.005

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 : -0.001 / q_NPA : -0.014

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	-0.883	-0.939	2.464	-0.948	1.512	0.571	-1.227	-1.805	-0.001
4	A	14	SER	0	-0.059	-0.024	3.054	-1.869	-0.872	0.159	-0.407	-0.750	-0.004
5	A	15	LEU	0	-0.063	-0.028	4.735	-0.118	-0.052	-0.001	-0.007	-0.058	0.000
6	A	16	ALA	0	0.000	0.003	7.571	0.193	0.193	0.000	0.000	0.000	0.000
7	A	17	LEU	0	-0.027	-0.015	10.675	0.017	0.017	0.000	0.000	0.000	0.000
8	A	18	ASP	-1	-0.893	-0.935	13.828	-0.130	-0.130	0.000	0.000	0.000	0.000
9	A	19	LEU	0	-0.075	-0.050	15.813	0.023	0.023	0.000	0.000	0.000	0.000
10	A	20	THR	0	-0.021	-0.008	19.434	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	21	LEU	0	0.027	0.010	23.219	0.010	0.010	0.000	0.000	0.000	0.000
12	A	22	ARG	1	0.978	0.997	25.737	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	23	CYS	0	-0.003	-0.011	28.294	0.004	0.004	0.000	0.000	0.000	0.000
14	A	24	GLY	0	0.030	0.009	31.373	0.000	0.000	0.000	0.000	0.000	0.000
15	A	25	GLU	-1	-0.971	-0.980	32.262	0.024	0.024	0.000	0.000	0.000	0.000
16	A	26	LEU	0	0.023	0.008	34.919	0.001	0.001	0.000	0.000	0.000	0.000
17	A	27	ARG	1	0.885	0.947	37.566	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	28	LEU	0	0.073	0.039	40.047	0.000	0.000	0.000	0.000	0.000	0.000
19	A	29	THR	0	-0.070	-0.051	41.743	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	30	LEU	0	0.066	0.021	41.735	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	31	ALA	0	-0.052	-0.037	43.801	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.800	-0.895	45.485	0.000	0.000	0.000	0.000	0.000	0.000
23	A	33	LEU	0	0.017	0.018	39.344	0.000	0.000	0.000	0.000	0.000	0.000
24	A	34	ARG	1	0.899	0.930	43.610	0.009	0.009	0.000	0.000	0.000	0.000
25	A	35	ARG	1	0.903	0.957	45.683	0.004	0.004	0.000	0.000	0.000	0.000
26	A	36	LEU	0	-0.002	0.031	42.352	0.001	0.001	0.000	0.000	0.000	0.000
27	A	37	ASP	-1	-0.865	-0.917	46.374	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	38	ALA	0	-0.005	-0.006	45.352	0.001	0.001	0.000	0.000	0.000	0.000
29	A	39	GLY	0	-0.014	-0.005	45.794	0.000	0.000	0.000	0.000	0.000	0.000
30	A	40	THR	0	-0.078	-0.050	46.752	0.001	0.001	0.000	0.000	0.000	0.000
31	A	41	ILE	0	0.002	-0.002	44.178	0.000	0.000	0.000	0.000	0.000	0.000
32	A	42	LEU	0	-0.012	-0.007	41.006	0.000	0.000	0.000	0.000	0.000	0.000
33	A	43	GLU	-1	-0.956	-0.973	42.540	0.010	0.010	0.000	0.000	0.000	0.000
34	A	44	VAL	0	-0.025	-0.012	36.865	0.000	0.000	0.000	0.000	0.000	0.000
35	A	45	THR	0	0.009	0.003	39.661	0.002	0.002	0.000	0.000	0.000	0.000
36	A	46	GLY	0	0.002	-0.001	38.009	0.000	0.000	0.000	0.000	0.000	0.000
37	A	47	ILE	0	-0.035	-0.015	32.178	0.004	0.004	0.000	0.000	0.000	0.000
38	A	48	SER	0	0.007	0.009	35.434	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	49	PRO	0	0.023	-0.009	35.377	0.001	0.001	0.000	0.000	0.000	0.000
40	A	50	GLY	0	0.041	0.032	34.079	0.001	0.001	0.000	0.000	0.000	0.000
41	A	51	HIS	1	0.826	0.908	29.338	-0.041	-0.041	0.000	0.000	0.000	0.000
42	A	52	ALA	0	-0.019	-0.025	27.800	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	53	THR	0	-0.056	-0.041	25.120	0.005	0.005	0.000	0.000	0.000	0.000
44	A	54	LEU	0	-0.004	-0.001	19.026	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	55	CYS	0	-0.034	-0.018	21.871	0.017	0.017	0.000	0.000	0.000	0.000
46	A	56	HIS	0	0.040	0.028	16.585	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	57	GLY	0	0.003	0.003	19.724	0.008	0.008	0.000	0.000	0.000	0.000
48	A	58	GLU	-1	-0.917	-0.967	22.558	0.030	0.030	0.000	0.000	0.000	0.000
49	A	59	GLN	0	-0.035	-0.012	19.599	0.024	0.024	0.000	0.000	0.000	0.000
50	A	60	VAL	0	-0.021	-0.011	21.788	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	61	VAL	0	0.000	-0.003	17.271	0.015	0.015	0.000	0.000	0.000	0.000
52	A	62	ALA	0	-0.033	-0.021	19.926	0.018	0.018	0.000	0.000	0.000	0.000
53	A	63	GLU	-1	-0.828	-0.896	21.940	0.047	0.047	0.000	0.000	0.000	0.000
54	A	64	GLY	0	0.011	-0.016	24.999	0.006	0.006	0.000	0.000	0.000	0.000
55	A	65	GLU	-1	-0.842	-0.891	26.777	0.031	0.031	0.000	0.000	0.000	0.000
56	A	66	LEU	0	-0.029	-0.016	28.655	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	67	VAL	0	-0.027	-0.016	28.424	0.001	0.001	0.000	0.000	0.000	0.000
58	A	68	ASP	-1	-0.868	-0.940	30.650	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	69	VAL	0	-0.015	-0.011	27.465	0.003	0.003	0.000	0.000	0.000	0.000
60	A	70	GLU	-1	-0.935	-0.973	30.391	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	71	GLY	0	-0.002	0.008	33.218	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	72	ARG	1	0.836	0.919	26.838	0.014	0.014	0.000	0.000	0.000	0.000
63	A	73	LEU	0	0.003	0.009	28.485	0.004	0.004	0.000	0.000	0.000	0.000
64	A	74	GLY	0	0.012	0.012	26.036	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	75	LEU	0	-0.008	0.006	22.755	0.001	0.001	0.000	0.000	0.000	0.000
66	A	76	GLN	0	-0.021	-0.008	24.298	0.001	0.001	0.000	0.000	0.000	0.000
67	A	77	ILE	0	0.000	-0.014	20.750	0.000	0.000	0.000	0.000	0.000	0.000
68	A	78	THR	0	-0.026	-0.013	24.150	0.003	0.003	0.000	0.000	0.000	0.000
69	A	79	ARG	1	0.926	0.958	24.842	-0.082	-0.082	0.000	0.000	0.000	0.000
70	A	80	LEU	0	0.021	0.030	17.084	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	81	VAL	0	-0.039	-0.017	19.648	0.005	0.005	0.000	0.000	0.000	0.000

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