FMO DATABASE

FMODB ID: 14YLZ

Calculation Name: 2E6X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E6X

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIT3

Base Structure: X-ray

Registration Date: 2023-03-13

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	69
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-414467.097064
FMO2-HF: Nuclear repulsion	385821.868677
FMO2-HF: Total energy	-28645.228387
FMO2-MP2: Total energy	-28728.227987

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-0.574	4.095	2.825	-2.197	-5.297	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.017

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	3	LYS	1	0.854	0.900	2.223	-0.115	2.165	1.305	-1.146	-2.438	-0.002
4	A	4	ASP	-1	-0.849	-0.907	2.290	-4.515	-2.621	1.515	-0.951	-2.458	-0.005
5	A	5	LEU	0	0.029	0.019	3.826	1.241	1.736	0.005	-0.100	-0.401	0.000
6	A	6	LEU	0	0.009	0.004	5.812	0.757	0.757	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.800	-0.879	6.997	-1.796	-1.796	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.735	0.851	6.317	3.234	3.234	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.036	-0.007	10.195	0.253	0.253	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.006	-0.001	11.993	0.150	0.150	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.042	-0.009	11.384	0.050	0.050	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.019	-0.021	10.020	-0.263	-0.263	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.001	-0.002	8.055	0.130	0.130	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.058	-0.014	10.735	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	15	TRP	0	0.057	0.015	8.265	0.104	0.104	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.767	0.849	12.956	0.233	0.233	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.011	-0.003	13.923	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.043	0.027	17.206	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.876	0.947	20.433	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.027	0.029	23.347	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.939	-0.989	25.585	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.946	-0.972	28.869	0.036	0.036	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.901	-0.950	25.980	0.079	0.079	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.817	-0.885	27.229	0.102	0.102	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.011	0.002	22.188	0.016	0.016	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.025	-0.007	16.463	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.021	0.012	19.306	0.015	0.015	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.029	-0.031	13.064	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.833	0.907	16.127	0.039	0.039	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.013	-0.006	11.367	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.076	0.043	13.936	0.048	0.048	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.037	0.023	13.617	-0.087	-0.087	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.017	0.009	14.350	0.044	0.044	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.015	0.013	15.875	0.027	0.027	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.028	0.027	18.068	0.032	0.032	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.031	-0.036	18.040	0.022	0.022	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.000	-0.009	19.604	0.019	0.019	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.899	0.943	22.039	0.139	0.139	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.022	-0.021	16.065	0.022	0.022	0.000	0.000	0.000	0.000
40	A	40	ARG	0	0.017	0.038	18.819	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.878	-0.912	24.868	-0.097	-0.097	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.007	0.007	22.303	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.018	-0.001	26.107	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.845	0.936	25.437	0.054	0.054	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.027	0.015	20.699	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.023	0.003	24.463	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.004	-0.007	22.300	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.012	0.004	20.079	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.003	-0.003	21.686	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.848	-0.938	17.462	0.203	0.203	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.040	0.018	19.535	0.016	0.016	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.864	-0.932	21.971	0.094	0.094	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.023	0.013	16.129	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.895	0.956	17.903	-0.232	-0.232	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.708	0.814	18.866	-0.098	-0.098	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.018	-0.006	20.500	0.012	0.012	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.012	-0.004	15.220	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.035	-0.017	18.368	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.860	-0.915	20.584	0.147	0.147	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.000	0.006	20.309	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.786	0.903	21.369	-0.138	-0.138	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.005	-0.013	16.117	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.880	0.931	19.518	-0.045	-0.045	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.007	0.002	14.476	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.808	-0.881	17.145	0.013	0.013	0.000	0.000	0.000	0.000
66	A	66	TRP	0	-0.010	-0.016	13.207	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.076	-0.032	17.494	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.833	-0.910	18.656	-0.124	-0.124	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.953	-0.984	19.617	-0.185	-0.185	0.000	0.000	0.000	0.000

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