FMO DATABASE

FMODB ID: YY1G2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-413174.127608
FMO2-HF: Nuclear repulsion	384529.522682
FMO2-HF: Total energy	-28644.604926
FMO2-MP2: Total energy	-28727.610291

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.
-3.208	1.474	5.775	-3.631	-6.824	-0.029

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 : -0.032 / q_NPA : -0.023

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	0.957	0.967	1.870	-1.772	1.073	2.548	-2.120	-3.273	-0.016
4	A	4	ASP	-1	-0.863	-0.936	1.973	-5.957	-4.602	3.217	-1.443	-3.128	-0.013
5	A	5	LEU	0	0.021	0.012	3.676	1.322	1.804	0.010	-0.068	-0.423	0.000
6	A	6	LEU	0	-0.018	-0.018	5.870	1.022	1.022	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.875	-0.930	6.535	-1.178	-1.178	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.814	0.914	7.062	2.698	2.698	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.045	-0.015	10.066	0.262	0.262	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.034	-0.009	11.671	0.180	0.180	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.044	-0.016	11.162	0.034	0.034	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.008	-0.002	10.042	-0.169	-0.169	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.005	0.001	7.747	0.094	0.094	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.070	-0.020	10.943	0.049	0.049	0.000	0.000	0.000	0.000
15	A	15	TRP	0	0.063	0.021	8.221	0.064	0.064	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.801	0.863	13.228	0.083	0.083	0.000	0.000	0.000	0.000
17	A	17	MET	0	0.001	0.000	14.530	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.042	0.027	17.419	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.883	0.951	20.733	-0.071	-0.071	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.052	0.043	23.508	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.941	-1.002	25.692	0.031	0.031	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.975	-0.977	29.103	0.035	0.035	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.936	-0.959	26.697	0.056	0.056	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.883	-0.939	27.387	0.104	0.104	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.008	-0.007	22.662	0.011	0.011	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.028	-0.007	16.422	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.018	0.009	19.774	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.016	-0.018	13.060	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.843	0.928	16.404	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.003	-0.019	11.226	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.078	0.049	13.903	0.020	0.020	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.047	0.034	13.186	-0.050	-0.050	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.037	0.005	14.376	0.060	0.060	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.012	0.015	15.882	0.039	0.039	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.045	0.026	18.231	0.027	0.027	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.040	-0.056	18.272	0.029	0.029	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.059	-0.037	19.869	0.022	0.022	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.973	0.996	22.316	0.126	0.126	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.000	-0.003	16.113	0.021	0.021	0.000	0.000	0.000	0.000
40	A	40	ARG	0	-0.005	0.025	20.378	0.019	0.019	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.918	-0.960	24.993	-0.072	-0.072	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.016	0.012	22.181	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.019	0.007	26.185	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.925	0.962	25.765	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.014	0.027	20.773	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.010	0.001	24.566	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.030	-0.011	22.723	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.021	0.001	20.404	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.002	-0.006	21.926	0.011	0.011	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.846	-0.936	17.662	0.269	0.269	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.034	0.010	19.615	0.011	0.011	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.914	-0.965	22.133	0.112	0.112	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.012	0.006	15.759	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.958	0.989	17.981	-0.249	-0.249	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.800	0.896	18.995	-0.120	-0.120	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.017	0.014	20.775	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.004	-0.003	15.002	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.070	-0.039	18.349	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.910	-0.956	20.164	0.138	0.138	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.005	-0.002	20.224	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.860	0.949	21.287	-0.128	-0.128	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.004	-0.004	16.430	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.948	0.989	19.727	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.014	-0.011	14.164	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.905	-0.972	17.223	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.032	0.013	12.949	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.051	-0.024	17.690	0.017	0.017	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.914	-0.957	18.877	-0.164	-0.164	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.973	-0.993	19.459	-0.191	-0.191	0.000	0.000	0.000	0.000

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