FMO DATABASE

FMODB ID: V21G1

Calculation Name: 2E6X-A-Xray310

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: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	69
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-412810.443975
FMO2-HF: Nuclear repulsion	384166.582673
FMO2-HF: Total energy	-28643.861302
FMO2-MP2: Total energy	-28726.868923

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.
-2.55	1.863	0.93	-1.755	-3.589	-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 : -0.004 / q_NPA : -0.025

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	0.953	0.970	2.637	-0.382	2.029	0.185	-0.981	-1.616	-0.003
4	A	4	ASP	-1	-0.875	-0.937	2.385	-6.342	-4.752	0.745	-0.669	-1.666	-0.004
5	A	5	LEU	0	0.022	0.011	3.995	1.420	1.832	0.000	-0.105	-0.307	0.000
6	A	6	LEU	0	-0.015	-0.016	5.474	1.071	1.071	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.871	-0.927	7.460	-1.444	-1.444	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.806	0.911	7.383	2.632	2.632	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.044	-0.016	9.883	0.279	0.279	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.036	-0.010	12.370	0.181	0.181	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.037	-0.012	11.924	0.026	0.026	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.002	-0.008	10.859	-0.199	-0.199	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.000	0.004	8.899	0.102	0.102	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.067	-0.019	12.059	0.049	0.049	0.000	0.000	0.000	0.000
15	A	15	TRP	0	0.057	0.019	9.520	0.091	0.091	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.801	0.864	14.549	0.057	0.057	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.006	0.000	16.287	0.017	0.017	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.041	0.025	19.244	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.879	0.949	22.675	-0.078	-0.078	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.056	0.046	25.373	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.942	-1.001	27.452	0.035	0.035	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.977	-0.977	30.971	0.037	0.037	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.937	-0.961	27.982	0.057	0.057	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.885	-0.940	28.765	0.111	0.111	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.010	-0.008	23.962	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.030	-0.009	18.040	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.020	0.010	21.284	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.018	-0.020	14.711	0.014	0.014	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.844	0.929	17.964	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.009	-0.022	12.479	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.089	0.054	15.146	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.054	0.036	14.104	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.023	-0.004	15.351	0.061	0.061	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.008	0.017	16.890	0.032	0.032	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.072	0.044	19.293	0.027	0.027	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.065	-0.072	19.346	0.032	0.032	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.063	-0.040	21.027	0.024	0.024	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.959	0.991	23.530	0.128	0.128	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.005	-0.007	17.382	0.024	0.024	0.000	0.000	0.000	0.000
40	A	40	ARG	0	-0.013	0.020	21.574	0.022	0.022	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.920	-0.961	26.277	-0.070	-0.070	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.014	0.013	23.491	0.008	0.008	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.013	0.003	27.501	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.924	0.962	27.216	0.012	0.012	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.013	0.028	22.458	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.007	-0.002	26.301	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.029	-0.010	24.693	0.013	0.013	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.018	0.002	22.397	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.006	-0.009	23.727	0.015	0.015	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.845	-0.937	19.002	0.306	0.306	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.030	0.009	20.823	0.013	0.013	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.913	-0.965	23.136	0.121	0.121	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.015	0.008	17.551	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.957	0.989	18.734	-0.256	-0.256	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.799	0.895	19.759	-0.130	-0.130	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.016	0.014	22.063	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.003	-0.001	15.622	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.072	-0.039	18.665	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.911	-0.956	20.279	0.130	0.130	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.007	-0.002	20.607	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.859	0.948	21.685	-0.127	-0.127	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.004	-0.005	17.521	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.947	0.988	20.828	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.019	-0.012	15.165	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.906	-0.974	18.345	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.030	0.011	14.042	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.068	-0.035	18.906	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.938	-0.971	20.034	-0.167	-0.167	0.000	0.000	0.000	0.000
69	A	69	GLU	-2	-1.861	-1.932	20.441	-0.374	-0.374	0.000	0.000	0.000	0.000

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