FMO DATABASE

FMODB ID: G6R31

Calculation Name: 3LE5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LE5

Chain ID: A

ChEMBL ID:

UniProt ID: Q8R910

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-514168.001035
FMO2-HF: Nuclear repulsion	480819.874358
FMO2-HF: Total energy	-33348.126676
FMO2-MP2: Total energy	-33444.802617

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.
-9.328	-4.845	2.755	-2.995	-4.244	-0.009

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 : 0.036 / q_NPA : 0.024

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	GLU	-1	-0.889	-0.944	2.105	-10.130	-5.765	2.755	-2.956	-4.165	-0.009
4	A	4	VAL	0	-0.025	-0.029	4.190	0.249	0.367	0.000	-0.039	-0.079	0.000
5	A	5	THR	0	0.032	0.032	7.685	0.203	0.203	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.019	-0.013	9.947	0.040	0.040	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.803	-0.884	13.162	-0.339	-0.339	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.015	-0.009	15.342	0.007	0.007	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.864	0.909	18.587	0.412	0.412	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.040	-0.017	21.804	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	LYS	1	1.032	0.998	24.058	0.107	0.107	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.005	0.008	26.295	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.047	0.033	22.118	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.001	-0.001	16.983	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.048	-0.020	21.559	0.037	0.037	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.059	0.013	24.430	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.988	0.985	26.285	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.081	0.078	28.059	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.013	0.001	28.328	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.003	-0.023	26.584	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.010	-0.012	28.330	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.032	0.018	31.251	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.034	0.028	28.212	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.039	-0.006	26.508	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.016	-0.010	30.759	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.038	0.020	33.694	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.036	-0.049	30.762	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.834	0.940	32.889	-0.067	-0.067	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.024	0.030	34.880	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.039	-0.016	36.719	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.012	-0.017	39.031	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.039	-0.003	38.072	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.033	0.009	37.413	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	TRP	0	-0.089	-0.054	37.617	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.017	-0.017	36.505	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.817	-0.919	38.289	0.024	0.024	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.860	0.936	37.289	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.937	-0.970	40.668	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.009	-0.002	42.976	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.927	0.984	35.071	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.954	0.996	39.194	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.022	-0.003	33.761	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.048	0.027	32.879	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.040	0.018	33.095	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.851	0.914	31.910	-0.093	-0.093	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.040	-0.013	28.827	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.061	0.009	24.447	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	48	MET	0	0.024	0.016	21.759	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.057	0.031	27.254	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.035	0.025	30.407	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.036	-0.026	23.989	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.065	-0.027	29.387	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.034	-0.019	30.969	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.030	0.018	32.836	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.057	-0.030	33.949	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.026	0.003	34.716	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.054	0.002	36.700	0.007	0.007	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.021	0.009	38.973	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.038	-0.013	39.062	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.070	0.045	41.896	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.032	-0.022	39.135	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.843	0.910	42.512	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.002	0.000	39.198	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.022	-0.014	41.930	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.004	-0.016	41.685	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.907	-0.949	42.893	0.050	0.050	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.006	-0.034	43.468	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.909	-0.939	44.581	0.068	0.068	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.769	-0.844	41.746	0.073	0.073	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.893	-0.949	43.948	0.047	0.047	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.926	-0.967	45.012	0.035	0.035	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.917	-0.971	44.200	0.046	0.046	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.019	-0.010	40.465	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.013	-0.015	40.986	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.845	0.912	43.216	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.009	0.017	39.583	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.049	-0.016	36.458	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.022	0.004	39.597	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.745	-0.849	42.351	0.021	0.021	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.120	-0.067	34.729	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.053	-0.042	38.462	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.930	-0.962	39.895	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.073	-0.021	39.411	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.828	0.889	38.601	0.025	0.025	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.054	-0.036	34.259	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.050	-0.027	34.922	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.895	-0.909	35.003	-0.037	-0.037	0.000	0.000	0.000	0.000

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