FMO DATABASE

FMODB ID: Z654N

Calculation Name: 3L7P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L7P

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DSV2

Base Structure: X-ray

Registration Date: 2023-09-19

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	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-533345.862842
FMO2-HF: Nuclear repulsion	500615.084634
FMO2-HF: Total energy	-32730.778208
FMO2-MP2: Total energy	-32825.975026

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.
-18.178	-11.442	15.408	-6.182	-15.962	-0.028

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 : -0.038 / q_NPA : -0.019

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

Sort

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	0.865	0.950	3.831	1.128	2.409	-0.015	-0.546	-0.720	0.001
4	A	4	ILE	0	0.009	0.005	6.214	0.430	0.430	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.891	-0.961	9.269	-1.092	-1.092	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.001	0.007	12.487	0.083	0.083	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.071	-0.021	15.786	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.035	0.007	18.814	0.030	0.030	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.952	0.973	21.580	0.092	0.092	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.020	-0.021	24.240	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.939	-0.961	25.420	-0.097	-0.097	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.936	0.984	23.106	0.068	0.068	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.024	-0.006	20.026	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.838	-0.926	21.082	-0.047	-0.047	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.855	-0.925	22.040	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.019	-0.007	15.987	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.875	0.942	17.580	0.065	0.065	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.026	0.002	17.955	0.024	0.024	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.029	0.027	18.216	0.034	0.034	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.017	-0.016	12.164	0.039	0.039	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.055	-0.033	14.696	0.042	0.042	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.054	-0.030	16.789	0.049	0.049	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.027	-0.008	13.543	0.029	0.029	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.000	0.018	13.421	0.082	0.082	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.011	-0.015	7.550	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.022	0.005	10.328	-0.124	-0.124	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.955	0.957	10.951	-0.174	-0.174	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.021	0.007	7.846	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.045	-0.014	8.700	-0.195	-0.195	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.017	0.007	11.461	0.073	0.073	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.016	-0.019	13.788	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.006	0.000	17.123	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.011	-0.005	19.795	0.026	0.026	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.002	0.000	20.476	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.039	0.015	23.580	0.025	0.025	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.041	-0.011	25.823	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.008	-0.008	26.717	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.009	0.009	29.126	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	55	THR	0	0.008	-0.001	32.633	0.003	0.003	0.000	0.000	0.000	0.000
40	A	56	LEU	0	0.029	0.007	31.077	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	57	LEU	0	-0.039	-0.018	28.306	0.009	0.009	0.000	0.000	0.000	0.000
42	A	58	ALA	0	0.063	0.046	27.785	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	59	LYS	1	0.887	0.953	22.933	0.227	0.227	0.000	0.000	0.000	0.000
44	A	60	VAL	0	0.090	0.049	19.695	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	61	LYS	1	0.906	0.952	15.554	0.686	0.686	0.000	0.000	0.000	0.000
46	A	62	VAL	0	0.022	0.016	13.253	0.009	0.009	0.000	0.000	0.000	0.000
47	A	63	GLU	-1	-0.909	-0.971	10.788	-1.105	-1.105	0.000	0.000	0.000	0.000
48	A	64	ILE	0	0.033	0.019	6.752	0.130	0.130	0.000	0.000	0.000	0.000
49	A	65	VAL	0	-0.004	0.013	2.376	-0.926	-0.487	1.226	-0.315	-1.350	-0.001
50	A	66	ALA	0	-0.004	-0.004	3.575	-0.485	0.196	0.017	-0.156	-0.542	-0.001
51	A	67	HIS	0	0.033	0.002	2.499	-5.624	-2.107	6.455	-4.039	-5.933	-0.022
52	A	68	ASP	-1	-0.881	-0.954	2.829	0.366	0.081	0.175	0.969	-0.859	-0.001
53	A	69	ALA	0	0.010	0.004	4.296	-1.508	-1.450	0.001	-0.030	-0.029	0.000
54	A	70	ALA	0	0.008	0.003	6.372	-0.576	-0.576	0.000	0.000	0.000	0.000
55	A	71	VAL	0	-0.006	-0.002	5.633	-0.576	-0.576	0.000	0.000	0.000	0.000
56	A	72	GLU	-1	-0.896	-0.950	8.219	0.159	0.159	0.000	0.000	0.000	0.000
57	A	73	GLU	-1	-0.894	-0.939	11.384	0.532	0.532	0.000	0.000	0.000	0.000
58	A	74	MET	0	-0.013	-0.006	8.023	-0.182	-0.182	0.000	0.000	0.000	0.000
59	A	75	ILE	0	0.011	0.006	11.576	-0.139	-0.139	0.000	0.000	0.000	0.000
60	A	76	THR	0	-0.017	-0.012	13.717	-0.069	-0.069	0.000	0.000	0.000	0.000
61	A	77	THR	0	-0.005	-0.014	14.573	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	78	ILE	0	-0.020	-0.019	12.914	-0.041	-0.041	0.000	0.000	0.000	0.000
63	A	79	SER	0	-0.011	-0.012	16.966	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	80	GLN	0	-0.073	-0.050	19.407	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	81	ALA	0	0.019	0.025	19.599	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	82	VAL	0	-0.029	-0.017	19.952	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	83	LYS	1	0.889	0.956	22.648	-0.042	-0.042	0.000	0.000	0.000	0.000
68	A	84	THR	0	-0.106	-0.108	24.837	0.014	0.014	0.000	0.000	0.000	0.000
69	A	85	GLY	0	0.008	0.010	27.924	0.007	0.007	0.000	0.000	0.000	0.000
70	A	86	GLU	-1	-0.967	-0.998	29.736	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	87	VAL	0	-0.001	0.019	31.169	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	88	GLY	0	0.016	0.019	27.672	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	89	ASP	-1	-0.811	-0.867	24.435	-0.089	-0.089	0.000	0.000	0.000	0.000
74	A	90	GLY	0	-0.053	-0.062	22.058	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	91	LYS	1	0.913	0.972	19.022	0.353	0.353	0.000	0.000	0.000	0.000
76	A	92	ILE	0	0.063	0.027	13.072	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	93	PHE	0	-0.051	-0.021	13.301	0.090	0.090	0.000	0.000	0.000	0.000
78	A	94	VAL	0	0.056	0.025	7.867	-0.109	-0.109	0.000	0.000	0.000	0.000
79	A	95	SER	0	-0.002	-0.009	8.619	0.037	0.037	0.000	0.000	0.000	0.000
80	A	96	PRO	0	-0.031	-0.027	5.596	-0.721	-0.721	0.000	0.000	0.000	0.000
81	A	97	VAL	0	-0.017	-0.003	2.274	-0.356	0.519	1.270	-0.501	-1.644	-0.002
82	A	98	ASP	-1	-0.901	-0.937	3.641	-5.478	-4.737	0.014	-0.399	-0.357	-0.003
83	A	99	GLU	-1	-0.964	-0.985	4.020	-1.955	-1.656	0.001	-0.029	-0.270	0.000
84	A	100	ILE	0	-0.057	-0.036	2.027	-0.022	-1.753	6.112	-0.845	-3.537	-0.003
85	A	101	VAL	0	0.057	0.037	4.470	0.700	0.820	-0.001	-0.009	-0.109	0.000
86	A	102	ARG	1	0.901	0.944	2.561	-1.875	-1.134	0.153	-0.282	-0.612	0.004
87	A	103	ILE	0	0.030	0.024	8.596	0.122	0.122	0.000	0.000	0.000	0.000

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