FMO DATABASE

FMODB ID: LN749

Calculation Name: 1P1L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P1L

Chain ID: A

ChEMBL ID:

UniProt ID: O28301

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-788474.446034
FMO2-HF: Nuclear repulsion	746341.756638
FMO2-HF: Total energy	-42132.689396
FMO2-MP2: Total energy	-42253.547604

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.
-3.546	0.86	0.037	-2.043	-2.399	0.003

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 : 0.015

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	ASN	0	-0.001	-0.015	3.871	-0.847	1.038	-0.016	-1.021	-0.849	0.003
4	A	4	PHE	0	0.030	0.007	6.500	0.304	0.304	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.008	-0.012	10.042	0.037	0.037	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.007	0.008	12.381	0.066	0.066	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.010	-0.009	15.636	0.039	0.039	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.037	-0.022	18.759	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.048	0.031	22.567	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.057	0.039	25.498	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.013	-0.014	28.619	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.039	0.023	27.031	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.829	-0.883	27.889	-0.238	-0.238	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.758	-0.860	26.506	-0.252	-0.252	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.016	-0.008	24.031	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.864	-0.948	23.469	-0.336	-0.336	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.749	0.843	24.637	0.219	0.219	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.015	-0.004	20.411	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.003	-0.010	19.805	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.858	0.927	20.028	0.268	0.268	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.947	0.978	21.445	0.269	0.269	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.012	-0.011	16.214	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.033	0.000	16.353	-0.057	-0.057	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.935	-0.977	18.176	-0.307	-0.307	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.803	0.880	18.672	0.315	0.315	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.888	0.960	14.949	0.526	0.526	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.018	0.015	13.402	-0.059	-0.059	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.013	-0.002	12.058	-0.212	-0.212	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.048	0.034	11.711	0.124	0.124	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.057	-0.027	13.504	0.133	0.133	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.038	0.015	14.863	-0.088	-0.088	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.037	-0.012	17.446	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.050	0.017	19.702	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.014	-0.003	20.205	0.016	0.016	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.007	0.015	25.054	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.018	-0.009	24.162	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.935	0.963	27.837	0.179	0.179	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.001	-0.017	26.503	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.015	-0.030	28.427	0.020	0.020	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.004	0.007	28.105	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.003	0.001	29.813	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.007	-0.001	30.328	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.846	-0.919	33.287	-0.101	-0.101	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.015	-0.003	35.861	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.757	0.871	36.512	0.115	0.115	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.004	-0.007	33.612	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.844	-0.912	33.692	-0.121	-0.121	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.009	-0.024	32.367	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.007	0.008	30.903	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.047	-0.027	30.870	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.761	-0.814	26.377	-0.275	-0.275	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.000	-0.013	25.649	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.027	0.031	21.295	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.018	-0.007	19.100	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.022	-0.011	14.229	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.033	0.016	13.030	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.826	0.929	10.852	0.959	0.959	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.034	-0.013	8.563	0.230	0.230	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.887	0.941	4.463	-0.588	-0.284	0.000	-0.073	-0.231	0.000
60	A	60	SER	0	-0.035	-0.047	2.955	-0.968	0.777	0.057	-0.916	-0.886	0.000
61	A	61	GLU	-1	-0.856	-0.910	4.791	0.382	0.633	-0.001	-0.009	-0.240	0.000
62	A	62	LYS	1	0.865	0.936	6.658	1.082	1.082	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.028	-0.022	8.780	0.138	0.138	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.019	-0.007	10.600	0.114	0.114	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.827	-0.928	12.275	-0.432	-0.432	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.009	-0.007	12.384	0.048	0.048	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.808	0.874	14.597	0.374	0.374	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.791	-0.864	16.471	-0.225	-0.225	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.810	-0.877	18.235	-0.270	-0.270	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.001	-0.007	17.849	0.026	0.026	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.881	0.934	20.545	0.239	0.239	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.034	-0.007	22.524	0.028	0.028	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.126	-0.051	23.463	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.060	-0.023	22.881	0.017	0.017	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.006	-0.013	26.062	0.024	0.024	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.094	-0.076	25.670	0.023	0.023	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.038	0.013	26.776	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.047	-0.046	23.495	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.028	0.043	21.570	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	CYS	0	0.000	0.010	18.679	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.010	-0.008	15.046	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	82	CYS	0	-0.029	-0.016	14.419	0.040	0.040	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.008	0.006	8.772	-0.088	-0.088	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.014	-0.009	9.604	0.187	0.187	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.011	0.000	5.593	-0.371	-0.371	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.016	-0.007	5.120	0.630	0.630	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.941	-0.965	4.377	-1.267	-1.217	-0.001	-0.012	-0.037	0.000
88	A	88	ARG	1	0.917	0.948	6.332	0.536	0.536	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.036	0.010	8.158	-0.065	-0.065	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.037	-0.007	9.116	0.070	0.070	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.855	0.896	7.019	0.425	0.425	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.792	-0.893	8.239	-0.815	-0.815	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.061	-0.028	10.518	0.050	0.050	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.018	-0.013	4.457	-0.083	0.037	-0.001	-0.008	-0.111	0.000
95	A	95	ASP	-1	-0.776	-0.871	7.025	-1.011	-1.011	0.000	0.000	0.000	0.000
96	A	96	TRP	0	0.007	0.014	8.227	0.065	0.065	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.044	-0.023	7.609	0.104	0.104	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.771	-0.863	5.156	-2.489	-2.438	-0.001	-0.004	-0.045	0.000
99	A	99	GLU	-1	-0.930	-0.963	8.259	-0.261	-0.261	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.109	-0.051	11.793	0.164	0.164	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.083	-0.043	8.797	0.068	0.068	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.949	-0.964	7.471	-0.163	-0.163	0.000	0.000	0.000	0.000

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