FMO DATABASE

FMODB ID: JQ2G9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-787868.37898
FMO2-HF: Nuclear repulsion	745736.406577
FMO2-HF: Total energy	-42131.972403
FMO2-MP2: Total energy	-42252.832773

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.
-2.989	1.929	0.525	-2.131	-3.314	-0.005

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 : 0.012 / q_NPA : -0.013

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	ASN	0	-0.035	-0.023	3.787	0.484	2.126	-0.023	-0.758	-0.862	0.001
4	A	4	PHE	0	0.011	0.004	6.025	0.073	0.073	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.007	-0.004	9.776	0.033	0.033	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.002	-0.002	11.721	0.056	0.056	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.003	-0.003	15.030	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.017	-0.007	18.112	0.005	0.005	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.011	0.002	21.838	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.065	0.038	24.600	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.007	-0.008	27.935	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.038	0.025	26.982	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.914	-0.962	27.471	-0.100	-0.100	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.801	-0.875	25.585	-0.141	-0.141	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.029	0.005	23.510	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.947	-0.992	23.041	-0.140	-0.140	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.893	0.962	24.384	0.106	0.106	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.038	-0.003	19.795	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.001	0.001	19.614	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.953	0.964	19.879	0.110	0.110	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.954	0.998	20.917	0.154	0.154	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.002	-0.006	15.713	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.042	-0.012	16.172	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.969	-0.984	18.064	-0.123	-0.123	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.883	0.949	18.124	0.159	0.159	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.900	0.960	14.888	0.173	0.173	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.016	0.012	12.953	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.017	-0.010	11.790	-0.146	-0.146	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.035	0.035	11.661	0.077	0.077	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.054	-0.026	13.399	0.079	0.079	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.041	0.021	14.794	-0.053	-0.053	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.057	-0.014	17.379	0.027	0.027	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.057	0.021	19.287	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.023	-0.009	19.618	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.003	0.018	24.518	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.001	0.004	23.465	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.931	0.970	27.120	0.075	0.075	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.032	-0.051	26.202	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.000	-0.017	28.233	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.005	0.010	27.440	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.002	0.004	29.305	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.017	0.008	29.427	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.938	-0.980	32.542	-0.063	-0.063	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.031	-0.022	35.401	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.890	0.971	35.769	0.068	0.068	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.013	-0.003	32.840	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.894	-0.951	32.679	-0.073	-0.073	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.006	-0.021	32.130	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.009	0.001	30.672	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.043	-0.016	30.522	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.777	-0.820	26.025	-0.137	-0.137	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.002	-0.012	24.869	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.027	0.028	20.406	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.006	-0.013	18.442	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.018	0.000	13.831	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.006	-0.001	12.433	0.022	0.022	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.864	0.930	10.524	0.263	0.263	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.042	-0.006	8.395	0.120	0.120	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.905	0.956	3.515	-3.380	-2.403	0.082	-0.322	-0.737	0.000
60	A	60	SER	0	-0.011	-0.038	2.773	-2.625	-0.666	0.468	-1.031	-1.396	-0.006
61	A	61	GLU	-1	-0.915	-0.952	4.395	0.303	0.556	-0.001	-0.016	-0.237	0.000
62	A	62	LYS	1	0.969	0.994	6.216	0.723	0.723	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.026	-0.015	8.217	0.176	0.176	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.009	-0.010	10.091	0.114	0.114	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.815	-0.918	12.131	-0.348	-0.348	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.010	0.002	12.073	0.056	0.056	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.806	0.893	14.067	0.377	0.377	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.831	-0.911	15.796	-0.218	-0.218	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.931	-0.960	17.618	-0.164	-0.164	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.014	-0.021	17.377	0.027	0.027	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.922	0.958	19.885	0.197	0.197	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.030	-0.005	21.835	0.019	0.019	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.095	-0.025	22.856	0.012	0.012	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.074	-0.027	21.874	0.014	0.014	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.018	-0.037	25.181	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.115	-0.094	24.738	0.010	0.010	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.026	0.017	26.161	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.059	-0.051	23.222	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.015	0.028	21.003	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.005	0.005	18.948	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.020	0.000	14.450	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	CYS	0	-0.033	-0.012	13.659	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.006	0.004	8.089	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.017	-0.009	9.382	0.061	0.061	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.002	-0.001	5.508	-0.187	-0.187	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.000	0.010	5.007	-0.088	-0.088	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.953	-0.964	5.392	1.282	1.282	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.929	0.940	7.115	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.039	0.011	7.785	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.049	-0.004	8.551	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.993	1.000	7.935	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.838	-0.929	9.065	-0.158	-0.158	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.051	-0.024	10.365	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.024	-0.024	4.579	-0.054	0.033	-0.001	-0.004	-0.082	0.000
95	A	95	ASP	-1	-0.824	-0.919	7.526	-0.191	-0.191	0.000	0.000	0.000	0.000
96	A	96	TRP	0	-0.011	0.008	8.949	0.030	0.030	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.061	-0.025	7.500	0.013	0.013	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.780	-0.874	5.351	-0.421	-0.421	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.920	-0.958	8.122	0.040	0.040	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.134	-0.068	11.561	0.028	0.028	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.107	-0.057	8.270	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.966	-0.979	7.388	0.494	0.494	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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