FMO DATABASE

FMODB ID: P9LN2

Calculation Name: 1L2P-A-Xray41

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2P

Chain ID: A

ChEMBL ID:

UniProt ID: P0ABA0

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	92
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-290536.476251
FMO2-HF: Nuclear repulsion	263884.243039
FMO2-HF: Total energy	-26652.233211
FMO2-MP2: Total energy	-26730.621849

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:62:THR)

Summations of interaction energy for fragment #1(A:62:THR)

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.
-18.804	-11.301	10.434	-7.501	-10.434	0.032

Interaction energy analysis for fragmet #1(A:62:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / q_NPA : 0.018

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	64	GLN	0	-0.012	-0.004	2.583	-3.096	0.524	0.904	-1.924	-2.599	0.009
4	A	65	LEU	0	0.031	0.016	1.902	-10.882	-9.390	8.658	-4.000	-6.151	0.036
5	A	66	LYS	1	1.009	1.014	3.648	-1.543	-0.966	0.016	-0.156	-0.437	0.001
6	A	67	LYS	1	0.959	1.012	5.531	-1.551	-1.551	0.000	0.000	0.000	0.000
7	A	68	ALA	0	0.059	0.036	6.680	-0.437	-0.437	0.000	0.000	0.000	0.000
8	A	69	LYS	1	0.918	0.971	7.808	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	70	ALA	0	-0.004	0.000	9.709	-0.162	-0.162	0.000	0.000	0.000	0.000
10	A	71	GLU	-1	-0.888	-0.959	10.905	1.089	1.089	0.000	0.000	0.000	0.000
11	A	72	ALA	0	0.005	0.003	12.230	-0.096	-0.096	0.000	0.000	0.000	0.000
12	A	73	GLN	0	-0.002	-0.020	12.681	-0.100	-0.100	0.000	0.000	0.000	0.000
13	A	74	VAL	0	0.048	0.039	15.812	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	75	ILE	0	-0.003	0.000	15.788	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	76	ILE	0	-0.023	-0.011	17.004	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	77	GLU	-1	-0.873	-0.916	19.583	0.052	0.052	0.000	0.000	0.000	0.000
17	A	78	GLN	0	0.003	-0.008	21.407	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	79	ALA	0	-0.036	-0.006	22.801	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	80	ASN	0	-0.030	0.007	24.401	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	81	LYS	1	0.951	0.975	25.958	-0.114	-0.114	0.000	0.000	0.000	0.000
21	A	82	ARG	1	0.945	0.968	27.293	-0.171	-0.171	0.000	0.000	0.000	0.000
22	A	83	ARG	1	0.985	0.982	25.355	-0.137	-0.137	0.000	0.000	0.000	0.000
23	A	84	SER	0	0.021	0.021	30.496	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	85	GLN	0	0.040	0.018	30.540	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	86	ILE	0	-0.003	0.005	31.853	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	87	LEU	0	-0.025	-0.005	34.826	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	88	ASP	-1	-0.947	-0.982	36.389	0.046	0.046	0.000	0.000	0.000	0.000
28	A	89	GLU	-1	-0.873	-0.931	37.881	0.059	0.059	0.000	0.000	0.000	0.000
29	A	90	ALA	0	-0.001	0.009	39.213	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	91	LYS	1	0.923	0.966	40.076	-0.046	-0.046	0.000	0.000	0.000	0.000
31	A	92	ALA	0	0.065	0.044	42.473	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	93	GLU	-1	-0.896	-0.953	42.669	0.063	0.063	0.000	0.000	0.000	0.000
33	A	94	ALA	0	-0.014	-0.006	45.184	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	95	GLU	-1	-0.961	-0.991	46.986	0.032	0.032	0.000	0.000	0.000	0.000
35	A	96	GLN	0	0.039	0.034	47.860	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	97	GLU	-1	-0.962	-0.984	49.729	0.044	0.044	0.000	0.000	0.000	0.000
37	A	98	ARG	1	0.951	0.965	50.545	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	99	THR	0	-0.006	0.005	52.875	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	100	LYS	1	0.971	0.991	54.542	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	101	ILE	0	0.015	0.009	54.056	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	102	VAL	0	-0.023	-0.010	56.829	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	103	ALA	0	-0.003	0.003	58.903	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	104	GLN	0	-0.028	-0.024	58.786	0.000	0.000	0.000	0.000	0.000	0.000
44	A	105	ALA	0	0.031	0.018	61.491	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	106	GLN	0	-0.006	-0.010	62.115	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	107	ALA	0	0.037	0.030	64.882	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	108	GLU	-1	-0.826	-0.907	65.602	0.025	0.025	0.000	0.000	0.000	0.000
48	A	109	ILE	0	-0.012	0.015	66.247	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	110	GLU	-1	-0.961	-0.992	68.368	0.018	0.018	0.000	0.000	0.000	0.000
50	A	111	ALA	0	0.007	0.000	70.707	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	112	GLU	-1	-0.828	-0.888	72.056	0.019	0.019	0.000	0.000	0.000	0.000
52	A	113	ARG	1	0.895	0.941	73.119	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	114	LYS	1	0.844	0.924	75.338	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	115	ARG	1	0.967	0.961	72.657	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	116	ALA	0	0.044	0.032	77.999	0.000	0.000	0.000	0.000	0.000	0.000
56	A	117	ARG	1	0.881	0.921	76.271	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	118	GLU	-1	-0.919	-0.963	80.093	0.017	0.017	0.000	0.000	0.000	0.000
58	A	119	GLU	-1	-0.785	-0.831	81.990	0.017	0.017	0.000	0.000	0.000	0.000
59	A	120	LEU	0	-0.047	-0.016	83.379	0.000	0.000	0.000	0.000	0.000	0.000
60	A	121	ARG	1	0.781	0.901	82.249	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	122	LYS	0	0.056	0.065	86.432	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	123	HOH	0	0.003	0.008	73.798	0.000	0.000	0.000	0.000	0.000	0.000
63	A	124	HOH	0	-0.039	-0.041	71.994	0.000	0.000	0.000	0.000	0.000	0.000
64	A	125	HOH	0	-0.034	-0.030	69.902	0.000	0.000	0.000	0.000	0.000	0.000
65	A	126	HOH	0	-0.061	-0.029	89.813	0.000	0.000	0.000	0.000	0.000	0.000
66	A	128	HOH	0	-0.037	-0.036	43.887	0.000	0.000	0.000	0.000	0.000	0.000
67	A	130	HOH	0	-0.053	-0.056	28.894	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	131	HOH	0	-0.029	-0.019	58.060	0.000	0.000	0.000	0.000	0.000	0.000
69	A	134	HOH	0	-0.015	-0.010	24.569	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	135	HOH	0	-0.036	-0.023	69.738	0.000	0.000	0.000	0.000	0.000	0.000
71	A	136	HOH	0	-0.050	-0.027	65.111	0.001	0.001	0.000	0.000	0.000	0.000
72	A	140	HOH	0	-0.009	-0.019	20.170	0.008	0.008	0.000	0.000	0.000	0.000
73	A	141	HOH	0	0.013	0.014	80.404	0.000	0.000	0.000	0.000	0.000	0.000
74	A	142	HOH	0	0.012	0.034	85.660	0.000	0.000	0.000	0.000	0.000	0.000
75	A	143	HOH	0	-0.052	-0.067	85.669	0.000	0.000	0.000	0.000	0.000	0.000
76	A	144	HOH	0	0.015	0.008	61.178	0.000	0.000	0.000	0.000	0.000	0.000
77	A	150	HOH	0	0.025	0.013	89.217	0.000	0.000	0.000	0.000	0.000	0.000
78	A	151	HOH	0	-0.053	-0.031	92.833	0.000	0.000	0.000	0.000	0.000	0.000
79	A	154	HOH	0	0.020	0.008	29.331	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	156	HOH	0	0.003	-0.001	90.890	0.000	0.000	0.000	0.000	0.000	0.000
81	A	157	HOH	0	-0.052	-0.031	45.686	0.000	0.000	0.000	0.000	0.000	0.000
82	A	159	HOH	0	0.003	0.010	72.586	0.000	0.000	0.000	0.000	0.000	0.000
83	A	161	HOH	0	0.020	0.015	72.448	0.000	0.000	0.000	0.000	0.000	0.000
84	A	162	HOH	0	-0.037	-0.018	53.431	0.000	0.000	0.000	0.000	0.000	0.000
85	A	164	HOH	0	-0.029	-0.017	34.892	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	165	HOH	0	-0.041	-0.049	7.715	-0.121	-0.121	0.000	0.000	0.000	0.000
87	A	167	HOH	0	-0.016	-0.042	85.393	0.000	0.000	0.000	0.000	0.000	0.000
88	A	169	HOH	0	-0.027	-0.024	6.414	0.078	0.078	0.000	0.000	0.000	0.000
89	A	171	HOH	0	-0.054	-0.053	80.860	0.000	0.000	0.000	0.000	0.000	0.000
90	A	173	HOH	0	-0.018	-0.013	2.191	-1.477	0.337	0.856	-1.421	-1.247	-0.014
91	A	174	HOH	0	-0.046	-0.025	17.399	0.013	0.013	0.000	0.000	0.000	0.000
92	A	176	HOH	0	-0.029	-0.019	71.831	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:62:THR)