FMO DATABASE

FMODB ID: PZ25N

Calculation Name: 1N0Q-A-Xray13

Preferred Name:

Target Type:

Ligand Name: trifluoroacetic acid

ligand 3-letter code: TFA

PDB ID: 1N0Q

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2018-03-01

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	No
Procedure	Auto-FMO protocol ver. 1.20181228

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	-619715.413941
FMO2-HF: Nuclear repulsion	586301.096102
FMO2-HF: Total energy	-33414.31784
FMO2-MP2: Total energy	-33515.187625

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:2:ACE)

Summations of interaction energy for fragment #1(A:2:ACE)

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.
-1.5	-2.55	8.398	-4.429	-2.919	-0.007

Interaction energy analysis for fragmet #1(A:2:ACE)

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 : -0.021

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	4	THR	0	0.057	0.042	3.814	0.387	1.370	-0.014	-0.408	-0.560	0.000
4	A	5	PRO	0	0.081	0.017	6.652	-0.097	-0.097	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.098	0.066	10.084	0.024	0.024	0.000	0.000	0.000	0.000
6	A	7	HIS	0	-0.017	0.003	6.452	-0.294	-0.294	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.054	-0.039	8.773	0.086	0.086	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.039	0.019	11.217	0.094	0.094	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.048	0.027	12.971	0.060	0.060	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.845	0.911	10.619	0.617	0.617	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.019	-0.017	14.187	0.055	0.055	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.049	0.043	16.735	0.038	0.038	0.000	0.000	0.000	0.000
13	A	14	HIS	0	-0.061	-0.033	16.846	0.017	0.017	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.079	0.030	18.875	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.807	-0.902	21.036	-0.148	-0.148	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.007	0.002	16.106	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.021	-0.017	16.059	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.909	0.949	17.737	0.146	0.146	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.006	0.008	19.325	0.009	0.009	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.059	-0.033	13.129	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.014	-0.015	16.308	0.002	0.002	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.906	-0.941	18.044	-0.085	-0.085	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.086	-0.031	16.752	0.014	0.014	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.014	0.012	17.211	0.012	0.012	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.104	-0.052	12.766	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.857	-0.929	11.015	-0.170	-0.170	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.026	0.005	11.755	-0.104	-0.104	0.000	0.000	0.000	0.000
28	A	29	ASN	0	0.027	0.016	12.370	-0.076	-0.076	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.026	0.026	7.345	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.950	0.956	6.646	-0.127	-0.127	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.842	-0.921	3.131	-2.208	-1.622	0.066	-0.161	-0.491	0.000
32	A	33	LYS	1	0.960	0.972	2.155	-0.509	-3.277	8.336	-3.818	-1.750	-0.007
33	A	34	ASN	0	-0.043	-0.017	4.064	0.220	0.369	0.010	-0.042	-0.118	0.000
34	A	35	GLY	0	-0.053	-0.034	6.356	0.129	0.129	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.837	0.920	7.624	0.537	0.537	0.000	0.000	0.000	0.000
36	A	37	THR	0	0.066	0.035	7.798	-0.284	-0.284	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.017	-0.010	9.716	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.108	0.066	11.891	0.019	0.019	0.000	0.000	0.000	0.000
39	A	40	HIS	0	0.001	0.005	12.059	-0.040	-0.040	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.105	-0.049	8.986	0.017	0.017	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.041	0.021	13.620	0.036	0.036	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.041	0.024	16.658	0.035	0.035	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.840	0.908	12.278	0.482	0.482	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.037	-0.027	16.317	0.014	0.014	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.058	0.054	18.759	0.013	0.013	0.000	0.000	0.000	0.000
46	A	47	HIS	0	-0.024	-0.006	17.669	0.034	0.034	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.051	0.018	21.233	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.857	-0.944	23.753	-0.135	-0.135	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.020	-0.005	17.313	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.027	-0.015	19.320	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.949	0.987	20.583	0.131	0.131	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.040	0.029	20.677	0.003	0.003	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.046	-0.031	15.570	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.034	-0.021	19.063	0.007	0.007	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.926	-0.961	21.524	-0.111	-0.111	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.062	-0.021	19.313	0.011	0.011	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.003	0.004	20.169	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.077	-0.040	16.600	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.927	-0.973	15.801	-0.099	-0.099	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.018	0.006	17.075	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.004	-0.006	19.243	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.058	0.032	13.747	0.013	0.013	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.881	0.939	15.057	0.068	0.068	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.816	-0.891	11.063	-0.217	-0.217	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.894	0.926	7.128	-0.183	-0.183	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.067	-0.024	12.126	0.059	0.059	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.022	0.015	15.034	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.893	0.951	15.686	0.116	0.116	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.103	0.051	15.455	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.021	-0.006	15.622	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.085	0.055	17.614	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	73	HIS	0	0.054	0.044	18.966	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.126	-0.064	14.417	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.024	0.019	19.028	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.038	0.017	21.559	0.010	0.010	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.821	0.914	17.010	0.200	0.200	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.051	-0.034	19.296	0.019	0.019	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.031	0.034	23.309	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.026	-0.009	21.374	0.016	0.016	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.040	0.016	25.596	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.877	-0.951	28.061	-0.097	-0.097	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.023	-0.005	21.459	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.025	-0.014	24.667	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.891	0.948	25.810	0.088	0.088	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.037	0.016	24.394	0.003	0.003	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.031	-0.024	20.406	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.020	-0.013	24.361	0.006	0.006	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.880	-0.927	27.449	-0.082	-0.082	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.044	-0.014	24.443	0.005	0.005	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.005	-0.004	25.571	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.075	-0.044	23.156	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	TYR	-1	-0.978	-0.977	23.737	-0.077	-0.077	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)