FMO DATABASE

FMODB ID: LZQ89

Calculation Name: 1NO4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NO4

Chain ID: A

ChEMBL ID:

UniProt ID: P13848

Base Structure: X-ray

Registration Date: 2023-06-22

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	77
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-383664.845577
FMO2-HF: Nuclear repulsion	353029.628936
FMO2-HF: Total energy	-30635.216641
FMO2-MP2: Total energy	-30726.678762

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:PRO)

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

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.
-9.707	-5.768	11.734	-4.141	-11.533	-0.041

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.010

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	LYS	1	0.827	0.912	3.727	0.598	1.962	-0.007	-0.627	-0.730	0.003
4	A	5	PRO	0	0.012	-0.026	6.181	-0.073	-0.073	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.859	-0.937	8.170	-0.082	-0.082	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.813	-0.880	6.416	-1.333	-1.333	0.000	0.000	0.000	0.000
7	A	8	HIS	0	-0.021	-0.014	6.422	-0.086	-0.086	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.923	-0.968	8.425	0.097	0.097	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.895	-0.941	11.869	-0.187	-0.187	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.065	-0.038	9.067	0.015	0.015	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.041	-0.028	11.470	0.036	0.036	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.001	0.003	14.009	0.035	0.035	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.862	0.945	16.122	0.184	0.184	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.041	-0.037	14.334	0.009	0.009	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.036	0.006	17.981	0.015	0.015	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.861	-0.933	20.372	-0.051	-0.051	0.000	0.000	0.000	0.000
17	A	18	PRO	0	-0.054	-0.030	23.163	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.928	-0.971	25.301	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.066	-0.003	19.250	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.033	0.004	23.881	0.004	0.004	0.000	0.000	0.000	0.000
21	A	22	GLN	0	0.048	0.012	22.200	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.005	-0.007	21.681	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.856	-0.920	19.236	-0.183	-0.183	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.887	0.953	17.942	0.053	0.053	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.063	-0.045	17.316	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.904	-0.951	14.740	-0.291	-0.291	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.016	0.012	13.593	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.001	-0.010	12.284	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	30	GLN	0	0.038	0.020	12.029	0.021	0.021	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.002	0.000	9.308	0.030	0.030	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.026	0.020	7.725	-0.150	-0.150	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.871	0.943	7.608	0.212	0.212	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.023	-0.018	6.624	0.049	0.049	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.084	0.034	2.885	-2.872	-1.020	0.217	-1.175	-0.894	-0.008
35	A	36	TYR	0	0.005	0.000	3.003	-0.915	0.198	0.187	-0.464	-0.837	-0.005
36	A	37	GLY	0	-0.013	-0.003	5.551	0.322	0.322	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.001	-0.006	2.330	-1.521	-0.127	0.842	-0.839	-1.397	-0.006
38	A	39	PHE	0	0.000	-0.003	1.923	-1.490	0.217	5.515	-3.191	-4.031	0.007
39	A	40	VAL	0	-0.024	-0.015	2.684	4.160	-0.222	0.153	4.442	-0.214	0.000
40	A	41	SER	0	-0.031	-0.012	6.079	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.851	-0.927	2.430	-5.778	-4.887	4.827	-2.287	-3.430	-0.032
42	A	43	TYR	0	-0.022	-0.002	5.746	0.068	0.068	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.007	-0.017	7.433	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.913	-0.953	9.318	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.045	-0.025	9.260	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.009	-0.016	11.174	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.900	0.967	13.403	-0.223	-0.223	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.046	-0.020	13.502	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.006	0.014	15.159	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.857	-0.945	16.927	0.184	0.184	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.905	0.957	19.043	-0.081	-0.081	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.011	0.003	17.737	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.036	-0.014	21.063	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.022	0.014	22.952	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.915	-0.966	23.396	0.068	0.068	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.949	0.976	25.093	-0.148	-0.148	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.915	-0.960	26.789	0.108	0.108	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.968	-0.983	29.004	0.053	0.053	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.026	0.001	27.587	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.035	-0.004	29.786	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.018	-0.001	32.883	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.029	-0.022	34.420	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	64	ASN	0	0.073	0.013	33.712	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.021	0.017	36.543	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.886	0.936	38.619	-0.049	-0.049	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.056	0.036	37.887	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.024	0.012	36.708	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.908	0.944	40.756	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.050	-0.015	44.128	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.014	-0.002	43.225	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.048	0.026	46.023	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.097	-0.070	47.772	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.095	0.032	49.853	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.948	-0.951	48.303	0.029	0.029	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.862	0.955	51.934	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.110	-0.068	53.788	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.997	-0.974	54.811	0.019	0.019	0.000	0.000	0.000	0.000

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