FMO DATABASE

FMODB ID: N14JQ

Calculation Name: 1Q1H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q1H

Chain ID: A

ChEMBL ID:

UniProt ID: Q980M5

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	88
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-636901.733478
FMO2-HF: Nuclear repulsion	601041.535686
FMO2-HF: Total energy	-35860.197792
FMO2-MP2: Total energy	-35965.921046

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.
-7.155	-2.762	8.993	-4.067	-9.32	-0.016

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 : 0.014 / q_NPA : -0.008

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	0.008	0.003	3.826	-0.580	1.353	-0.010	-0.757	-1.166	0.001
4	A	4	ALA	0	0.012	-0.018	2.085	0.653	-1.582	6.280	-1.381	-2.664	0.000
5	A	5	GLU	-1	-0.861	-0.900	3.487	2.866	3.522	0.016	0.090	-0.763	0.000
6	A	6	ASP	-1	-0.849	-0.928	4.847	0.012	0.091	-0.001	-0.015	-0.064	0.000
7	A	7	LEU	0	-0.074	-0.042	6.499	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.030	0.008	6.554	-0.107	-0.107	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.024	0.005	8.364	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.036	-0.015	10.438	0.033	0.033	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.013	-0.013	10.002	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.049	0.036	12.683	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.980	0.970	14.533	-0.064	-0.064	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.092	-0.039	16.372	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.095	-0.036	15.747	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.056	-0.031	17.333	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.015	0.002	20.278	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.830	-0.919	19.064	0.025	0.025	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.890	-0.959	19.645	0.049	0.049	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.030	-0.031	17.166	0.018	0.018	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.005	0.028	14.078	0.026	0.026	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.905	-0.940	15.003	0.228	0.228	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.059	-0.044	16.124	0.044	0.044	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.041	-0.021	10.646	0.032	0.032	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.784	0.859	8.953	-0.983	-0.983	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.085	0.039	11.819	0.106	0.106	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.052	-0.022	11.078	0.032	0.032	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.060	-0.038	6.068	0.015	0.015	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.866	-0.896	8.327	1.179	1.179	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.798	0.876	11.051	-0.199	-0.199	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.035	0.032	8.641	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.107	-0.073	9.598	-0.149	-0.149	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.862	-0.913	11.803	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	34	MET	0	0.005	0.035	13.996	0.061	0.061	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.053	0.011	16.502	-0.048	-0.048	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.801	-0.890	19.738	0.054	0.054	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.929	-0.972	21.608	0.080	0.080	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.793	-0.872	18.781	0.207	0.207	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.023	-0.018	16.446	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.022	0.003	19.546	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.127	-0.061	23.218	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.052	-0.026	19.520	0.023	0.023	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.003	0.001	19.012	0.026	0.026	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.047	-0.004	22.395	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.076	0.019	22.061	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.898	0.954	26.682	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.125	0.049	24.829	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.027	-0.009	25.498	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.894	-0.947	25.626	0.034	0.034	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.048	0.045	20.795	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.895	0.908	21.484	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.878	0.948	22.830	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.882	0.955	19.837	-0.082	-0.082	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.017	0.007	16.679	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.021	-0.010	18.454	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.021	0.024	20.731	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.010	0.010	14.056	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.998	-0.993	16.081	-0.209	-0.209	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.925	-0.949	17.082	-0.190	-0.190	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.075	-0.053	16.402	-0.048	-0.048	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.014	0.012	13.997	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.057	-0.040	10.879	-0.112	-0.112	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.039	-0.036	11.063	0.077	0.077	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.014	0.001	12.663	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.041	-0.023	14.350	0.047	0.047	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.860	0.919	16.997	0.019	0.019	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.908	0.940	19.103	0.091	0.091	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.031	-0.025	21.504	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.910	0.942	24.055	0.050	0.050	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.832	-0.916	24.410	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.826	0.905	27.836	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.855	-0.920	31.535	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.022	-0.003	30.014	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.023	-0.010	31.185	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	TRP	0	0.018	0.001	30.106	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.058	-0.018	27.041	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.070	0.040	22.616	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.020	0.014	20.966	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.008	0.013	17.081	0.021	0.021	0.000	0.000	0.000	0.000
80	A	80	TRP	0	0.023	-0.006	15.304	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.963	0.974	6.935	0.775	0.775	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.063	0.043	7.180	-0.079	-0.079	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.007	0.026	7.450	-0.126	-0.126	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.071	0.016	2.557	-1.137	-0.558	1.765	-0.400	-1.944	0.001
85	A	85	ASP	-1	-0.833	-0.902	3.475	-4.565	-3.789	0.029	-0.287	-0.518	-0.001
86	A	86	GLN	0	-0.057	-0.023	4.377	0.092	0.143	-0.001	0.000	-0.049	0.000
87	A	87	ILE	0	-0.023	0.005	4.187	0.092	0.199	-0.001	-0.007	-0.098	0.000
88	A	88	ASN	0	-0.125	-0.078	2.760	-5.181	-2.734	0.916	-1.310	-2.054	-0.017

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