FMO DATABASE

FMODB ID: 14QLZ

Calculation Name: 2IBO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IBO

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-06-21

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	90
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-596303.478283
FMO2-HF: Nuclear repulsion	561324.935962
FMO2-HF: Total energy	-34978.542321
FMO2-MP2: Total energy	-35080.414413

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.
-24.225	-16.952	7.163	-6.87	-7.566	-0.071

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 : -0.045 / q_NPA : -0.024

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	ALA	0	-0.013	-0.008	3.642	2.031	3.064	0.008	-0.426	-0.616	0.002
4	A	4	SER	0	-0.032	-0.005	6.502	0.078	0.078	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.029	0.002	10.074	0.171	0.171	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.014	0.014	12.461	0.020	0.020	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.035	0.003	16.200	0.028	0.028	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.039	0.035	18.475	0.033	0.033	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.029	0.010	22.159	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.051	-0.025	24.248	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.038	0.034	27.573	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.056	-0.042	29.579	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.026	0.008	32.547	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.025	-0.022	35.004	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.026	0.016	36.167	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.024	-0.003	36.165	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.787	-0.910	35.689	-0.157	-0.157	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.854	0.937	32.069	0.163	0.163	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.052	-0.029	31.201	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.053	0.053	31.887	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.069	0.034	27.110	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.073	-0.037	26.843	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.904	-0.949	26.642	-0.262	-0.262	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.088	-0.063	27.237	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.019	-0.004	21.506	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.038	-0.017	22.328	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.019	0.012	22.891	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.050	-0.053	17.897	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.003	-0.021	17.707	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.052	-0.042	18.683	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.090	-0.032	20.566	0.014	0.014	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.021	0.011	15.284	-0.112	-0.112	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.968	-0.973	14.854	-0.645	-0.645	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.009	-0.007	11.365	-0.140	-0.140	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.002	0.010	11.918	0.195	0.195	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.000	-0.004	14.035	-0.076	-0.076	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.002	-0.001	16.778	0.077	0.077	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.012	0.015	19.299	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.048	-0.033	20.957	0.044	0.044	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.004	-0.027	23.784	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.035	-0.010	24.933	0.014	0.014	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.821	-0.884	19.970	-0.324	-0.324	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.003	0.007	18.905	0.022	0.022	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.032	-0.015	14.907	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.044	0.021	13.199	0.025	0.025	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.816	-0.935	8.988	-0.961	-0.961	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.039	0.023	7.308	0.338	0.338	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.864	-0.949	2.338	-24.158	-19.936	6.928	-5.634	-5.516	-0.069
49	A	49	PHE	0	-0.018	-0.036	3.109	1.896	2.809	0.040	-0.336	-0.617	0.000
50	A	50	ASP	-1	-0.904	-0.959	4.765	-1.980	-1.744	-0.001	-0.013	-0.222	0.000
51	A	51	GLU	-1	-0.887	-0.950	6.811	-1.783	-1.783	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.013	0.022	8.285	0.592	0.592	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.041	-0.009	8.125	0.555	0.555	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.890	0.955	10.515	1.502	1.502	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.004	-0.004	12.142	0.182	0.182	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.020	-0.007	13.360	0.154	0.154	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.788	0.865	14.749	0.627	0.627	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.829	-0.892	16.730	-0.506	-0.506	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.004	0.004	17.985	0.069	0.069	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.040	-0.032	18.066	0.066	0.066	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.824	-0.888	20.381	-0.414	-0.414	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.018	-0.003	22.508	0.037	0.037	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.008	-0.011	23.815	0.032	0.032	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.035	-0.024	25.088	0.027	0.027	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.083	-0.028	26.915	0.021	0.021	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.858	-0.926	29.088	-0.235	-0.235	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.056	-0.031	30.022	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.904	-0.937	30.536	-0.175	-0.175	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.083	-0.044	30.364	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.025	0.013	24.844	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.028	0.000	25.099	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.016	0.001	20.952	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.063	-0.017	21.031	0.023	0.023	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.020	-0.008	14.632	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.784	0.882	15.445	0.344	0.344	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.043	0.020	9.301	-0.106	-0.106	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.072	-0.033	10.106	0.129	0.129	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.059	0.022	5.389	-0.410	-0.410	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.029	0.022	5.174	0.239	0.239	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.870	-0.924	3.124	-1.412	-0.543	0.188	-0.461	-0.595	-0.004
81	A	81	ILE	0	-0.084	-0.033	6.068	-0.053	-0.053	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.015	0.004	7.433	-0.134	-0.134	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.002	-0.037	9.353	-0.116	-0.116	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.038	-0.036	10.505	0.136	0.136	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.892	-0.951	13.664	-0.259	-0.259	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.852	-0.898	10.439	-0.183	-0.183	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.788	0.909	11.198	0.728	0.728	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.049	-0.040	15.786	0.043	0.043	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.948	-0.937	17.756	-0.078	-0.078	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.830	0.920	18.262	0.181	0.181	0.000	0.000	0.000	0.000

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