FMO DATABASE

FMODB ID: 94VR2

Calculation Name: 2IWP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IWP

Chain ID: A

ChEMBL ID:

UniProt ID: O75970

Base Structure: X-ray

Registration Date: 2023-09-19

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	96
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-592574.725066
FMO2-HF: Nuclear repulsion	557175.692713
FMO2-HF: Total energy	-35399.032352
FMO2-MP2: Total energy	-35498.392397

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:1832:LEU)

Summations of interaction energy for fragment #1(A:1832:LEU)

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.
-8.02	-2.039	7.819	-5.368	-8.433	-0.026

Interaction energy analysis for fragmet #1(A:1832:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.022

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

Sort

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	1834	THR	0	0.054	0.028	3.775	-1.749	0.261	-0.021	-0.892	-1.097	0.002
4	A	1835	VAL	0	-0.086	-0.055	5.623	0.398	0.398	0.000	0.000	0.000	0.000
5	A	1836	GLU	-1	-0.845	-0.928	9.133	-0.543	-0.543	0.000	0.000	0.000	0.000
6	A	1837	MET	0	-0.037	-0.017	11.225	0.089	0.089	0.000	0.000	0.000	0.000
7	A	1838	LYS	1	0.902	0.947	14.930	0.151	0.151	0.000	0.000	0.000	0.000
8	A	1839	LYS	1	0.784	0.895	18.587	0.080	0.080	0.000	0.000	0.000	0.000
9	A	1840	GLY	0	-0.009	0.009	20.401	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	1841	PRO	0	0.011	0.014	23.524	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	1842	THR	0	0.014	-0.019	24.267	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	1843	ASP	-1	-0.867	-0.918	24.081	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	1844	SER	0	0.004	-0.007	21.520	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	1845	LEU	0	0.044	0.008	14.845	0.000	0.000	0.000	0.000	0.000	0.000
15	A	1846	GLY	0	-0.022	0.006	17.651	0.018	0.018	0.000	0.000	0.000	0.000
16	A	1847	ILE	0	0.003	-0.001	13.317	0.034	0.034	0.000	0.000	0.000	0.000
17	A	1848	SER	0	-0.050	-0.012	17.217	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	1849	ILE	0	0.018	0.000	13.739	0.042	0.042	0.000	0.000	0.000	0.000
19	A	1850	ALA	0	0.003	0.018	15.443	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	1851	GLY	0	0.053	0.033	15.267	0.017	0.017	0.000	0.000	0.000	0.000
21	A	1852	GLY	0	-0.013	-0.029	15.517	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	1853	VAL	0	-0.013	-0.012	16.397	0.015	0.015	0.000	0.000	0.000	0.000
23	A	1854	GLY	0	-0.019	-0.024	18.531	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	1855	SER	0	-0.093	-0.041	19.286	0.009	0.009	0.000	0.000	0.000	0.000
25	A	1856	PRO	0	0.016	-0.026	21.393	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	1857	LEU	0	-0.030	-0.006	19.441	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	1858	GLY	0	0.046	0.039	21.310	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	1859	ASP	-1	-0.871	-0.920	17.601	0.047	0.047	0.000	0.000	0.000	0.000
29	A	1860	VAL	0	-0.024	-0.002	15.262	0.016	0.016	0.000	0.000	0.000	0.000
30	A	1861	PRO	0	0.039	0.025	9.932	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	1862	ILE	0	0.037	0.019	11.635	0.033	0.033	0.000	0.000	0.000	0.000
32	A	1863	PHE	0	-0.014	-0.010	10.611	0.070	0.070	0.000	0.000	0.000	0.000
33	A	1864	ILE	0	0.004	0.003	10.528	-0.107	-0.107	0.000	0.000	0.000	0.000
34	A	1865	ALA	0	0.014	0.010	13.313	0.073	0.073	0.000	0.000	0.000	0.000
35	A	1866	MET	0	0.022	-0.006	16.826	0.002	0.002	0.000	0.000	0.000	0.000
36	A	1867	MET	0	-0.044	-0.015	14.346	0.022	0.022	0.000	0.000	0.000	0.000
37	A	1868	HIS	0	0.042	0.028	18.382	0.002	0.002	0.000	0.000	0.000	0.000
38	A	1869	PRO	0	0.008	-0.004	19.807	0.000	0.000	0.000	0.000	0.000	0.000
39	A	1870	THR	0	0.006	-0.003	20.886	0.002	0.002	0.000	0.000	0.000	0.000
40	A	1871	GLY	0	0.004	0.009	20.477	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	1872	VAL	0	0.041	0.021	16.839	0.015	0.015	0.000	0.000	0.000	0.000
42	A	1873	ALA	0	0.039	0.023	13.982	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	1874	ALA	0	-0.011	0.003	14.773	0.031	0.031	0.000	0.000	0.000	0.000
44	A	1875	GLN	0	-0.017	-0.016	16.824	0.010	0.010	0.000	0.000	0.000	0.000
45	A	1876	THR	0	-0.035	-0.027	13.204	0.001	0.001	0.000	0.000	0.000	0.000
46	A	1877	GLN	0	-0.070	-0.030	14.276	0.012	0.012	0.000	0.000	0.000	0.000
47	A	1878	LYS	1	0.894	0.950	8.565	0.526	0.526	0.000	0.000	0.000	0.000
48	A	1879	LEU	0	-0.005	0.020	8.367	0.227	0.227	0.000	0.000	0.000	0.000
49	A	1880	ARG	1	0.917	0.950	10.014	-0.764	-0.764	0.000	0.000	0.000	0.000
50	A	1881	VAL	0	0.023	0.005	11.171	0.034	0.034	0.000	0.000	0.000	0.000
51	A	1882	GLY	0	0.075	0.033	12.096	0.087	0.087	0.000	0.000	0.000	0.000
52	A	1883	ASP	-1	-0.796	-0.861	7.413	2.098	2.098	0.000	0.000	0.000	0.000
53	A	1884	ARG	1	0.801	0.863	7.323	-1.065	-1.065	0.000	0.000	0.000	0.000
54	A	1885	ILE	0	-0.022	-0.025	6.028	0.132	0.132	0.000	0.000	0.000	0.000
55	A	1886	VAL	0	0.004	0.034	2.738	-0.679	-0.021	0.215	-0.141	-0.732	0.000
56	A	1887	THR	0	0.004	-0.006	4.968	-0.201	-0.201	0.000	0.000	0.000	0.000
57	A	1888	ILE	0	-0.003	-0.012	6.956	0.012	0.012	0.000	0.000	0.000	0.000
58	A	1889	CYS	0	-0.060	-0.033	9.968	0.038	0.038	0.000	0.000	0.000	0.000
59	A	1890	GLY	0	0.004	0.013	9.271	0.050	0.050	0.000	0.000	0.000	0.000
60	A	1891	THR	0	-0.045	-0.020	10.196	0.004	0.004	0.000	0.000	0.000	0.000
61	A	1892	SER	0	0.009	0.001	8.516	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	1893	THR	0	-0.045	-0.064	8.893	0.040	0.040	0.000	0.000	0.000	0.000
63	A	1894	GLU	-1	-0.961	-0.971	10.304	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	1895	GLY	0	0.062	0.020	12.136	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	1896	MET	0	-0.083	-0.014	13.755	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	1897	THR	0	0.051	0.020	16.062	0.026	0.026	0.000	0.000	0.000	0.000
67	A	1898	HIS	0	0.015	-0.009	17.692	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	1899	THR	0	-0.017	-0.017	18.923	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	1900	GLN	0	0.007	0.010	18.185	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	1901	ALA	0	0.065	0.039	14.787	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	1902	VAL	0	-0.014	-0.015	16.365	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	1903	ASN	0	-0.019	-0.016	18.932	0.001	0.001	0.000	0.000	0.000	0.000
73	A	1904	LEU	0	0.019	0.026	14.048	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	1905	LEU	0	0.017	-0.005	13.297	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	1906	LYS	1	0.896	0.948	17.321	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	1907	ASN	0	-0.020	-0.005	20.827	0.009	0.009	0.000	0.000	0.000	0.000
77	A	1908	ALA	0	-0.001	0.024	17.651	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	1909	SER	0	0.008	-0.015	19.589	0.019	0.019	0.000	0.000	0.000	0.000
79	A	1910	GLY	0	0.045	0.029	20.044	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	1911	SER	0	-0.031	-0.026	15.842	0.036	0.036	0.000	0.000	0.000	0.000
81	A	1912	ILE	0	0.010	0.004	12.956	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	1913	GLU	-1	-0.769	-0.855	7.616	-0.952	-0.952	0.000	0.000	0.000	0.000
83	A	1914	MET	0	-0.014	-0.012	7.453	0.147	0.147	0.000	0.000	0.000	0.000
84	A	1915	GLN	0	0.007	0.015	2.492	-1.557	-0.975	0.484	-0.222	-0.843	0.000
85	A	1916	VAL	0	0.002	0.007	3.365	-0.367	0.383	0.049	-0.225	-0.575	-0.001
86	A	1917	VAL	0	0.044	0.024	2.193	-3.445	-1.598	7.077	-3.867	-5.058	-0.027
87	A	1918	ALA	0	0.010	-0.004	3.593	-1.613	-1.479	0.015	-0.021	-0.128	0.000
88	A	1919	GLY	0	0.016	0.011	6.735	-0.151	-0.151	0.000	0.000	0.000	0.000
89	A	1920	GLY	0	-0.031	-0.020	9.812	-0.088	-0.088	0.000	0.000	0.000	0.000
90	A	1921	ASP	-1	-0.848	-0.905	10.544	0.562	0.562	0.000	0.000	0.000	0.000
91	A	1922	VAL	0	0.003	0.012	11.521	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	1923	SER	0	-0.064	-0.057	14.320	-0.080	-0.080	0.000	0.000	0.000	0.000
93	A	1924	GLU	-1	-0.801	-0.867	14.579	0.588	0.588	0.000	0.000	0.000	0.000
94	A	1925	THR	0	-0.030	-0.005	16.851	0.034	0.034	0.000	0.000	0.000	0.000
95	A	1926	SER	0	-0.063	-0.035	16.853	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	1927	VAL	0	-0.034	-0.011	19.568	-0.028	-0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1832:LEU)