FMO DATABASE

FMODB ID: LZ3V9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-592614.831545
FMO2-HF: Nuclear repulsion	557216.182061
FMO2-HF: Total energy	-35398.649483
FMO2-MP2: Total energy	-35498.066861

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.
-8.957	-2.219	6.624	-5.279	-8.085	-0.027

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 : -0.017 / q_NPA : -0.016

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	0.086	0.050	3.743	-1.920	0.042	-0.025	-0.837	-1.100	0.003
4	A	1835	VAL	0	-0.087	-0.058	5.436	0.447	0.447	0.000	0.000	0.000	0.000
5	A	1836	GLU	-1	-0.838	-0.922	8.963	-0.708	-0.708	0.000	0.000	0.000	0.000
6	A	1837	MET	0	-0.037	-0.020	12.221	0.114	0.114	0.000	0.000	0.000	0.000
7	A	1838	LYS	1	0.902	0.957	15.103	0.177	0.177	0.000	0.000	0.000	0.000
8	A	1839	LYS	1	0.779	0.880	18.690	0.102	0.102	0.000	0.000	0.000	0.000
9	A	1840	GLY	0	-0.013	0.007	20.607	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	1841	PRO	0	0.006	0.011	23.792	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	1842	THR	0	0.006	-0.029	24.451	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	1843	ASP	-1	-0.876	-0.914	24.190	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	1844	SER	0	-0.004	-0.016	21.632	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	1845	LEU	0	0.043	0.007	14.908	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	1846	GLY	0	-0.025	0.005	17.804	0.020	0.020	0.000	0.000	0.000	0.000
16	A	1847	ILE	0	0.016	0.005	13.345	0.038	0.038	0.000	0.000	0.000	0.000
17	A	1848	SER	0	-0.047	-0.012	17.261	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	1849	ILE	0	0.006	0.003	13.912	0.050	0.050	0.000	0.000	0.000	0.000
19	A	1850	ALA	0	-0.001	0.012	15.264	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	1851	GLY	0	0.043	0.023	15.029	0.021	0.021	0.000	0.000	0.000	0.000
21	A	1852	GLY	0	-0.004	-0.024	15.478	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	1853	VAL	0	-0.024	-0.014	16.356	0.019	0.019	0.000	0.000	0.000	0.000
23	A	1854	GLY	0	-0.021	-0.022	18.541	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	1855	SER	0	-0.103	-0.047	19.176	0.008	0.008	0.000	0.000	0.000	0.000
25	A	1856	PRO	0	0.020	-0.024	21.334	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	1857	LEU	0	-0.021	-0.003	19.271	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	1858	GLY	0	0.038	0.036	21.303	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	1859	ASP	-1	-0.869	-0.914	17.507	0.063	0.063	0.000	0.000	0.000	0.000
29	A	1860	VAL	0	-0.024	0.002	15.278	0.021	0.021	0.000	0.000	0.000	0.000
30	A	1861	PRO	0	0.041	0.024	10.016	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	1862	ILE	0	0.061	0.028	11.255	0.035	0.035	0.000	0.000	0.000	0.000
32	A	1863	PHE	0	-0.029	-0.020	10.348	0.087	0.087	0.000	0.000	0.000	0.000
33	A	1864	ILE	0	-0.003	0.003	10.441	-0.134	-0.134	0.000	0.000	0.000	0.000
34	A	1865	ALA	0	0.017	0.009	13.221	0.083	0.083	0.000	0.000	0.000	0.000
35	A	1866	MET	0	0.033	-0.005	16.707	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	1867	MET	0	-0.039	-0.010	14.783	0.017	0.017	0.000	0.000	0.000	0.000
37	A	1868	HIS	0	0.024	0.024	18.384	0.004	0.004	0.000	0.000	0.000	0.000
38	A	1869	PRO	0	0.010	-0.001	19.816	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	1870	THR	0	0.020	0.000	20.888	0.000	0.000	0.000	0.000	0.000	0.000
40	A	1871	GLY	0	-0.017	0.000	20.651	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	1872	VAL	0	0.044	0.022	17.046	0.016	0.016	0.000	0.000	0.000	0.000
42	A	1873	ALA	0	0.051	0.026	14.178	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	1874	ALA	0	-0.007	0.003	14.841	0.034	0.034	0.000	0.000	0.000	0.000
44	A	1875	GLN	0	-0.011	-0.015	16.823	0.009	0.009	0.000	0.000	0.000	0.000
45	A	1876	THR	0	-0.046	-0.037	13.337	0.004	0.004	0.000	0.000	0.000	0.000
46	A	1877	GLN	0	-0.067	-0.030	14.273	0.012	0.012	0.000	0.000	0.000	0.000
47	A	1878	LYS	1	0.883	0.948	8.520	0.593	0.593	0.000	0.000	0.000	0.000
48	A	1879	LEU	0	-0.015	0.006	8.567	0.248	0.248	0.000	0.000	0.000	0.000
49	A	1880	ARG	1	0.894	0.939	10.028	-0.866	-0.866	0.000	0.000	0.000	0.000
50	A	1881	VAL	0	0.021	0.011	11.177	0.041	0.041	0.000	0.000	0.000	0.000
51	A	1882	GLY	0	0.087	0.034	12.105	0.092	0.092	0.000	0.000	0.000	0.000
52	A	1883	ASP	-1	-0.822	-0.912	7.390	2.123	2.123	0.000	0.000	0.000	0.000
53	A	1884	ARG	1	0.869	0.922	7.317	-1.237	-1.237	0.000	0.000	0.000	0.000
54	A	1885	ILE	0	-0.028	-0.025	5.805	0.168	0.168	0.000	0.000	0.000	0.000
55	A	1886	VAL	0	0.009	0.043	3.114	-0.669	0.001	0.097	-0.137	-0.629	0.000
56	A	1887	THR	0	0.012	0.002	4.955	-0.253	-0.253	0.000	0.000	0.000	0.000
57	A	1888	ILE	0	0.009	-0.010	6.880	0.021	0.021	0.000	0.000	0.000	0.000
58	A	1889	CYS	0	-0.077	-0.044	9.936	0.046	0.046	0.000	0.000	0.000	0.000
59	A	1890	GLY	0	0.022	0.027	9.294	0.063	0.063	0.000	0.000	0.000	0.000
60	A	1891	THR	0	-0.045	-0.023	10.206	0.006	0.006	0.000	0.000	0.000	0.000
61	A	1892	SER	0	0.017	0.010	8.404	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	1893	THR	0	-0.058	-0.071	8.662	0.064	0.064	0.000	0.000	0.000	0.000
63	A	1894	GLU	-1	-0.953	-0.967	9.840	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	1895	GLY	0	0.049	0.008	12.052	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	1896	MET	0	-0.069	-0.008	13.768	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	1897	THR	0	0.041	0.023	15.916	0.031	0.031	0.000	0.000	0.000	0.000
67	A	1898	HIS	0	0.020	0.000	17.619	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	1899	THR	0	-0.015	-0.014	18.695	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	1900	GLN	0	-0.003	-0.004	18.148	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	1901	ALA	0	0.069	0.040	14.699	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	1902	VAL	0	-0.004	-0.011	16.268	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	1903	ASN	0	-0.013	-0.012	18.841	0.001	0.001	0.000	0.000	0.000	0.000
73	A	1904	LEU	0	0.012	0.020	14.167	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	1905	LEU	0	0.029	0.006	13.238	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	1906	LYS	1	0.907	0.953	17.292	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	1907	ASN	0	-0.025	-0.004	20.813	0.010	0.010	0.000	0.000	0.000	0.000
77	A	1908	ALA	0	0.004	0.026	17.708	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	1909	SER	0	0.016	-0.003	19.594	0.022	0.022	0.000	0.000	0.000	0.000
79	A	1910	GLY	0	0.045	0.027	20.093	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	1911	SER	0	-0.033	-0.038	16.056	0.040	0.040	0.000	0.000	0.000	0.000
81	A	1912	ILE	0	0.016	0.012	13.007	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	1913	GLU	-1	-0.774	-0.858	8.032	-1.175	-1.175	0.000	0.000	0.000	0.000
83	A	1914	MET	0	-0.027	-0.014	7.789	0.165	0.165	0.000	0.000	0.000	0.000
84	A	1915	GLN	0	-0.007	-0.009	2.499	-2.677	-1.524	0.462	-0.543	-1.072	-0.003
85	A	1916	VAL	0	0.002	0.009	3.594	-0.306	0.401	0.029	-0.190	-0.547	-0.001
86	A	1917	VAL	0	0.038	0.017	2.240	-2.707	-0.588	6.046	-3.557	-4.609	-0.026
87	A	1918	ALA	0	0.001	-0.007	3.602	-1.838	-1.711	0.015	-0.015	-0.128	0.000
88	A	1919	GLY	0	0.016	0.008	6.749	-0.119	-0.119	0.000	0.000	0.000	0.000
89	A	1920	GLY	0	-0.035	-0.021	9.825	-0.096	-0.096	0.000	0.000	0.000	0.000
90	A	1921	ASP	-1	-0.834	-0.909	10.637	0.576	0.576	0.000	0.000	0.000	0.000
91	A	1922	VAL	0	-0.008	0.005	11.807	-0.102	-0.102	0.000	0.000	0.000	0.000
92	A	1923	SER	0	-0.073	-0.052	14.408	-0.105	-0.105	0.000	0.000	0.000	0.000
93	A	1924	GLU	-1	-0.900	-0.948	14.112	0.726	0.726	0.000	0.000	0.000	0.000
94	A	1925	THR	0	0.005	0.018	16.949	0.037	0.037	0.000	0.000	0.000	0.000
95	A	1926	SER	0	-0.044	-0.018	17.079	-0.040	-0.040	0.000	0.000	0.000	0.000
96	A	1927	VAL	0	-0.044	-0.014	19.660	-0.033	-0.033	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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