FMO DATABASE

FMODB ID: MV1LZ

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	OptAll
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	-593521.852341
FMO2-HF: Nuclear repulsion	558122.554537
FMO2-HF: Total energy	-35399.297804
FMO2-MP2: Total energy	-35498.70648

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.
-7.301	-0.771	6.02	-4.906	-7.641	-0.032

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 : -0.018 / q_NPA : -0.013

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	0.045	0.021	3.883	-1.052	0.722	-0.010	-0.691	-1.072	0.001
4	A	1835	VAL	0	-0.072	-0.045	5.072	0.307	0.356	-0.001	-0.003	-0.045	0.000
5	A	1836	GLU	-1	-0.800	-0.882	8.791	-0.410	-0.410	0.000	0.000	0.000	0.000
6	A	1837	MET	0	-0.036	-0.008	10.788	0.074	0.074	0.000	0.000	0.000	0.000
7	A	1838	LYS	1	0.909	0.940	14.799	0.175	0.175	0.000	0.000	0.000	0.000
8	A	1839	LYS	1	0.810	0.914	18.441	0.081	0.081	0.000	0.000	0.000	0.000
9	A	1840	GLY	0	0.009	0.015	20.079	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	1841	PRO	0	-0.003	0.007	23.371	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	1842	THR	0	0.027	-0.022	23.921	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	1843	ASP	-1	-0.884	-0.904	24.023	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	1844	SER	0	-0.014	-0.032	21.167	0.003	0.003	0.000	0.000	0.000	0.000
14	A	1845	LEU	0	0.056	0.017	14.795	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	1846	GLY	0	-0.029	0.006	17.610	0.011	0.011	0.000	0.000	0.000	0.000
16	A	1847	ILE	0	0.014	0.010	13.699	0.028	0.028	0.000	0.000	0.000	0.000
17	A	1848	SER	0	-0.055	-0.027	17.068	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	1849	ILE	0	-0.003	0.005	13.757	0.037	0.037	0.000	0.000	0.000	0.000
19	A	1850	ALA	0	0.005	0.017	15.534	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	1851	GLY	0	0.069	0.032	15.164	0.024	0.024	0.000	0.000	0.000	0.000
21	A	1852	GLY	0	-0.011	-0.021	15.482	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	1853	VAL	0	0.004	-0.005	16.440	0.014	0.014	0.000	0.000	0.000	0.000
23	A	1854	GLY	0	-0.018	-0.023	18.715	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	1855	SER	0	-0.082	-0.040	19.396	0.007	0.007	0.000	0.000	0.000	0.000
25	A	1856	PRO	0	0.013	-0.023	21.557	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	1857	LEU	0	-0.035	-0.006	19.776	0.000	0.000	0.000	0.000	0.000	0.000
27	A	1858	GLY	0	0.033	0.033	21.934	0.002	0.002	0.000	0.000	0.000	0.000
28	A	1859	ASP	-1	-0.870	-0.921	18.060	0.054	0.054	0.000	0.000	0.000	0.000
29	A	1860	VAL	0	-0.016	0.004	15.530	0.017	0.017	0.000	0.000	0.000	0.000
30	A	1861	PRO	0	0.034	0.006	10.038	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	1862	ILE	0	0.006	0.016	11.635	0.035	0.035	0.000	0.000	0.000	0.000
32	A	1863	PHE	0	0.019	0.002	10.517	0.069	0.069	0.000	0.000	0.000	0.000
33	A	1864	ILE	0	0.000	-0.007	10.242	-0.099	-0.099	0.000	0.000	0.000	0.000
34	A	1865	ALA	0	0.037	0.021	13.124	0.065	0.065	0.000	0.000	0.000	0.000
35	A	1866	MET	0	-0.003	-0.009	16.581	0.000	0.000	0.000	0.000	0.000	0.000
36	A	1867	MET	0	-0.043	-0.012	14.006	0.021	0.021	0.000	0.000	0.000	0.000
37	A	1868	HIS	0	0.036	0.024	18.050	0.002	0.002	0.000	0.000	0.000	0.000
38	A	1869	PRO	0	0.001	-0.011	19.772	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	1870	THR	0	0.006	-0.001	20.852	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	1871	GLY	0	0.005	0.011	20.510	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	1872	VAL	0	0.041	0.016	16.763	0.016	0.016	0.000	0.000	0.000	0.000
42	A	1873	ALA	0	0.033	0.014	13.621	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	1874	ALA	0	0.002	0.015	14.253	0.029	0.029	0.000	0.000	0.000	0.000
44	A	1875	GLN	0	0.007	-0.003	16.664	0.002	0.002	0.000	0.000	0.000	0.000
45	A	1876	THR	0	-0.038	-0.026	12.876	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	1877	GLN	0	-0.045	-0.022	14.003	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	1878	LYS	1	0.856	0.924	7.934	0.764	0.764	0.000	0.000	0.000	0.000
48	A	1879	LEU	0	0.010	0.025	7.977	0.163	0.163	0.000	0.000	0.000	0.000
49	A	1880	ARG	1	0.904	0.934	10.103	-0.631	-0.631	0.000	0.000	0.000	0.000
50	A	1881	VAL	0	0.026	0.008	11.380	0.031	0.031	0.000	0.000	0.000	0.000
51	A	1882	GLY	0	0.072	0.039	12.293	0.074	0.074	0.000	0.000	0.000	0.000
52	A	1883	ASP	-1	-0.781	-0.849	7.662	1.736	1.736	0.000	0.000	0.000	0.000
53	A	1884	ARG	1	0.804	0.862	7.713	-0.974	-0.974	0.000	0.000	0.000	0.000
54	A	1885	ILE	0	-0.016	-0.018	6.085	0.131	0.131	0.000	0.000	0.000	0.000
55	A	1886	VAL	0	-0.010	0.019	3.306	-0.428	0.032	0.028	-0.082	-0.406	0.000
56	A	1887	THR	0	-0.024	-0.038	5.372	-0.161	-0.161	0.000	0.000	0.000	0.000
57	A	1888	ILE	0	0.026	-0.004	7.079	0.055	0.055	0.000	0.000	0.000	0.000
58	A	1889	CYS	0	-0.069	-0.027	10.181	0.030	0.030	0.000	0.000	0.000	0.000
59	A	1890	GLY	0	0.001	0.005	9.517	0.034	0.034	0.000	0.000	0.000	0.000
60	A	1891	THR	0	-0.054	-0.021	10.450	0.001	0.001	0.000	0.000	0.000	0.000
61	A	1892	SER	0	0.014	-0.001	8.669	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	1893	THR	0	-0.018	-0.053	8.885	0.026	0.026	0.000	0.000	0.000	0.000
63	A	1894	GLU	-1	-0.901	-0.953	10.558	0.018	0.018	0.000	0.000	0.000	0.000
64	A	1895	GLY	0	-0.013	0.002	12.350	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	1896	MET	0	-0.068	-0.014	13.883	0.000	0.000	0.000	0.000	0.000	0.000
66	A	1897	THR	0	0.046	0.015	16.223	0.023	0.023	0.000	0.000	0.000	0.000
67	A	1898	HIS	0	-0.008	-0.012	17.648	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	1899	THR	0	0.000	-0.013	18.794	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	1900	GLN	0	0.019	0.023	18.371	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	1901	ALA	0	0.075	0.047	14.505	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	1902	VAL	0	-0.019	-0.012	16.231	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	1903	ASN	0	0.003	-0.019	18.895	0.002	0.002	0.000	0.000	0.000	0.000
73	A	1904	LEU	0	0.019	0.025	14.075	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	1905	LEU	0	0.005	-0.008	13.403	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	1906	LYS	1	0.844	0.937	17.395	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	1907	ASN	0	-0.020	-0.010	20.807	0.006	0.006	0.000	0.000	0.000	0.000
77	A	1908	ALA	0	0.017	0.023	17.345	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	1909	SER	0	0.015	-0.015	19.305	0.018	0.018	0.000	0.000	0.000	0.000
79	A	1910	GLY	0	0.049	0.032	19.650	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	1911	SER	0	-0.087	-0.087	16.005	0.021	0.021	0.000	0.000	0.000	0.000
81	A	1912	ILE	0	-0.039	-0.003	12.705	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	1913	GLU	-1	-0.718	-0.816	7.371	-0.860	-0.860	0.000	0.000	0.000	0.000
83	A	1914	MET	0	-0.004	-0.001	7.436	0.165	0.165	0.000	0.000	0.000	0.000
84	A	1915	GLN	0	-0.032	0.005	2.529	-1.732	-1.055	0.420	-0.252	-0.844	0.000
85	A	1916	VAL	0	0.001	0.007	3.134	-0.546	0.347	0.122	-0.290	-0.725	-0.002
86	A	1917	VAL	0	0.042	0.015	2.215	-3.677	-1.118	5.457	-3.547	-4.469	-0.031
87	A	1918	ALA	0	0.017	0.004	3.899	-1.436	-1.318	0.004	-0.041	-0.080	0.000
88	A	1919	GLY	0	0.015	0.004	7.122	-0.062	-0.062	0.000	0.000	0.000	0.000
89	A	1920	GLY	0	-0.030	-0.016	10.116	-0.102	-0.102	0.000	0.000	0.000	0.000
90	A	1921	ASP	-1	-0.833	-0.899	10.838	0.538	0.538	0.000	0.000	0.000	0.000
91	A	1922	VAL	0	-0.010	0.008	11.659	-0.084	-0.084	0.000	0.000	0.000	0.000
92	A	1923	SER	0	-0.060	-0.053	14.555	-0.066	-0.066	0.000	0.000	0.000	0.000
93	A	1924	GLU	-1	-0.814	-0.850	14.886	0.516	0.516	0.000	0.000	0.000	0.000
94	A	1925	THR	0	-0.032	-0.029	17.662	0.011	0.011	0.000	0.000	0.000	0.000
95	A	1926	SER	0	-0.050	-0.033	16.945	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	1927	VAL	0	-0.055	-0.016	19.638	-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)