FMO DATABASE

FMODB ID: J38Q9

Calculation Name: 1IPI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IPI

Chain ID: A

ChEMBL ID:

UniProt ID: E7FHX4

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:

Apendix: None

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	114
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-928166.350353
FMO2-HF: Nuclear repulsion	884093.508966
FMO2-HF: Total energy	-44072.841387
FMO2-MP2: Total energy	-44203.217795

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.
-0.038	1.299	-0.002	-0.512	-0.823	0.003

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 : 0.041 / q_NPA : 0.009

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	3	ARG	1	0.823	0.907	3.660	-0.663	0.581	-0.001	-0.507	-0.736	0.003
4	A	4	LYS	1	1.005	0.981	6.446	1.058	1.058	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.059	0.029	8.941	-0.022	-0.022	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.036	0.014	8.223	0.077	0.077	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.062	-0.026	10.299	0.124	0.124	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.032	0.012	13.278	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.726	-0.851	9.820	0.047	0.047	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.952	0.980	10.248	-0.585	-0.585	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.811	-0.862	14.850	0.126	0.126	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.022	0.012	17.455	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.020	0.007	13.974	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.814	0.892	18.230	-0.337	-0.337	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.026	-0.010	20.884	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.020	0.009	20.332	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.744	-0.849	19.896	0.283	0.283	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.911	0.956	23.882	-0.165	-0.165	0.000	0.000	0.000	0.000
19	A	19	HIS	1	0.786	0.873	26.408	-0.109	-0.109	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.039	0.026	27.422	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.074	-0.031	23.595	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.047	0.035	22.288	0.018	0.018	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.035	-0.038	17.049	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.006	0.015	14.708	0.052	0.052	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.893	0.922	6.401	-0.725	-0.725	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.049	-0.038	10.154	0.111	0.111	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.036	0.009	6.547	-0.159	-0.159	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.045	0.022	4.796	0.000	0.093	-0.001	-0.005	-0.087	0.000
29	A	29	SER	0	-0.034	-0.002	6.148	0.163	0.163	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.949	0.967	8.225	0.397	0.397	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.946	0.973	11.147	0.090	0.090	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.066	0.058	13.713	-0.035	-0.035	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.850	-0.892	11.343	-0.264	-0.264	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.009	-0.017	12.392	0.094	0.094	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.005	0.000	15.219	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.011	-0.007	17.831	0.040	0.040	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.025	0.006	21.014	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.030	0.000	24.674	0.013	0.013	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.037	0.038	27.896	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	LYN	0	-0.004	0.017	30.074	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.832	0.922	27.749	-0.051	-0.051	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.055	0.022	24.585	0.016	0.016	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.039	-0.012	22.332	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.017	0.005	19.226	0.025	0.025	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.014	0.003	18.028	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.733	-0.817	15.285	-0.245	-0.245	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.030	-0.033	14.404	0.033	0.033	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.818	0.887	13.828	0.234	0.234	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.029	-0.018	15.014	0.042	0.042	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.008	0.001	17.714	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.960	0.972	18.279	0.069	0.069	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.852	0.946	22.390	0.096	0.096	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.773	-0.878	25.015	-0.039	-0.039	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.027	-0.007	26.101	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.043	-0.033	19.140	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.027	0.022	22.081	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.010	-0.003	20.219	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.055	0.021	20.291	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.897	0.907	20.668	0.115	0.115	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.924	0.961	16.541	0.307	0.307	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.795	-0.872	15.162	-0.338	-0.338	0.000	0.000	0.000	0.000
62	A	62	MET	0	0.008	0.015	17.643	0.023	0.023	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.033	0.021	21.065	0.016	0.016	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.716	0.808	13.744	0.282	0.282	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.002	0.004	18.406	0.017	0.017	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.027	0.028	19.345	0.024	0.024	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.785	-0.844	20.901	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.033	-0.036	17.377	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.001	-0.036	20.167	0.022	0.022	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.856	0.908	22.298	0.067	0.067	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.809	0.895	21.403	0.052	0.052	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.028	-0.022	19.910	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.057	0.044	22.779	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.030	-0.016	24.080	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.000	-0.009	25.025	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.009	0.012	22.564	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.004	-0.008	21.955	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.021	0.002	19.327	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.002	-0.004	19.349	0.017	0.017	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.009	-0.014	19.380	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.839	0.904	19.658	-0.088	-0.088	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.041	0.018	21.009	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.026	-0.028	19.446	0.015	0.015	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.000	-0.009	23.755	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.022	0.031	26.828	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.011	0.010	25.866	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	TRP	0	-0.052	-0.051	17.602	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.817	0.927	24.427	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.010	-0.009	22.035	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.016	0.011	24.953	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.879	-0.929	25.153	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.049	-0.031	23.385	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.059	0.027	26.628	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.028	0.004	27.864	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.917	0.947	28.911	0.032	0.032	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.004	0.011	27.447	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.799	-0.888	25.116	-0.118	-0.118	0.000	0.000	0.000	0.000
98	A	98	LYN	0	-0.022	0.002	23.225	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.015	0.008	24.005	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.010	-0.005	25.533	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.003	0.019	24.099	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.057	0.004	26.387	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.015	0.016	27.963	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.022	0.002	29.261	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.044	-0.012	29.371	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.024	0.003	28.813	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.005	0.015	29.234	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.020	-0.024	28.633	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.017	-0.007	24.113	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.782	-0.875	28.119	0.067	0.067	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.010	0.014	31.693	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.017	0.007	25.443	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.083	-0.032	26.873	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.052	0.032	30.660	0.000	0.000	0.000	0.000	0.000	0.000

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