FMO DATABASE

FMODB ID: 8219Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-927989.567041
FMO2-HF: Nuclear repulsion	883917.665314
FMO2-HF: Total energy	-44071.901727
FMO2-MP2: Total energy	-44202.38589

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.
-0.397	0.962	-0.006	-0.57	-0.783	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 : 0.028 / q_NPA : 0.006

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	0.870	0.942	3.634	-0.382	0.977	-0.006	-0.570	-0.783	0.003
4	A	4	LYS	1	0.985	0.973	6.356	0.804	0.804	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.049	0.023	9.106	-0.043	-0.043	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.054	0.034	8.276	0.035	0.035	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.026	-0.026	10.410	0.069	0.069	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.001	0.002	13.423	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.780	-0.911	11.068	-0.112	-0.112	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.945	0.976	9.534	-0.499	-0.499	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.838	-0.908	14.895	0.101	0.101	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.025	0.012	17.700	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.022	0.009	14.397	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.956	0.990	18.606	-0.242	-0.242	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.036	-0.016	21.092	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.034	0.001	20.647	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.875	-0.930	20.117	0.198	0.198	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.879	0.944	24.055	-0.114	-0.114	0.000	0.000	0.000	0.000
19	A	19	HIS	1	0.832	0.916	26.666	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.044	0.034	27.645	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.083	-0.030	23.808	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.047	0.038	22.649	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.021	-0.040	17.338	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.015	0.026	14.698	0.038	0.038	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.908	0.951	8.092	-0.531	-0.531	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.057	-0.045	10.436	0.069	0.069	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.030	0.018	6.331	-0.106	-0.106	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.007	0.009	5.329	-0.341	-0.341	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.017	-0.010	5.262	0.078	0.078	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.954	0.965	7.934	0.421	0.421	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.917	0.981	10.936	0.150	0.150	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.078	0.058	13.583	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.804	-0.870	11.532	-0.278	-0.278	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.034	-0.027	12.914	0.064	0.064	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.001	0.008	15.666	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.007	-0.008	18.197	0.029	0.029	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.046	0.015	21.381	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.049	-0.003	24.787	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.031	0.029	28.032	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	LYN	0	0.015	0.029	30.295	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.900	0.972	27.820	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.058	0.022	24.553	0.011	0.011	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.029	0.000	22.744	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.004	0.017	19.511	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.020	-0.016	18.356	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.790	-0.889	14.902	-0.257	-0.257	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.025	-0.030	14.561	0.031	0.031	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.843	0.917	14.866	0.182	0.182	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.036	-0.010	14.844	0.034	0.034	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.007	0.001	17.433	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.963	0.970	18.122	0.026	0.026	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.932	0.981	22.097	0.078	0.078	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.796	-0.883	24.843	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.056	-0.051	25.929	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.051	-0.030	19.075	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.025	0.033	22.125	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.010	-0.007	19.971	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.038	-0.011	20.140	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.952	0.942	21.071	0.113	0.113	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.899	0.949	16.367	0.249	0.249	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.798	-0.895	15.352	-0.291	-0.291	0.000	0.000	0.000	0.000
62	A	62	MET	0	0.037	0.032	17.592	0.013	0.013	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.023	0.024	20.935	0.013	0.013	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.752	0.869	13.741	0.294	0.294	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.020	-0.015	18.325	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.025	0.013	19.294	0.017	0.017	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.782	-0.873	20.895	-0.075	-0.075	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.035	-0.037	16.424	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.015	-0.009	20.237	0.018	0.018	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.852	0.954	22.591	0.079	0.079	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.841	0.907	21.739	0.079	0.079	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.044	-0.029	20.159	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.047	0.039	23.151	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.026	-0.026	24.187	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.017	-0.020	25.197	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.022	0.010	22.645	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.047	0.007	21.945	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.017	0.007	19.689	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.012	-0.013	19.656	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.004	-0.011	19.518	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.877	0.947	19.242	-0.076	-0.076	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.003	-0.002	21.127	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.005	-0.027	19.852	0.011	0.011	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.003	-0.008	23.904	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.011	0.022	26.863	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.011	0.000	25.957	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	TRP	0	-0.067	-0.050	17.979	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.842	0.953	24.621	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.018	-0.005	22.504	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.044	0.028	25.226	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.898	-0.933	25.565	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.047	-0.034	23.465	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.062	0.022	26.618	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.024	-0.010	27.592	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.948	0.968	28.657	0.034	0.034	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.022	0.020	27.095	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.849	-0.935	25.599	-0.104	-0.104	0.000	0.000	0.000	0.000
98	A	98	LYN	0	-0.006	0.023	22.790	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.010	0.003	24.239	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.030	0.020	25.479	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.007	0.005	24.489	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.061	0.014	26.481	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.026	-0.006	28.027	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.051	0.000	29.362	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.048	0.005	29.690	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.010	-0.002	28.857	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.010	0.000	29.320	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.019	0.006	28.874	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.029	-0.007	25.416	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.883	-0.965	28.381	0.045	0.045	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.044	0.028	31.820	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.054	-0.020	26.071	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.111	-0.049	27.278	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.010	0.016	31.232	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)