FMO DATABASE

FMODB ID: 898MY

Calculation Name: 2PPI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PPI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H2C0

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	125
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1001391.633824
FMO2-HF: Nuclear repulsion	951134.743275
FMO2-HF: Total energy	-50256.890549
FMO2-MP2: Total energy	-50401.26735

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:TYR)

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

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.
-0.764	1.482	0.027	-0.837	-1.437	0.001

Interaction energy analysis for fragmet #1(A:1:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.020

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	GLN	0	-0.037	-0.028	3.454	-0.915	1.331	0.027	-0.837	-1.437	0.001
4	A	4	SER	0	0.019	0.021	5.684	0.165	0.165	0.000	0.000	0.000	0.000
5	A	5	MET	0	-0.021	-0.011	9.271	0.016	0.016	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.029	0.007	11.914	0.029	0.029	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.010	-0.005	15.406	0.007	0.007	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.008	0.006	17.843	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.756	-0.864	21.285	-0.097	-0.097	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.006	-0.006	24.554	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.005	-0.002	27.082	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.008	0.006	27.598	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.044	0.020	29.619	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.054	0.029	31.817	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.776	0.865	28.131	0.085	0.085	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.006	0.003	32.174	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.012	0.017	34.739	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.967	0.979	35.173	0.055	0.055	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.027	-0.005	37.418	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.016	0.001	36.995	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.003	-0.007	40.529	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.051	-0.026	42.626	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.048	-0.027	39.668	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.789	0.892	45.200	0.030	0.030	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.902	-0.924	47.747	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.874	-0.929	47.069	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.005	-0.004	49.526	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.811	0.893	46.196	0.026	0.026	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.005	-0.017	42.034	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.031	0.002	45.926	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.815	-0.896	44.955	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.076	-0.042	48.457	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.061	0.041	51.063	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.024	-0.012	50.378	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.020	0.005	54.002	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.019	0.015	54.484	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.884	-0.949	58.745	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.048	-0.022	62.490	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.867	-0.931	58.576	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.844	-0.916	57.828	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.048	-0.027	52.665	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.000	0.012	52.148	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.012	-0.012	47.762	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.019	0.011	42.824	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.891	0.938	44.908	0.022	0.022	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.022	0.004	38.710	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.019	0.004	39.761	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.052	0.028	41.480	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.000	0.007	42.301	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.030	-0.010	38.035	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.005	0.006	39.394	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.006	-0.013	41.513	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.010	-0.004	41.790	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.059	0.052	43.917	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.031	0.019	46.373	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.843	0.910	38.833	0.032	0.032	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.051	-0.032	44.686	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.865	0.912	46.965	0.019	0.019	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.013	0.015	44.752	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.044	-0.025	43.800	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.048	-0.024	47.734	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.056	-0.013	51.230	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.028	0.046	49.875	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.074	-0.039	51.733	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.766	0.868	55.226	0.017	0.017	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.853	-0.929	54.453	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.870	-0.932	57.833	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.019	0.036	59.481	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.102	-0.055	56.485	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.015	-0.017	54.976	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.006	-0.021	49.982	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.805	0.883	53.480	0.015	0.015	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.001	-0.001	49.086	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.747	-0.881	53.491	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.031	-0.024	51.852	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.863	-0.929	56.482	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.025	0.000	58.280	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.033	-0.027	53.325	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.059	0.040	57.608	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.061	0.024	57.252	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.030	-0.009	56.707	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.079	0.030	54.240	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	MET	0	0.016	0.016	51.693	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.819	0.893	51.626	0.019	0.019	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.797	-0.877	51.359	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.024	-0.001	47.912	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.032	-0.022	47.209	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.735	-0.852	46.452	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.009	0.036	41.718	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.031	-0.009	42.403	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.039	-0.028	41.499	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.066	-0.066	41.236	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.033	-0.011	40.417	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.078	-0.038	41.380	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.013	0.003	44.585	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.777	0.865	47.841	0.026	0.026	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.017	-0.006	50.362	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.024	-0.011	53.493	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.905	-0.966	57.118	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.876	-0.925	59.518	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.008	-0.010	55.316	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.006	0.010	51.632	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.025	-0.008	54.493	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.872	-0.932	56.381	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.033	-0.021	51.015	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.010	-0.001	51.337	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.003	-0.001	52.178	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.016	0.005	52.954	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.006	-0.015	48.134	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.846	-0.906	48.671	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.011	0.006	50.386	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.046	-0.021	48.230	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.012	-0.001	45.773	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.032	-0.003	44.208	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.041	0.001	41.230	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.904	-0.957	39.135	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.002	0.011	42.127	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.889	0.925	44.961	0.022	0.022	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.029	-0.018	42.588	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.013	0.001	43.080	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	CYS	0	-0.060	-0.027	45.262	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.046	-0.043	48.515	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.984	-0.977	43.993	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.069	-0.028	45.820	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.027	0.004	50.845	0.001	0.001	0.000	0.000	0.000	0.000

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