FMO DATABASE

FMODB ID: NNVQQ

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1005492.533702
FMO2-HF: Nuclear repulsion	955235.341842
FMO2-HF: Total energy	-50257.19186
FMO2-MP2: Total energy	-50401.601778

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.
-2.135	0.591	0.126	-1.156	-1.695	-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 : -0.006 / q_NPA : -0.017

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

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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	-0.040	-0.030	3.091	-2.408	0.318	0.126	-1.156	-1.695	-0.001
4	A	4	SER	0	-0.002	0.002	5.515	0.339	0.339	0.000	0.000	0.000	0.000
5	A	5	MET	0	-0.004	0.004	9.173	-0.007	-0.007	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.020	0.006	11.891	0.037	0.037	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.006	-0.002	15.494	0.012	0.012	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.003	-0.001	17.775	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.736	-0.861	21.362	-0.119	-0.119	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.007	0.007	24.826	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.012	-0.003	27.484	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.017	0.014	27.614	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.037	0.023	29.644	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.109	0.048	31.790	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.730	0.865	28.029	0.103	0.103	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.002	-0.001	32.419	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.020	0.016	34.752	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.930	0.946	34.842	0.071	0.071	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.005	0.013	37.618	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.018	0.002	36.860	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.002	-0.007	40.619	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.034	-0.023	42.577	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.076	-0.040	39.333	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.800	0.890	44.721	0.040	0.040	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.864	-0.929	47.519	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.881	-0.899	47.246	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.048	-0.030	49.674	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.825	0.879	45.944	0.029	0.029	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.014	-0.008	42.169	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.046	0.001	45.874	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.808	-0.896	46.048	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.057	-0.041	48.594	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.060	0.038	50.817	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.008	-0.004	50.470	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.009	-0.001	53.892	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.008	0.008	54.722	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.850	-0.937	58.991	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.024	-0.007	62.660	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.852	-0.912	58.354	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.814	-0.900	57.781	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.044	-0.024	52.718	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.005	0.012	52.047	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.005	-0.027	47.084	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.017	-0.007	42.392	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.896	0.957	44.887	0.029	0.029	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.022	-0.004	39.030	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.013	0.014	39.794	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.046	0.028	41.585	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.015	0.018	42.495	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.040	-0.013	38.019	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.011	0.007	39.750	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.011	-0.010	41.486	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.003	-0.006	42.009	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.053	0.059	44.195	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.044	0.021	46.633	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.820	0.895	39.228	0.049	0.049	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.051	-0.037	44.911	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.843	0.902	47.163	0.028	0.028	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.015	0.004	44.820	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.031	-0.021	43.934	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.067	-0.031	47.953	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.053	-0.011	51.487	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.023	0.022	50.044	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.065	-0.019	52.102	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.769	0.868	55.459	0.024	0.024	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.852	-0.926	54.282	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.875	-0.934	57.533	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.018	0.026	59.352	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.101	-0.054	56.260	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.002	-0.006	54.927	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.010	-0.016	50.241	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.784	0.868	53.617	0.020	0.020	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.019	-0.004	49.359	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.735	-0.865	53.739	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.007	-0.017	51.657	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.871	-0.936	56.267	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.037	-0.006	58.196	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.040	-0.020	53.299	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.053	0.040	57.492	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.015	-0.006	57.343	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.037	-0.011	56.545	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.078	0.029	54.089	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	MET	0	0.007	0.013	51.725	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.811	0.891	51.621	0.026	0.026	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.780	-0.878	51.215	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.003	0.002	47.780	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.025	-0.013	47.137	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.726	-0.851	46.413	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.017	0.030	41.901	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.026	-0.016	42.539	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.044	-0.022	41.670	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.061	-0.064	41.345	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.028	-0.005	40.361	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.077	-0.038	41.291	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.027	0.012	44.626	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.756	0.862	48.008	0.036	0.036	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.020	-0.010	50.443	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.022	-0.017	53.675	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.898	-0.960	57.183	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.880	-0.910	59.533	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.002	-0.014	55.451	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.008	-0.002	51.642	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.007	-0.012	54.459	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.878	-0.937	56.258	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.016	-0.012	50.853	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.008	0.001	51.431	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.005	-0.001	52.233	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.029	0.007	53.018	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.011	-0.013	48.169	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.819	-0.898	48.756	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.042	-0.007	50.404	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.013	-0.008	48.099	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.014	-0.008	45.868	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.018	0.006	44.076	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.031	0.003	41.430	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.904	-0.940	38.970	-0.055	-0.055	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.015	0.018	42.166	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.866	0.911	45.076	0.037	0.037	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.024	-0.022	42.653	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.007	-0.003	43.199	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	CYS	0	-0.052	-0.034	45.365	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.064	-0.040	48.323	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.994	-0.986	43.719	-0.047	-0.047	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.064	-0.031	45.679	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.036	0.000	50.671	0.002	0.002	0.000	0.000	0.000	0.000

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