FMO DATABASE

FMODB ID: QVYKY

Calculation Name: 2P2U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P2U

Chain ID: A

ChEMBL ID:

UniProt ID: Q72CZ5

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-949013.971608
FMO2-HF: Nuclear repulsion	888374.537735
FMO2-HF: Total energy	-60639.433873
FMO2-MP2: Total energy	-60814.387317

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:9:VAL)

Summations of interaction energy for fragment #1(A:9:VAL)

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.
-1.743	1.529	0.315	-1.376	-2.212	0.002

Interaction energy analysis for fragmet #1(A:9:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.021

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	11	VAL	0	-0.001	0.004	2.589	-1.789	1.302	0.317	-1.358	-2.051	0.002
4	A	12	ALA	0	-0.011	0.000	4.757	0.109	0.203	-0.001	-0.010	-0.083	0.000
5	A	13	ASP	-1	-0.830	-0.904	8.025	-0.211	-0.211	0.000	0.000	0.000	0.000
6	A	14	ILE	0	0.034	0.009	9.213	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	15	ARG	1	0.839	0.903	10.992	0.114	0.114	0.000	0.000	0.000	0.000
8	A	16	GLN	0	-0.039	-0.051	5.544	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	17	ALA	0	0.001	0.018	6.033	-0.130	-0.130	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.839	-0.913	8.139	-0.148	-0.148	0.000	0.000	0.000	0.000
11	A	19	GLY	0	0.019	0.026	7.544	0.049	0.049	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.078	0.033	4.437	-0.040	0.047	-0.001	-0.008	-0.078	0.000
13	A	21	LEU	0	-0.031	-0.017	5.984	0.102	0.102	0.000	0.000	0.000	0.000
14	A	22	ALA	0	-0.022	0.001	9.167	0.067	0.067	0.000	0.000	0.000	0.000
15	A	23	GLU	-1	-0.956	-0.983	5.942	0.423	0.423	0.000	0.000	0.000	0.000
16	A	24	ILE	0	0.025	0.023	6.041	0.072	0.072	0.000	0.000	0.000	0.000
17	A	25	ALA	0	0.016	0.013	9.424	0.058	0.058	0.000	0.000	0.000	0.000
18	A	26	THR	0	-0.072	-0.065	11.940	0.031	0.031	0.000	0.000	0.000	0.000
19	A	27	ILE	0	-0.029	-0.018	9.857	0.039	0.039	0.000	0.000	0.000	0.000
20	A	28	ASP	-1	-0.861	-0.938	12.951	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.851	0.938	15.035	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.970	0.990	15.699	-0.181	-0.181	0.000	0.000	0.000	0.000
23	A	31	VAL	0	0.094	0.034	14.854	0.003	0.003	0.000	0.000	0.000	0.000
24	A	32	GLY	0	0.037	0.032	17.700	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.993	-0.994	20.200	0.102	0.102	0.000	0.000	0.000	0.000
26	A	34	ILE	0	-0.033	-0.027	18.450	0.005	0.005	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.984	-1.003	20.603	0.059	0.059	0.000	0.000	0.000	0.000
28	A	36	ALA	0	-0.043	-0.004	23.634	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	37	GLN	0	0.040	0.008	24.892	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	38	MET	0	-0.016	0.006	24.745	0.001	0.001	0.000	0.000	0.000	0.000
31	A	39	ASN	0	-0.044	-0.047	26.959	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	40	GLU	-1	-0.886	-0.919	29.942	0.056	0.056	0.000	0.000	0.000	0.000
33	A	41	ALA	0	-0.025	-0.011	30.951	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	42	ILE	0	-0.030	-0.034	29.970	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	43	ASP	-1	-0.832	-0.897	33.498	0.030	0.030	0.000	0.000	0.000	0.000
36	A	44	ALA	0	0.030	0.018	35.409	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.083	-0.044	36.506	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.875	0.927	34.015	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	47	ALA	0	0.028	0.021	39.474	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	48	ARG	1	0.945	0.965	39.386	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	49	ALA	0	-0.039	-0.013	42.169	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	50	SER	0	0.055	0.014	43.683	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	51	GLN	0	-0.001	0.023	45.389	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.892	0.930	47.053	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	53	SER	0	0.027	0.006	48.109	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	54	ALA	0	0.019	0.030	49.884	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	55	PRO	0	0.040	0.005	51.352	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	56	LEU	0	0.008	0.006	52.030	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	57	LEU	0	-0.020	-0.012	49.926	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	58	ALA	0	-0.010	0.010	54.362	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	59	ARG	1	0.843	0.887	56.892	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.862	0.903	55.572	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	61	LYS	1	0.818	0.910	57.933	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	62	GLU	-1	-0.757	-0.853	59.704	0.015	0.015	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.068	-0.021	61.261	0.000	0.000	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.839	-0.909	58.769	0.013	0.013	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.817	-0.913	62.618	0.010	0.010	0.000	0.000	0.000	0.000
58	A	66	GLY	0	0.022	0.018	64.731	0.000	0.000	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.020	-0.009	66.118	0.000	0.000	0.000	0.000	0.000	0.000
60	A	68	ALA	0	-0.024	-0.001	65.744	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	69	THR	0	-0.008	-0.012	67.861	0.000	0.000	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.011	0.014	70.803	0.000	0.000	0.000	0.000	0.000	0.000
63	A	71	ALA	0	0.044	0.017	69.939	0.000	0.000	0.000	0.000	0.000	0.000
64	A	72	THR	0	-0.070	-0.056	70.303	0.000	0.000	0.000	0.000	0.000	0.000
65	A	73	LEU	0	-0.016	-0.009	73.036	0.000	0.000	0.000	0.000	0.000	0.000
66	A	74	ASN	0	0.013	0.011	75.438	0.000	0.000	0.000	0.000	0.000	0.000
67	A	75	LYS	1	0.863	0.957	71.507	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	76	THR	0	-0.060	-0.052	76.066	0.000	0.000	0.000	0.000	0.000	0.000
69	A	77	GLU	-1	-0.873	-0.928	79.114	0.008	0.008	0.000	0.000	0.000	0.000
70	A	78	MET	0	0.027	0.047	72.696	0.000	0.000	0.000	0.000	0.000	0.000
71	A	79	PHE	0	-0.030	-0.041	70.869	0.001	0.001	0.000	0.000	0.000	0.000
72	A	80	LYS	1	0.845	0.921	75.531	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	81	ASP	-1	-0.728	-0.812	77.367	0.008	0.008	0.000	0.000	0.000	0.000
74	A	82	ARG	1	0.766	0.850	73.479	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	83	LYS	1	0.943	0.988	71.146	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	84	SER	0	-0.020	-0.034	68.211	0.000	0.000	0.000	0.000	0.000	0.000
77	A	85	LEU	0	0.036	0.021	70.153	0.000	0.000	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.883	-0.951	67.926	0.015	0.015	0.000	0.000	0.000	0.000
79	A	87	LEU	0	0.003	0.001	67.572	0.000	0.000	0.000	0.000	0.000	0.000
80	A	88	GLY	0	-0.003	0.023	67.582	0.001	0.001	0.000	0.000	0.000	0.000
81	A	89	PHE	0	-0.050	-0.042	62.977	0.001	0.001	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.014	0.009	62.469	0.001	0.001	0.000	0.000	0.000	0.000
83	A	91	THR	0	-0.046	-0.014	63.859	0.000	0.000	0.000	0.000	0.000	0.000
84	A	92	ILE	0	0.027	0.027	64.599	0.000	0.000	0.000	0.000	0.000	0.000
85	A	93	GLY	0	0.012	-0.013	66.834	0.000	0.000	0.000	0.000	0.000	0.000
86	A	94	PHE	0	0.010	-0.003	67.179	0.000	0.000	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.969	0.984	60.131	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	96	LEU	0	0.007	0.005	66.197	0.000	0.000	0.000	0.000	0.000	0.000
89	A	97	SER	0	-0.007	0.001	61.424	0.000	0.000	0.000	0.000	0.000	0.000
90	A	98	THR	0	0.021	0.006	63.395	0.000	0.000	0.000	0.000	0.000	0.000
91	A	99	GLN	0	-0.007	-0.007	57.907	0.000	0.000	0.000	0.000	0.000	0.000
92	A	100	ILE	0	0.007	0.007	60.195	0.000	0.000	0.000	0.000	0.000	0.000
93	A	101	VAL	0	0.007	0.002	59.580	0.000	0.000	0.000	0.000	0.000	0.000
94	A	102	GLN	0	-0.066	-0.035	58.732	0.000	0.000	0.000	0.000	0.000	0.000
95	A	103	MET	0	0.047	0.019	61.595	0.000	0.000	0.000	0.000	0.000	0.000
96	A	104	SER	0	0.017	0.001	64.210	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	105	LYS	1	0.945	0.966	64.241	0.006	0.006	0.000	0.000	0.000	0.000
98	A	106	ILE	0	-0.025	-0.004	62.218	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	107	THR	0	0.068	0.025	57.406	0.001	0.001	0.000	0.000	0.000	0.000
100	A	108	LYS	1	1.061	1.007	51.484	0.009	0.009	0.000	0.000	0.000	0.000
101	A	109	ASP	-1	-0.863	-0.934	53.723	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	110	MET	0	-0.027	0.004	56.658	0.000	0.000	0.000	0.000	0.000	0.000
103	A	111	THR	0	-0.022	-0.007	59.198	0.000	0.000	0.000	0.000	0.000	0.000
104	A	112	LEU	0	0.017	0.006	53.732	0.000	0.000	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.795	-0.858	58.197	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	114	ARG	1	0.915	0.955	60.146	0.009	0.009	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.016	0.000	58.821	0.000	0.000	0.000	0.000	0.000	0.000
108	A	116	ARG	1	0.905	0.952	54.930	0.017	0.017	0.000	0.000	0.000	0.000
109	A	117	GLN	0	-0.059	-0.047	60.962	0.000	0.000	0.000	0.000	0.000	0.000
110	A	118	PHE	0	-0.067	-0.036	64.419	0.000	0.000	0.000	0.000	0.000	0.000
111	A	119	GLY	0	0.010	0.019	62.666	0.000	0.000	0.000	0.000	0.000	0.000
112	A	120	ILE	0	-0.044	-0.015	61.212	0.000	0.000	0.000	0.000	0.000	0.000
113	A	121	SER	0	-0.006	-0.005	57.215	0.000	0.000	0.000	0.000	0.000	0.000
114	A	122	GLU	-1	-0.848	-0.943	56.868	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.041	-0.016	57.440	0.001	0.001	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.080	-0.040	53.450	0.000	0.000	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.933	0.964	49.918	0.008	0.008	0.000	0.000	0.000	0.000
118	A	126	ILE	0	0.009	0.007	48.370	0.000	0.000	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.865	0.916	39.678	0.028	0.028	0.000	0.000	0.000	0.000
120	A	128	GLU	-1	-0.948	-0.962	44.652	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	129	ASP	-1	-0.851	-0.936	38.593	-0.037	-0.037	0.000	0.000	0.000	0.000
122	A	130	VAL	0	-0.029	0.013	38.316	0.000	0.000	0.000	0.000	0.000	0.000
123	A	131	ASN	0	0.058	0.020	38.789	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.877	0.902	31.984	0.059	0.059	0.000	0.000	0.000	0.000
125	A	133	GLU	-1	-0.792	-0.887	35.557	-0.059	-0.059	0.000	0.000	0.000	0.000
126	A	134	ALA	0	-0.025	-0.004	38.217	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	135	MET	0	-0.033	-0.006	37.629	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	136	GLN	0	-0.011	-0.015	33.933	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	137	GLY	0	0.016	0.019	36.867	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	138	TRP	0	-0.049	-0.024	39.593	0.003	0.003	0.000	0.000	0.000	0.000
131	A	139	PRO	0	0.023	0.024	38.933	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	140	ASP	-1	-0.769	-0.905	35.324	-0.089	-0.089	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.832	-0.912	38.501	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.900	0.954	41.777	0.053	0.053	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.036	-0.010	36.139	0.002	0.002	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.918	-0.950	39.297	-0.059	-0.059	0.000	0.000	0.000	0.000
137	A	145	MET	0	-0.011	-0.005	40.202	0.003	0.003	0.000	0.000	0.000	0.000
138	A	146	VAL	0	-0.084	-0.039	40.618	0.004	0.004	0.000	0.000	0.000	0.000
139	A	147	GLY	0	-0.029	0.001	39.742	0.001	0.001	0.000	0.000	0.000	0.000
140	A	148	LEU	0	-0.047	-0.026	35.996	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	149	LYS	1	0.967	0.970	30.708	0.099	0.099	0.000	0.000	0.000	0.000
142	A	150	ARG	1	0.820	0.896	31.423	0.084	0.084	0.000	0.000	0.000	0.000
143	A	151	ARG	1	0.915	0.965	23.388	0.139	0.139	0.000	0.000	0.000	0.000
144	A	152	THR	0	0.015	-0.011	26.885	0.003	0.003	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.062	-0.042	20.385	0.001	0.001	0.000	0.000	0.000	0.000
146	A	154	ASP	-1	-0.894	-0.927	20.520	-0.241	-0.241	0.000	0.000	0.000	0.000
147	A	155	ALA	0	-0.023	-0.017	17.353	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	156	PHE	0	-0.015	-0.008	9.019	0.005	0.005	0.000	0.000	0.000	0.000
149	A	157	TYR	0	-0.017	-0.007	14.243	0.004	0.004	0.000	0.000	0.000	0.000
150	A	158	ILE	0	-0.021	0.004	8.152	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.935	-0.988	12.607	-0.143	-0.143	0.000	0.000	0.000	0.000
152	A	160	ILE	0	-0.013	0.000	12.153	0.010	0.010	0.000	0.000	0.000	0.000
153	A	161	ASN	0	0.001	0.016	15.530	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:VAL)