FMO DATABASE

FMODB ID: 5233Z

Calculation Name: 2P23-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P23

Chain ID: A

ChEMBL ID:

UniProt ID: O95750

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:

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	136
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1251815.906001
FMO2-HF: Nuclear repulsion	1197157.404183
FMO2-HF: Total energy	-54658.501818
FMO2-MP2: Total energy	-54814.727176

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:40:ASP)

Summations of interaction energy for fragment #1(A:40:ASP)

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.
-12.24	-10.115	0.121	-0.974	-1.273	0.003

Interaction energy analysis for fragmet #1(A:40:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.933 / q_NPA : -0.970

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	42	ILE	0	0.030	0.039	3.832	-0.100	1.352	-0.006	-0.750	-0.696	0.002
4	A	43	ARG	1	0.817	0.896	6.064	-33.958	-33.958	0.000	0.000	0.000	0.000
5	A	44	LEU	0	0.058	0.051	8.572	-0.996	-0.996	0.000	0.000	0.000	0.000
6	A	45	ARG	1	0.857	0.910	9.439	-23.536	-23.536	0.000	0.000	0.000	0.000
7	A	46	HIS	0	0.082	0.081	14.252	-0.702	-0.702	0.000	0.000	0.000	0.000
8	A	47	LEU	0	0.002	0.013	14.190	0.100	0.100	0.000	0.000	0.000	0.000
9	A	48	TYR	0	0.001	0.003	17.896	-0.942	-0.942	0.000	0.000	0.000	0.000
10	A	49	THR	0	0.053	0.013	20.772	0.158	0.158	0.000	0.000	0.000	0.000
11	A	50	SER	0	0.017	-0.001	23.301	-0.470	-0.470	0.000	0.000	0.000	0.000
12	A	51	GLY	0	-0.035	-0.002	27.041	0.084	0.084	0.000	0.000	0.000	0.000
13	A	52	PRO	0	0.007	-0.012	30.095	0.082	0.082	0.000	0.000	0.000	0.000
14	A	53	HIS	0	0.030	0.008	32.033	0.030	0.030	0.000	0.000	0.000	0.000
15	A	54	GLY	0	0.013	0.028	30.598	-0.122	-0.122	0.000	0.000	0.000	0.000
16	A	55	LEU	0	0.000	-0.012	31.205	0.141	0.141	0.000	0.000	0.000	0.000
17	A	56	SER	0	-0.093	-0.041	30.768	-0.106	-0.106	0.000	0.000	0.000	0.000
18	A	57	SER	0	0.068	0.049	27.209	0.398	0.398	0.000	0.000	0.000	0.000
19	A	58	CYS	0	-0.052	0.005	25.405	-0.188	-0.188	0.000	0.000	0.000	0.000
20	A	59	PHE	0	0.059	0.032	20.912	0.444	0.444	0.000	0.000	0.000	0.000
21	A	60	LEU	0	0.001	0.004	18.855	-0.544	-0.544	0.000	0.000	0.000	0.000
22	A	61	ARG	1	0.852	0.912	20.941	-10.290	-10.290	0.000	0.000	0.000	0.000
23	A	62	ILE	0	0.008	0.014	18.511	-0.374	-0.374	0.000	0.000	0.000	0.000
24	A	63	ARG	1	0.797	0.875	22.816	-9.920	-9.920	0.000	0.000	0.000	0.000
25	A	64	ALA	0	0.066	0.017	25.285	0.211	0.211	0.000	0.000	0.000	0.000
26	A	65	ASP	-1	-0.833	-0.907	26.882	9.864	9.864	0.000	0.000	0.000	0.000
27	A	66	GLY	0	0.008	0.000	25.307	-0.165	-0.165	0.000	0.000	0.000	0.000
28	A	67	VAL	0	-0.040	0.003	25.813	0.221	0.221	0.000	0.000	0.000	0.000
29	A	68	VAL	0	0.019	0.019	22.611	0.232	0.232	0.000	0.000	0.000	0.000
30	A	69	ASP	-1	-0.842	-0.898	25.265	10.235	10.235	0.000	0.000	0.000	0.000
31	A	70	CYS	0	-0.024	-0.045	25.211	0.505	0.505	0.000	0.000	0.000	0.000
32	A	71	ALA	0	-0.018	0.006	25.124	-0.456	-0.456	0.000	0.000	0.000	0.000
33	A	72	ARG	1	0.897	0.927	26.818	-9.454	-9.454	0.000	0.000	0.000	0.000
34	A	73	GLY	0	0.008	-0.002	26.253	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	74	GLN	0	0.019	0.020	20.144	0.044	0.044	0.000	0.000	0.000	0.000
36	A	75	SER	0	-0.008	-0.008	23.165	-0.335	-0.335	0.000	0.000	0.000	0.000
37	A	76	ALA	0	0.065	0.017	22.444	0.488	0.488	0.000	0.000	0.000	0.000
38	A	77	HIS	0	0.016	-0.011	22.142	0.396	0.396	0.000	0.000	0.000	0.000
39	A	78	SER	0	-0.004	-0.018	21.201	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	79	LEU	0	-0.003	0.027	16.339	0.520	0.520	0.000	0.000	0.000	0.000
41	A	80	LEU	0	-0.028	-0.023	14.954	-0.172	-0.172	0.000	0.000	0.000	0.000
42	A	81	GLU	-1	-0.867	-0.945	10.521	21.660	21.660	0.000	0.000	0.000	0.000
43	A	82	ILE	0	-0.032	-0.024	8.246	-0.515	-0.515	0.000	0.000	0.000	0.000
44	A	83	LYS	1	0.976	0.972	5.599	-22.887	-22.887	0.000	0.000	0.000	0.000
45	A	84	ALA	0	0.030	0.026	2.770	-2.753	-2.128	0.128	-0.221	-0.533	0.001
46	A	85	VAL	0	-0.031	-0.021	4.811	-0.377	-0.329	-0.001	-0.003	-0.044	0.000
47	A	86	ALA	0	0.031	0.008	6.893	-0.791	-0.791	0.000	0.000	0.000	0.000
48	A	87	LEU	0	0.000	-0.012	6.339	2.594	2.594	0.000	0.000	0.000	0.000
49	A	88	ARG	1	0.926	0.996	6.006	-17.400	-17.400	0.000	0.000	0.000	0.000
50	A	89	THR	0	-0.014	-0.037	8.466	-2.477	-2.477	0.000	0.000	0.000	0.000
51	A	90	VAL	0	-0.040	-0.027	6.806	3.174	3.174	0.000	0.000	0.000	0.000
52	A	91	ALA	0	0.051	0.041	9.083	-2.349	-2.349	0.000	0.000	0.000	0.000
53	A	92	ILE	0	-0.018	-0.014	10.561	1.039	1.039	0.000	0.000	0.000	0.000
54	A	93	LYS	1	0.928	0.982	13.279	-19.450	-19.450	0.000	0.000	0.000	0.000
55	A	94	GLY	0	-0.006	0.000	15.122	0.371	0.371	0.000	0.000	0.000	0.000
56	A	95	VAL	0	0.007	-0.003	15.771	-0.275	-0.275	0.000	0.000	0.000	0.000
57	A	96	HIS	0	-0.027	-0.011	18.010	-0.225	-0.225	0.000	0.000	0.000	0.000
58	A	97	SER	0	-0.019	-0.013	21.589	-0.219	-0.219	0.000	0.000	0.000	0.000
59	A	98	VAL	0	-0.014	-0.003	18.505	-0.252	-0.252	0.000	0.000	0.000	0.000
60	A	99	ARG	1	0.807	0.917	19.788	-11.543	-11.543	0.000	0.000	0.000	0.000
61	A	100	TYR	0	-0.003	-0.008	13.324	1.086	1.086	0.000	0.000	0.000	0.000
62	A	101	LEU	0	-0.036	-0.030	16.630	-0.864	-0.864	0.000	0.000	0.000	0.000
63	A	102	CYS	-1	-0.690	-0.831	17.402	15.220	15.220	0.000	0.000	0.000	0.000
64	A	103	MET	0	-0.165	-0.077	19.920	-0.673	-0.673	0.000	0.000	0.000	0.000
65	A	104	GLY	0	0.073	0.037	22.205	-0.087	-0.087	0.000	0.000	0.000	0.000
66	A	105	ALA	0	0.004	-0.014	25.650	0.057	0.057	0.000	0.000	0.000	0.000
67	A	106	ASP	-1	-0.943	-0.975	28.819	9.567	9.567	0.000	0.000	0.000	0.000
68	A	107	GLY	0	0.052	-0.005	24.815	0.042	0.042	0.000	0.000	0.000	0.000
69	A	108	LYS	1	0.827	0.915	24.823	-9.639	-9.639	0.000	0.000	0.000	0.000
70	A	109	MET	0	-0.002	0.021	19.902	0.089	0.089	0.000	0.000	0.000	0.000
71	A	110	GLN	0	-0.080	-0.050	22.994	-0.589	-0.589	0.000	0.000	0.000	0.000
72	A	111	GLY	0	0.054	0.026	21.423	0.554	0.554	0.000	0.000	0.000	0.000
73	A	112	LEU	0	0.008	0.005	20.952	-0.913	-0.913	0.000	0.000	0.000	0.000
74	A	113	LEU	0	-0.008	-0.022	20.355	0.485	0.485	0.000	0.000	0.000	0.000
75	A	114	GLN	0	-0.069	-0.042	20.119	0.372	0.372	0.000	0.000	0.000	0.000
76	A	115	TYR	0	0.039	0.029	12.461	0.107	0.107	0.000	0.000	0.000	0.000
77	A	116	SER	0	0.022	-0.009	17.477	-0.526	-0.526	0.000	0.000	0.000	0.000
78	A	117	GLU	-1	-0.918	-0.964	13.324	19.643	19.643	0.000	0.000	0.000	0.000
79	A	118	GLU	-1	-0.887	-0.937	15.793	13.153	13.153	0.000	0.000	0.000	0.000
80	A	119	ASP	-1	-0.840	-0.904	18.733	12.624	12.624	0.000	0.000	0.000	0.000
81	A	120	CYS	-1	-0.786	-0.874	15.938	14.859	14.859	0.000	0.000	0.000	0.000
82	A	121	ALA	0	-0.059	-0.001	12.490	1.249	1.249	0.000	0.000	0.000	0.000
83	A	122	PHE	0	-0.056	-0.051	12.787	-1.103	-1.103	0.000	0.000	0.000	0.000
84	A	123	GLU	-1	-0.834	-0.868	11.807	24.908	24.908	0.000	0.000	0.000	0.000
85	A	124	GLU	-1	-0.833	-0.904	8.591	27.314	27.314	0.000	0.000	0.000	0.000
86	A	125	GLU	-1	-0.921	-0.980	11.648	18.153	18.153	0.000	0.000	0.000	0.000
87	A	126	ILE	0	0.031	0.032	13.800	-0.910	-0.910	0.000	0.000	0.000	0.000
88	A	127	ARG	1	0.857	0.924	15.366	-15.981	-15.981	0.000	0.000	0.000	0.000
89	A	128	PRO	0	0.011	-0.016	19.176	0.246	0.246	0.000	0.000	0.000	0.000
90	A	129	ASP	-1	-0.815	-0.873	21.250	14.087	14.087	0.000	0.000	0.000	0.000
91	A	130	GLY	0	0.006	-0.001	18.410	-0.202	-0.202	0.000	0.000	0.000	0.000
92	A	131	TYR	0	-0.078	-0.034	17.392	0.594	0.594	0.000	0.000	0.000	0.000
93	A	132	ASN	0	0.007	-0.008	12.256	0.184	0.184	0.000	0.000	0.000	0.000
94	A	133	VAL	0	-0.030	-0.009	15.972	-1.191	-1.191	0.000	0.000	0.000	0.000
95	A	134	TYR	0	-0.017	-0.021	11.298	0.129	0.129	0.000	0.000	0.000	0.000
96	A	135	ARG	1	0.901	0.954	15.691	-16.788	-16.788	0.000	0.000	0.000	0.000
97	A	136	SER	0	0.079	0.066	16.369	0.695	0.695	0.000	0.000	0.000	0.000
98	A	137	GLU	-1	-0.891	-0.961	17.455	16.088	16.088	0.000	0.000	0.000	0.000
99	A	138	LYS	1	0.774	0.881	19.850	-13.195	-13.195	0.000	0.000	0.000	0.000
100	A	139	HIS	0	-0.062	-0.056	21.445	-1.014	-1.014	0.000	0.000	0.000	0.000
101	A	140	ARG	1	0.878	0.953	22.680	-11.744	-11.744	0.000	0.000	0.000	0.000
102	A	141	LEU	0	-0.019	-0.013	22.405	-0.542	-0.542	0.000	0.000	0.000	0.000
103	A	142	PRO	0	-0.012	-0.001	19.905	0.614	0.614	0.000	0.000	0.000	0.000
104	A	143	VAL	0	0.061	0.023	17.257	-0.760	-0.760	0.000	0.000	0.000	0.000
105	A	144	SER	0	-0.031	-0.040	20.244	-0.234	-0.234	0.000	0.000	0.000	0.000
106	A	145	LEU	0	0.011	-0.005	23.234	-0.173	-0.173	0.000	0.000	0.000	0.000
107	A	146	SER	0	-0.038	-0.021	25.602	-0.586	-0.586	0.000	0.000	0.000	0.000
108	A	147	SER	0	-0.004	-0.011	28.566	-0.076	-0.076	0.000	0.000	0.000	0.000
109	A	148	ALA	0	0.066	0.014	31.679	0.071	0.071	0.000	0.000	0.000	0.000
110	A	149	LYS	1	0.962	0.968	33.396	-7.731	-7.731	0.000	0.000	0.000	0.000
111	A	150	GLN	0	0.019	0.006	31.472	0.075	0.075	0.000	0.000	0.000	0.000
112	A	151	ARG	1	0.975	1.000	25.647	-11.033	-11.033	0.000	0.000	0.000	0.000
113	A	152	GLN	0	0.002	0.014	31.141	0.033	0.033	0.000	0.000	0.000	0.000
114	A	153	LEU	0	-0.015	-0.030	31.633	-0.133	-0.133	0.000	0.000	0.000	0.000
115	A	154	TYR	0	0.078	0.046	25.158	0.096	0.096	0.000	0.000	0.000	0.000
116	A	155	LYS	1	0.913	0.955	30.145	-9.404	-9.404	0.000	0.000	0.000	0.000
117	A	156	ASN	0	-0.027	0.001	32.919	-0.147	-0.147	0.000	0.000	0.000	0.000
118	A	157	ARG	1	0.893	0.938	32.923	-8.867	-8.867	0.000	0.000	0.000	0.000
119	A	158	GLY	0	0.015	0.029	30.214	0.071	0.071	0.000	0.000	0.000	0.000
120	A	159	PHE	0	-0.001	-0.004	27.179	0.314	0.314	0.000	0.000	0.000	0.000
121	A	160	LEU	0	0.035	0.015	24.879	-0.375	-0.375	0.000	0.000	0.000	0.000
122	A	161	PRO	0	-0.029	0.009	26.145	0.345	0.345	0.000	0.000	0.000	0.000
123	A	162	LEU	0	-0.002	0.018	25.096	0.073	0.073	0.000	0.000	0.000	0.000
124	A	163	SER	0	0.026	-0.007	22.017	0.291	0.291	0.000	0.000	0.000	0.000
125	A	164	HIS	0	-0.068	-0.033	20.128	0.622	0.622	0.000	0.000	0.000	0.000
126	A	165	PHE	0	0.000	-0.018	17.138	-0.691	-0.691	0.000	0.000	0.000	0.000
127	A	166	LEU	0	0.052	0.039	16.549	0.991	0.991	0.000	0.000	0.000	0.000
128	A	167	PRO	0	-0.018	-0.022	12.541	-0.612	-0.612	0.000	0.000	0.000	0.000
129	A	168	MET	0	-0.031	-0.008	14.892	0.202	0.202	0.000	0.000	0.000	0.000
130	A	169	LEU	0	0.028	0.002	13.080	0.570	0.570	0.000	0.000	0.000	0.000
131	A	170	PRO	0	0.003	0.006	15.159	-0.819	-0.819	0.000	0.000	0.000	0.000
132	A	171	MET	0	-0.053	-0.033	18.316	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	172	VAL	0	-0.021	-0.005	20.632	-0.544	-0.544	0.000	0.000	0.000	0.000
134	A	173	PRO	0	-0.047	-0.025	18.333	0.484	0.484	0.000	0.000	0.000	0.000
135	A	174	GLU	-1	-0.858	-0.920	17.271	13.782	13.782	0.000	0.000	0.000	0.000
136	A	175	GLU	-1	-1.024	-1.013	14.788	17.247	17.247	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:ASP)