FMO DATABASE

FMODB ID: YVN32

Calculation Name: 2CX3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CX3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YA14

Base Structure: X-ray

Registration Date: 2023-09-22

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	159
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1669519.054516
FMO2-HF: Nuclear repulsion	1605789.872159
FMO2-HF: Total energy	-63729.182356
FMO2-MP2: Total energy	-63916.197041

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:4:LEU)

Summations of interaction energy for fragment #1(A:4:LEU)

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.
-13.951	-6.644	3.334	-4.249	-6.392	-0.012

Interaction energy analysis for fragmet #1(A:4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.007

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	6	GLU	-1	-0.858	-0.918	2.885	-1.613	1.142	0.233	-1.021	-1.966	0.002
4	A	7	LEU	0	0.010	-0.003	4.575	0.057	0.113	-0.001	-0.011	-0.044	0.000
5	A	8	GLY	0	-0.043	-0.015	8.226	-0.045	-0.045	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.873	-0.929	3.840	-4.873	-4.516	0.004	-0.183	-0.178	-0.001
7	A	10	LYS	1	0.857	0.929	8.093	1.164	1.164	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.051	0.027	8.728	-0.457	-0.457	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.020	0.020	5.135	0.476	0.476	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.769	-0.859	8.450	-0.483	-0.483	0.000	0.000	0.000	0.000
11	A	14	PHE	0	-0.030	-0.022	10.246	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	15	THR	0	0.017	-0.003	12.446	0.014	0.014	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.044	0.000	13.588	0.031	0.031	0.000	0.000	0.000	0.000
14	A	17	PRO	0	0.017	0.020	17.126	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	18	ASN	0	0.002	-0.022	19.847	0.015	0.015	0.000	0.000	0.000	0.000
16	A	19	GLN	0	0.027	-0.010	22.052	0.004	0.004	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.853	-0.903	24.777	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	21	PHE	0	-0.042	-0.035	24.436	0.004	0.004	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.853	-0.900	24.742	-0.126	-0.126	0.000	0.000	0.000	0.000
20	A	23	PRO	0	-0.045	-0.026	21.246	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	24	VAL	0	0.016	0.015	18.696	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	25	ASN	0	-0.017	-0.032	16.024	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.005	0.021	11.732	0.027	0.027	0.000	0.000	0.000	0.000
24	A	27	TYR	0	-0.014	-0.049	11.727	0.065	0.065	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.926	-0.950	17.083	-0.239	-0.239	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.003	-0.015	18.435	0.033	0.033	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.032	-0.003	15.196	0.021	0.021	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.905	0.951	19.723	0.388	0.388	0.000	0.000	0.000	0.000
29	A	32	ARG	1	0.804	0.899	22.610	0.299	0.299	0.000	0.000	0.000	0.000
30	A	33	GLY	0	-0.033	-0.006	23.688	0.025	0.025	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.829	0.904	23.577	0.245	0.245	0.000	0.000	0.000	0.000
32	A	35	PRO	0	0.023	0.006	18.845	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.004	0.019	16.434	0.051	0.051	0.000	0.000	0.000	0.000
34	A	37	VAL	0	-0.015	-0.017	16.128	-0.056	-0.056	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.011	0.019	10.876	0.038	0.038	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.006	-0.017	13.887	0.007	0.007	0.000	0.000	0.000	0.000
37	A	40	PHE	0	0.051	0.030	9.648	0.046	0.046	0.000	0.000	0.000	0.000
38	A	41	PHE	0	-0.003	-0.017	13.477	0.034	0.034	0.000	0.000	0.000	0.000
39	A	42	PRO	0	-0.009	0.000	16.228	0.003	0.003	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.013	-0.011	17.168	0.015	0.015	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.007	0.006	20.405	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	45	PHE	0	-0.051	-0.042	23.323	0.013	0.013	0.000	0.000	0.000	0.000
43	A	46	SER	0	-0.006	0.015	22.573	0.016	0.016	0.000	0.000	0.000	0.000
44	A	47	PRO	0	-0.073	-0.026	24.561	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.007	0.002	22.516	0.016	0.016	0.000	0.000	0.000	0.000
46	A	49	CYS	0	-0.081	-0.049	24.290	0.005	0.005	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.011	-0.014	24.726	0.003	0.003	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.926	0.965	26.748	-0.104	-0.104	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.894	-0.937	28.151	0.084	0.084	0.000	0.000	0.000	0.000
50	A	53	LEU	0	0.007	0.022	30.245	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	55	THR	0	-0.036	-0.019	28.793	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	56	PHE	0	0.081	0.025	27.993	0.007	0.007	0.000	0.000	0.000	0.000
53	A	57	ARG	1	0.915	0.969	29.048	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	58	ASP	-1	-0.703	-0.820	22.730	0.010	0.010	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.879	0.944	25.271	0.002	0.002	0.000	0.000	0.000	0.000
56	A	60	MET	0	0.019	0.017	19.927	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.066	0.019	23.786	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	62	GLN	0	-0.080	-0.045	26.013	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	63	LEU	0	0.025	0.007	20.158	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	64	GLU	-1	-0.859	-0.924	23.898	-0.116	-0.116	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.780	0.877	26.767	0.094	0.094	0.000	0.000	0.000	0.000
62	A	66	ALA	0	-0.001	0.010	22.888	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	67	ASN	0	-0.013	-0.006	24.989	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	68	ALA	0	-0.008	-0.019	20.682	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.837	-0.896	20.322	-0.218	-0.218	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.025	-0.004	19.500	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	71	LEU	0	0.009	0.001	16.902	0.021	0.021	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.006	0.014	16.426	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	73	ILE	0	-0.038	-0.021	12.491	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	74	SER	0	0.028	-0.008	15.302	0.031	0.031	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.002	-0.002	14.605	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	76	ASP	-1	-0.778	-0.838	17.095	0.107	0.107	0.000	0.000	0.000	0.000
73	A	77	SER	0	0.013	0.019	20.394	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	78	PRO	0	0.044	0.021	22.387	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	79	TRP	0	0.036	0.009	24.156	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	80	CYS	0	-0.090	-0.030	24.318	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	81	LEU	0	0.075	0.023	19.957	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.767	0.891	24.513	0.042	0.042	0.000	0.000	0.000	0.000
79	A	83	LYS	1	0.809	0.895	27.750	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	84	PHE	0	0.046	0.013	23.029	0.000	0.000	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.885	0.945	25.855	0.076	0.076	0.000	0.000	0.000	0.000
82	A	86	ASP	-1	-0.819	-0.904	27.354	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.869	-0.927	31.093	0.013	0.013	0.000	0.000	0.000	0.000
84	A	88	ASN	0	-0.107	-0.058	28.062	0.003	0.003	0.000	0.000	0.000	0.000
85	A	89	ARG	1	0.864	0.930	30.328	0.032	0.032	0.000	0.000	0.000	0.000
86	A	90	LEU	0	0.021	0.037	24.573	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	91	ALA	0	-0.010	-0.010	28.286	0.001	0.001	0.000	0.000	0.000	0.000
88	A	92	PHE	0	-0.037	-0.016	21.745	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	93	ASN	0	0.019	0.009	22.270	0.030	0.030	0.000	0.000	0.000	0.000
90	A	94	LEU	0	-0.048	-0.028	20.244	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.001	-0.011	15.967	0.008	0.008	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.010	-0.035	17.600	0.028	0.028	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.711	-0.863	11.614	0.050	0.050	0.000	0.000	0.000	0.000
94	A	98	TYR	0	-0.048	-0.016	14.968	0.084	0.084	0.000	0.000	0.000	0.000
95	A	99	ASN	0	-0.016	-0.019	15.390	0.048	0.048	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.800	0.891	12.169	-0.285	-0.285	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.849	-0.916	10.261	0.373	0.373	0.000	0.000	0.000	0.000
98	A	102	VAL	0	0.009	-0.007	8.267	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	103	ILE	0	-0.014	-0.018	7.177	-0.212	-0.212	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.811	0.909	6.535	-0.146	-0.146	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.046	-0.005	4.216	1.100	1.367	-0.001	-0.038	-0.228	0.000
102	A	106	TYR	0	-0.012	-0.051	2.725	-5.872	-4.222	0.266	-1.011	-0.905	-0.012
103	A	107	ASN	0	-0.053	-0.020	2.225	-3.945	-1.963	2.833	-1.966	-2.850	-0.001
104	A	108	VAL	0	-0.028	-0.011	3.969	-0.480	-0.367	0.001	-0.010	-0.103	0.000
105	A	109	TYR	0	-0.056	-0.030	7.224	-0.345	-0.345	0.000	0.000	0.000	0.000
106	A	110	HIS	0	-0.021	-0.021	9.961	0.175	0.175	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.846	-0.932	11.478	1.330	1.330	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.898	-0.972	14.031	0.344	0.344	0.000	0.000	0.000	0.000
109	A	113	LEU	0	0.012	0.013	17.086	0.011	0.011	0.000	0.000	0.000	0.000
110	A	114	LYS	1	0.914	0.945	19.111	-0.255	-0.255	0.000	0.000	0.000	0.000
111	A	115	GLY	0	0.041	0.031	21.735	-0.037	-0.037	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.038	-0.008	20.394	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	LYS	1	0.947	0.968	17.502	-0.425	-0.425	0.000	0.000	0.000	0.000
114	A	118	MET	0	-0.017	0.015	10.396	-0.070	-0.070	0.000	0.000	0.000	0.000
115	A	119	VAL	0	0.005	0.028	14.395	-0.097	-0.097	0.000	0.000	0.000	0.000
116	A	120	ALA	0	0.056	0.030	12.085	0.124	0.124	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.822	0.898	8.056	-1.165	-1.165	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.833	0.914	12.332	-0.182	-0.182	0.000	0.000	0.000	0.000
119	A	123	ALA	0	-0.024	-0.010	9.831	0.046	0.046	0.000	0.000	0.000	0.000
120	A	124	VAL	0	-0.022	-0.012	11.676	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	125	PHE	0	0.023	0.010	6.081	-0.072	-0.072	0.000	0.000	0.000	0.000
122	A	126	ILE	0	-0.022	-0.005	12.023	0.092	0.092	0.000	0.000	0.000	0.000
123	A	127	VAL	0	-0.015	-0.001	11.974	-0.106	-0.106	0.000	0.000	0.000	0.000
124	A	128	LYS	1	0.918	0.958	14.483	0.589	0.589	0.000	0.000	0.000	0.000
125	A	129	PRO	0	0.029	0.003	16.871	-0.064	-0.064	0.000	0.000	0.000	0.000
126	A	130	ASP	-1	-0.826	-0.880	16.174	-0.687	-0.687	0.000	0.000	0.000	0.000
127	A	131	GLY	0	-0.008	-0.020	14.614	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	132	THR	0	-0.067	-0.051	11.860	-0.189	-0.189	0.000	0.000	0.000	0.000
129	A	133	VAL	0	-0.014	-0.011	7.705	0.164	0.164	0.000	0.000	0.000	0.000
130	A	134	ALA	0	-0.012	0.001	10.771	0.025	0.025	0.000	0.000	0.000	0.000
131	A	135	TYR	0	0.021	0.001	12.702	0.091	0.091	0.000	0.000	0.000	0.000
132	A	136	LYS	1	0.816	0.887	4.125	0.996	1.123	-0.001	-0.009	-0.118	0.000
133	A	137	TRP	0	-0.014	0.009	10.702	0.089	0.089	0.000	0.000	0.000	0.000
134	A	138	VAL	0	0.024	0.000	6.992	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	139	THR	0	-0.050	-0.011	10.470	0.015	0.015	0.000	0.000	0.000	0.000
136	A	140	ASP	-1	-0.770	-0.883	10.723	0.950	0.950	0.000	0.000	0.000	0.000
137	A	141	ASN	0	0.016	0.015	13.454	0.009	0.009	0.000	0.000	0.000	0.000
138	A	142	PRO	0	0.042	0.015	17.008	-0.039	-0.039	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.018	-0.017	17.938	-0.037	-0.037	0.000	0.000	0.000	0.000
140	A	144	ASN	0	-0.028	-0.010	17.911	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	145	GLU	-1	-0.813	-0.928	18.868	0.009	0.009	0.000	0.000	0.000	0.000
142	A	146	PRO	0	-0.009	0.005	17.416	0.004	0.004	0.000	0.000	0.000	0.000
143	A	147	ASP	-1	-0.815	-0.901	19.456	-0.077	-0.077	0.000	0.000	0.000	0.000
144	A	148	TYR	0	-0.048	-0.076	19.668	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	149	ASP	-1	-0.794	-0.876	22.253	-0.106	-0.106	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.853	-0.910	19.544	-0.170	-0.170	0.000	0.000	0.000	0.000
147	A	151	VAL	0	-0.023	-0.005	17.614	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	152	VAL	0	-0.026	-0.004	19.901	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	153	ARG	1	0.763	0.870	23.166	0.107	0.107	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.760	-0.876	17.918	-0.327	-0.327	0.000	0.000	0.000	0.000
151	A	155	ALA	0	0.005	0.009	20.004	-0.030	-0.030	0.000	0.000	0.000	0.000
152	A	156	ASN	0	-0.013	-0.020	20.868	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	157	LYS	1	0.785	0.900	18.514	0.324	0.324	0.000	0.000	0.000	0.000
154	A	158	ILE	0	-0.017	-0.013	16.630	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	159	ALA	0	-0.005	-0.009	20.734	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	160	GLY	0	-0.007	-0.003	23.595	0.007	0.007	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.879	-0.946	19.956	-0.371	-0.371	0.000	0.000	0.000	0.000
158	A	162	LEU	0	-0.055	-0.014	20.830	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	163	VAL	0	-0.089	-0.030	24.590	0.027	0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LEU)