FMO DATABASE

FMODB ID: 4JL7N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1668877.092234
FMO2-HF: Nuclear repulsion	1605149.684199
FMO2-HF: Total energy	-63727.408035
FMO2-MP2: Total energy	-63914.621338

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.
-11.147	-4.15	2.679	-3.989	-5.687	-0.01

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 : -0.006 / q_NPA : 0.000

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	-0.848	-0.922	2.877	-3.170	0.328	0.546	-1.549	-2.495	-0.001
4	A	7	LEU	0	0.007	0.010	4.557	0.138	0.191	-0.001	-0.009	-0.043	0.000
5	A	8	GLY	0	-0.029	0.009	7.815	-0.142	-0.142	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.859	-0.938	3.644	-6.210	-5.523	0.014	-0.372	-0.329	-0.002
7	A	10	LYS	1	0.920	0.955	7.956	1.115	1.115	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.000	0.001	8.743	-0.423	-0.423	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.010	0.039	5.371	0.378	0.378	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.736	-0.852	8.641	-0.364	-0.364	0.000	0.000	0.000	0.000
11	A	14	PHE	0	-0.036	-0.038	10.287	0.012	0.012	0.000	0.000	0.000	0.000
12	A	15	THR	0	0.006	-0.001	12.890	0.001	0.001	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.052	-0.007	13.789	0.042	0.042	0.000	0.000	0.000	0.000
14	A	17	PRO	0	0.015	0.019	17.413	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	18	ASN	0	0.078	0.043	20.592	0.012	0.012	0.000	0.000	0.000	0.000
16	A	19	GLN	0	0.025	0.007	22.665	0.004	0.004	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.879	-0.943	25.558	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	21	PHE	0	-0.068	-0.045	24.615	0.004	0.004	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.886	-0.933	25.296	-0.083	-0.083	0.000	0.000	0.000	0.000
20	A	23	PRO	0	-0.055	-0.035	21.365	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	24	VAL	0	0.008	0.008	18.434	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	25	ASN	0	0.005	-0.016	16.250	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.006	0.009	12.058	0.011	0.011	0.000	0.000	0.000	0.000
24	A	27	TYR	0	-0.021	-0.068	11.626	0.028	0.028	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.968	-0.979	17.173	-0.208	-0.208	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.026	-0.019	18.805	0.036	0.036	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.032	0.000	15.148	0.014	0.014	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.908	0.949	19.674	0.331	0.331	0.000	0.000	0.000	0.000
29	A	32	ARG	1	0.878	0.940	22.387	0.249	0.249	0.000	0.000	0.000	0.000
30	A	33	GLY	0	-0.021	0.003	23.588	0.026	0.026	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.888	0.962	23.668	0.223	0.223	0.000	0.000	0.000	0.000
32	A	35	PRO	0	0.030	0.007	19.016	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.004	0.010	16.524	0.048	0.048	0.000	0.000	0.000	0.000
34	A	37	VAL	0	-0.008	-0.001	16.270	-0.072	-0.072	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.007	0.003	11.391	0.050	0.050	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.006	-0.003	14.010	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	40	PHE	0	0.026	0.019	10.303	0.039	0.039	0.000	0.000	0.000	0.000
38	A	41	PHE	0	-0.031	-0.030	13.963	0.015	0.015	0.000	0.000	0.000	0.000
39	A	42	PRO	0	0.001	-0.003	16.536	0.015	0.015	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.008	-0.013	17.502	0.012	0.012	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.012	0.009	20.794	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	45	PHE	0	-0.035	-0.029	23.609	0.010	0.010	0.000	0.000	0.000	0.000
43	A	46	SER	0	0.015	0.026	23.158	0.016	0.016	0.000	0.000	0.000	0.000
44	A	47	PRO	0	-0.088	-0.033	25.118	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.004	0.005	22.718	0.017	0.017	0.000	0.000	0.000	0.000
46	A	49	CYS	0	-0.058	-0.051	24.471	0.006	0.006	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.016	0.010	24.900	0.002	0.002	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.922	0.964	27.122	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.881	-0.953	28.250	0.056	0.056	0.000	0.000	0.000	0.000
50	A	53	LEU	0	-0.009	0.014	30.364	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	55	THR	0	-0.048	-0.025	29.035	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	56	PHE	0	0.061	0.022	28.665	0.005	0.005	0.000	0.000	0.000	0.000
53	A	57	ARG	1	0.915	0.971	29.735	0.010	0.010	0.000	0.000	0.000	0.000
54	A	58	ASP	-1	-0.760	-0.892	23.876	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.840	0.925	26.413	0.028	0.028	0.000	0.000	0.000	0.000
56	A	60	MET	0	0.051	0.022	20.565	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.025	0.002	24.452	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	62	GLN	0	-0.015	-0.008	26.276	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	63	LEU	0	0.009	0.012	20.321	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	64	GLU	-1	-0.861	-0.922	24.278	-0.108	-0.108	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.840	0.921	26.959	0.097	0.097	0.000	0.000	0.000	0.000
62	A	66	ALA	0	-0.013	0.015	23.352	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	67	ASN	0	-0.021	-0.012	25.398	0.006	0.006	0.000	0.000	0.000	0.000
64	A	68	ALA	0	0.002	-0.016	20.872	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.968	-0.971	20.890	-0.184	-0.184	0.000	0.000	0.000	0.000
66	A	70	VAL	0	0.005	0.001	19.788	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.007	-0.015	16.781	0.024	0.024	0.000	0.000	0.000	0.000
68	A	72	ALA	0	-0.010	0.006	16.685	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	73	ILE	0	-0.015	-0.007	13.157	0.006	0.006	0.000	0.000	0.000	0.000
70	A	74	SER	0	0.043	0.023	15.602	0.023	0.023	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.007	-0.005	14.988	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	76	ASP	-1	-0.801	-0.879	17.476	0.122	0.122	0.000	0.000	0.000	0.000
73	A	77	SER	0	0.003	0.020	20.670	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	78	PRO	0	0.069	0.026	22.563	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	79	TRP	0	0.039	0.015	24.540	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	80	CYS	0	-0.046	-0.002	24.913	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	81	LEU	0	0.064	0.030	20.583	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.828	0.937	24.950	0.023	0.023	0.000	0.000	0.000	0.000
79	A	83	LYS	1	0.912	0.963	28.069	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	84	PHE	0	0.030	-0.010	23.728	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.866	0.934	26.391	0.070	0.070	0.000	0.000	0.000	0.000
82	A	86	ASP	-1	-0.916	-0.968	27.859	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.934	-0.968	31.156	0.014	0.014	0.000	0.000	0.000	0.000
84	A	88	ASN	0	-0.118	-0.060	28.569	0.001	0.001	0.000	0.000	0.000	0.000
85	A	89	ARG	1	0.884	0.938	30.492	0.031	0.031	0.000	0.000	0.000	0.000
86	A	90	LEU	0	0.025	0.035	24.776	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	91	ALA	0	-0.016	-0.023	28.365	0.001	0.001	0.000	0.000	0.000	0.000
88	A	92	PHE	0	-0.036	-0.007	22.415	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	93	ASN	0	0.017	0.001	22.215	0.026	0.026	0.000	0.000	0.000	0.000
90	A	94	LEU	0	-0.061	-0.031	20.701	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.001	-0.013	16.616	0.007	0.007	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.008	-0.043	18.251	0.022	0.022	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.740	-0.900	12.508	0.193	0.193	0.000	0.000	0.000	0.000
94	A	98	TYR	0	-0.012	-0.008	15.816	0.067	0.067	0.000	0.000	0.000	0.000
95	A	99	ASN	0	-0.037	-0.036	16.090	0.039	0.039	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.825	0.922	12.799	-0.309	-0.309	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.882	-0.930	10.968	0.454	0.454	0.000	0.000	0.000	0.000
98	A	102	VAL	0	0.055	0.023	8.929	0.121	0.121	0.000	0.000	0.000	0.000
99	A	103	ILE	0	-0.024	-0.011	7.818	-0.063	-0.063	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.869	0.948	7.063	-0.519	-0.519	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.056	-0.005	4.764	0.919	1.075	-0.001	-0.006	-0.149	0.000
102	A	106	TYR	0	-0.019	-0.036	3.406	-2.607	-2.066	0.011	-0.295	-0.256	-0.002
103	A	107	ASN	0	-0.052	-0.017	2.387	-1.930	-0.117	2.112	-1.721	-2.204	-0.005
104	A	108	VAL	0	-0.025	-0.012	4.148	-0.442	-0.336	-0.001	-0.024	-0.082	0.000
105	A	109	TYR	0	0.037	-0.016	7.012	-0.095	-0.095	0.000	0.000	0.000	0.000
106	A	110	HIS	0	-0.044	-0.031	10.100	0.147	0.147	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.892	-0.960	11.660	1.100	1.100	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.900	-0.980	13.963	0.352	0.352	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.008	0.013	17.508	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	114	LYS	1	0.914	0.942	19.067	-0.213	-0.213	0.000	0.000	0.000	0.000
111	A	115	GLY	0	0.039	0.031	21.551	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.038	-0.014	20.407	0.008	0.008	0.000	0.000	0.000	0.000
113	A	117	LYS	1	0.979	0.988	17.811	-0.412	-0.412	0.000	0.000	0.000	0.000
114	A	118	MET	0	-0.035	0.002	10.636	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	119	VAL	0	-0.013	0.026	14.689	-0.089	-0.089	0.000	0.000	0.000	0.000
116	A	120	ALA	0	0.039	0.026	12.245	0.107	0.107	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.840	0.940	8.394	-0.933	-0.933	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.920	0.952	12.576	-0.130	-0.130	0.000	0.000	0.000	0.000
119	A	123	ALA	0	-0.023	-0.004	9.987	0.013	0.013	0.000	0.000	0.000	0.000
120	A	124	VAL	0	-0.012	-0.009	11.690	0.006	0.006	0.000	0.000	0.000	0.000
121	A	125	PHE	0	0.029	0.012	6.681	-0.088	-0.088	0.000	0.000	0.000	0.000
122	A	126	ILE	0	-0.005	0.021	12.266	0.091	0.091	0.000	0.000	0.000	0.000
123	A	127	VAL	0	-0.017	-0.007	12.087	-0.117	-0.117	0.000	0.000	0.000	0.000
124	A	128	LYS	1	0.993	1.006	14.564	0.700	0.700	0.000	0.000	0.000	0.000
125	A	129	PRO	0	0.022	-0.002	16.919	-0.058	-0.058	0.000	0.000	0.000	0.000
126	A	130	ASP	-1	-0.873	-0.929	16.063	-0.702	-0.702	0.000	0.000	0.000	0.000
127	A	131	GLY	0	-0.003	-0.016	14.660	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	132	THR	0	-0.040	-0.007	11.754	-0.194	-0.194	0.000	0.000	0.000	0.000
129	A	133	VAL	0	-0.015	-0.006	7.709	0.190	0.190	0.000	0.000	0.000	0.000
130	A	134	ALA	0	-0.015	-0.004	10.834	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	135	TYR	0	0.026	-0.007	12.508	0.078	0.078	0.000	0.000	0.000	0.000
132	A	136	LYS	1	0.830	0.880	4.163	1.482	1.625	-0.001	-0.013	-0.129	0.000
133	A	137	TRP	0	-0.006	0.014	10.752	0.076	0.076	0.000	0.000	0.000	0.000
134	A	138	VAL	0	0.026	-0.001	7.591	0.013	0.013	0.000	0.000	0.000	0.000
135	A	139	THR	0	-0.040	0.003	10.762	0.015	0.015	0.000	0.000	0.000	0.000
136	A	140	ASP	-1	-0.828	-0.914	10.735	0.640	0.640	0.000	0.000	0.000	0.000
137	A	141	ASN	0	-0.012	-0.007	13.428	0.016	0.016	0.000	0.000	0.000	0.000
138	A	142	PRO	0	0.057	0.008	16.700	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.057	-0.014	18.222	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	144	ASN	0	0.018	0.006	17.634	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	145	GLU	-1	-0.838	-0.935	18.840	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	146	PRO	0	-0.029	-0.008	17.357	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	147	ASP	-1	-0.835	-0.902	19.501	-0.101	-0.101	0.000	0.000	0.000	0.000
144	A	148	TYR	0	-0.017	-0.046	20.132	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	149	ASP	-1	-0.896	-0.947	22.517	-0.119	-0.119	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.877	-0.935	19.759	-0.222	-0.222	0.000	0.000	0.000	0.000
147	A	151	VAL	0	0.000	-0.004	17.720	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	152	VAL	0	-0.027	-0.006	20.096	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	153	ARG	1	0.841	0.914	23.364	0.152	0.152	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.906	-0.950	18.301	-0.344	-0.344	0.000	0.000	0.000	0.000
151	A	155	ALA	0	0.003	0.002	20.043	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	156	ASN	0	0.011	-0.011	20.950	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	157	LYS	1	0.919	0.983	20.589	0.317	0.317	0.000	0.000	0.000	0.000
154	A	158	ILE	0	0.023	0.010	16.940	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	159	ALA	0	-0.046	-0.025	20.829	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	160	GLY	0	-0.003	-0.003	23.434	0.008	0.008	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.936	-0.982	20.657	-0.370	-0.370	0.000	0.000	0.000	0.000
158	A	162	LEU	0	-0.124	-0.041	20.933	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	163	VAL	0	-0.071	-0.032	24.705	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:4:LEU)