FMO DATABASE

FMODB ID: 14Q3Z

Calculation Name: 2C2I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C2I

Chain ID: A

ChEMBL ID:

UniProt ID: P9WNP3

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	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	149
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1232925.363972
FMO2-HF: Nuclear repulsion	1177861.231851
FMO2-HF: Total energy	-55064.132121
FMO2-MP2: Total energy	-55226.290914

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:2:ARG)

Summations of interaction energy for fragment #1(A:2:ARG)

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.
-220.777	-215.703	42.796	-22.408	-25.459	-0.219

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.843 / q_NPA : 0.895

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	4	PHE	0	-0.012	0.004	2.262	-12.929	-8.919	5.585	-3.166	-6.430	-0.015
4	A	5	GLU	-1	-0.757	-0.884	5.059	-23.666	-23.614	-0.001	-0.003	-0.048	0.000
5	A	6	SER	0	-0.035	-0.035	8.523	3.922	3.922	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.052	0.006	8.444	-3.544	-3.544	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.011	0.012	9.795	-0.675	-0.675	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.865	-0.908	5.431	-34.006	-34.006	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.030	-0.015	4.739	-7.052	-6.927	-0.001	-0.006	-0.117	0.000
10	A	11	ALA	0	-0.009	-0.016	6.266	-1.687	-1.687	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.036	-0.017	5.915	0.890	0.890	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.018	0.023	2.764	-2.550	-2.132	0.862	-0.375	-0.905	0.000
13	A	14	ALA	0	-0.047	-0.023	4.302	0.037	0.122	-0.001	-0.013	-0.071	0.000
14	A	15	GLY	0	0.016	0.011	7.751	1.479	1.479	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.831	-0.876	1.692	-135.967	-143.406	30.046	-13.214	-9.391	-0.155
16	A	17	LYS	1	0.890	0.951	4.821	35.992	36.117	-0.001	-0.017	-0.106	0.000
17	A	18	VAL	0	-0.009	-0.013	2.661	-17.179	-14.413	0.679	-1.207	-2.238	-0.007
18	A	19	GLY	0	0.029	0.007	3.097	-4.284	-2.758	0.169	-0.644	-1.051	-0.006
19	A	20	GLN	0	-0.079	-0.083	5.751	3.205	3.205	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.009	0.022	7.610	-0.645	-0.645	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.818	-0.902	9.221	-19.151	-19.151	0.000	0.000	0.000	0.000
22	A	23	TRP	0	-0.028	-0.015	11.673	-0.189	-0.189	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.013	-0.010	14.281	0.301	0.301	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.005	-0.015	17.034	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.015	0.013	19.245	-0.205	-0.205	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.010	-0.039	22.633	0.593	0.593	0.000	0.000	0.000	0.000
27	A	28	GLN	0	0.040	-0.005	25.601	-0.100	-0.100	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.859	-0.925	27.120	-9.187	-9.187	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.790	-0.865	20.793	-12.438	-12.438	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.014	-0.009	25.220	-0.092	-0.092	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.005	0.005	27.541	0.179	0.179	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.044	0.025	26.388	0.054	0.054	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.017	-0.003	23.619	-0.140	-0.140	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.007	0.009	27.328	0.027	0.027	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.864	-0.922	30.992	-8.532	-8.532	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.073	-0.025	27.933	0.119	0.119	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.089	-0.071	27.950	-0.065	-0.065	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.007	0.014	31.002	0.120	0.120	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.836	-0.907	31.366	-9.148	-9.148	0.000	0.000	0.000	0.000
40	A	41	HIS	0	-0.004	-0.026	32.753	-0.163	-0.163	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.036	-0.011	34.670	0.072	0.072	0.000	0.000	0.000	0.000
42	A	43	TRP	0	0.054	0.005	35.170	-0.208	-0.208	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.019	-0.004	33.161	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	45	HIS	1	0.776	0.892	30.605	9.375	9.375	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.031	0.005	31.974	-0.168	-0.168	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.818	-0.867	34.497	-7.167	-7.167	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.041	0.013	35.651	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.876	-0.935	37.357	-7.333	-7.333	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.841	0.889	40.434	7.022	7.022	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.041	-0.022	35.635	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.025	0.000	37.781	-0.077	-0.077	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.062	-0.022	39.105	0.069	0.069	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.021	0.016	39.750	0.126	0.126	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.058	-0.055	37.244	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	56	PHE	0	-0.031	-0.018	33.253	-0.178	-0.178	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.015	0.027	34.556	-0.166	-0.166	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.002	-0.002	31.800	0.144	0.144	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.020	0.010	31.831	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.052	-0.025	29.162	-0.291	-0.291	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.060	0.025	25.101	0.158	0.158	0.000	0.000	0.000	0.000
61	A	62	HIS	0	-0.051	-0.017	26.457	-0.296	-0.296	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.028	0.016	25.057	-0.420	-0.420	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.003	-0.018	23.507	-0.608	-0.608	0.000	0.000	0.000	0.000
64	A	65	MET	0	0.022	0.038	22.204	-0.324	-0.324	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.001	-0.019	20.170	-0.503	-0.503	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.022	-0.012	18.655	-0.765	-0.765	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.008	-0.002	18.109	-0.884	-0.884	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.002	0.007	15.992	-0.373	-0.373	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.023	-0.005	13.810	-0.886	-0.886	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.017	0.004	12.235	-1.472	-1.472	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.876	0.941	11.349	13.586	13.586	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.018	-0.004	10.731	-0.660	-0.660	0.000	0.000	0.000	0.000
73	A	74	GLN	0	0.007	-0.010	8.081	-1.762	-1.762	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.004	0.016	6.587	-3.630	-3.630	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.095	-0.065	6.582	-0.102	-0.102	0.000	0.000	0.000	0.000
76	A	77	MET	0	-0.127	-0.018	4.264	-1.330	-0.936	-0.001	-0.150	-0.243	0.000
77	A	78	TYR	0	0.001	-0.017	2.066	-15.511	-13.135	5.441	-3.483	-4.334	-0.036
78	A	79	THR	0	0.008	0.008	3.532	6.842	7.488	0.020	-0.120	-0.546	0.000
79	A	80	VAL	0	-0.004	-0.002	5.068	-4.887	-4.897	-0.001	-0.010	0.021	0.000
80	A	81	LYS	1	0.807	0.897	7.667	29.517	29.517	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.014	-0.003	10.343	-0.475	-0.475	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.032	-0.005	11.963	0.832	0.832	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.932	0.961	14.793	13.557	13.557	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.007	0.005	16.298	0.511	0.511	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.013	0.011	13.291	-0.844	-0.844	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.027	-0.011	15.421	0.913	0.913	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.006	-0.003	17.193	-1.020	-1.020	0.000	0.000	0.000	0.000
88	A	89	TYR	0	0.020	0.000	18.201	1.015	1.015	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.029	0.018	19.158	0.762	0.762	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.024	-0.023	18.386	-0.956	-0.956	0.000	0.000	0.000	0.000
91	A	92	ASN	0	0.002	0.007	18.467	1.304	1.304	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.923	0.954	20.208	14.433	14.433	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.061	0.038	20.041	-0.730	-0.730	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.837	0.916	21.903	12.629	12.629	0.000	0.000	0.000	0.000
95	A	96	PHE	0	0.071	0.021	22.285	-0.544	-0.544	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.055	-0.021	22.978	0.527	0.527	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.013	0.018	25.327	0.457	0.457	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.029	0.010	25.833	-0.341	-0.341	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.026	0.008	22.573	-0.298	-0.298	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.006	0.008	25.687	0.173	0.173	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.024	0.026	26.683	-0.411	-0.411	0.000	0.000	0.000	0.000
102	A	103	GLY	0	-0.018	-0.004	26.223	0.303	0.303	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.066	-0.040	24.056	-0.089	-0.089	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.806	0.861	18.882	12.923	12.923	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.006	-0.011	17.109	0.163	0.163	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.822	0.899	12.759	18.030	18.030	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.027	0.016	12.065	0.629	0.629	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.001	-0.001	9.884	-1.398	-1.398	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.006	-0.017	7.689	2.272	2.272	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.001	-0.009	6.849	-5.503	-5.503	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.018	0.030	6.153	4.439	4.439	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.016	-0.005	8.423	-0.645	-0.645	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.027	0.008	10.882	0.883	0.883	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.043	-0.018	9.094	-0.486	-0.486	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.873	-0.908	12.267	-15.841	-15.841	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.860	-0.946	15.274	-18.577	-18.577	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.051	-0.021	16.649	0.949	0.949	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.026	0.024	19.118	1.008	1.008	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.062	-0.055	20.061	-0.082	-0.082	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.021	0.014	17.089	0.053	0.053	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.051	-0.009	16.213	-0.856	-0.856	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.029	0.024	11.743	0.371	0.371	0.000	0.000	0.000	0.000
123	A	124	GLN	0	0.000	-0.015	14.894	0.424	0.424	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.035	0.026	10.164	-0.321	-0.321	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.010	0.009	12.278	1.068	1.068	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.005	0.002	9.083	-1.930	-1.930	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.002	0.008	11.045	2.469	2.469	0.000	0.000	0.000	0.000
128	A	129	THR	0	0.003	-0.011	11.108	-2.560	-2.560	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.030	0.001	13.069	1.985	1.985	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.003	-0.002	14.542	-1.098	-1.098	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.837	-0.880	15.822	-16.581	-16.581	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.041	-0.009	19.019	-0.059	-0.059	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.815	-0.864	21.202	-12.550	-12.550	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.015	0.022	22.483	0.260	0.260	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.067	-0.047	24.790	0.611	0.611	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.028	0.018	24.245	-0.449	-0.449	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.890	0.963	23.667	10.252	10.252	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.037	0.021	19.812	0.174	0.174	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.055	0.031	20.764	0.468	0.468	0.000	0.000	0.000	0.000
140	A	141	CYS	0	-0.077	-0.045	19.085	0.243	0.243	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.005	0.007	17.864	-0.673	-0.673	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.002	-0.014	16.880	0.987	0.987	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.866	-0.922	15.220	-19.829	-19.829	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.039	-0.021	13.880	1.156	1.156	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.031	0.018	14.681	-1.153	-1.153	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.012	0.015	12.081	1.376	1.376	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.864	0.931	13.640	14.428	14.428	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.042	0.014	9.430	-0.096	-0.096	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.012	-0.017	14.282	0.582	0.582	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)