FMO DATABASE

FMODB ID: VR461

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1231578.97187
FMO2-HF: Nuclear repulsion	1176515.096111
FMO2-HF: Total energy	-55063.875759
FMO2-MP2: Total energy	-55226.081328

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.
-217.746	-212.993	39.9	-20.757	-23.892	-0.194

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 : 0.859 / q_NPA : 0.909

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	-0.017	-0.001	2.623	-11.699	-6.423	3.784	-2.821	-6.240	-0.005
4	A	5	GLU	-1	-0.761	-0.885	4.723	-23.797	-23.706	-0.001	-0.006	-0.083	0.000
5	A	6	SER	0	-0.027	-0.033	8.061	4.138	4.138	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.050	0.011	8.391	-3.494	-3.494	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.021	0.013	9.782	-0.784	-0.784	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.863	-0.906	5.442	-34.336	-34.336	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.044	-0.023	4.989	-6.395	-6.273	-0.001	-0.004	-0.117	0.000
10	A	11	ALA	0	-0.010	-0.017	6.458	-2.188	-2.188	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.029	-0.009	6.116	0.894	0.894	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.000	0.016	2.623	-2.341	-1.971	1.059	-0.437	-0.991	0.000
13	A	14	ALA	0	-0.030	-0.021	4.219	-1.543	-1.440	-0.001	-0.013	-0.088	0.000
14	A	15	GLY	0	0.000	0.003	7.369	0.527	0.527	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.825	-0.873	1.738	-135.058	-141.859	26.413	-11.512	-8.099	-0.142
16	A	17	LYS	1	0.890	0.948	4.737	34.392	34.513	-0.001	-0.018	-0.102	0.000
17	A	18	VAL	0	-0.011	-0.018	2.569	-18.270	-15.611	0.723	-1.207	-2.176	-0.006
18	A	19	GLY	0	0.025	0.012	3.637	-0.230	0.330	0.010	-0.129	-0.440	-0.001
19	A	20	GLN	0	-0.059	-0.066	6.151	2.962	2.962	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.006	0.027	7.729	-0.377	-0.377	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.826	-0.901	9.383	-19.026	-19.026	0.000	0.000	0.000	0.000
22	A	23	TRP	0	-0.020	-0.019	11.794	-0.143	-0.143	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.021	-0.005	14.251	0.196	0.196	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.009	-0.020	16.973	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.010	0.017	19.297	-0.057	-0.057	0.000	0.000	0.000	0.000
26	A	27	THR	0	0.006	-0.021	22.599	0.574	0.574	0.000	0.000	0.000	0.000
27	A	28	GLN	0	0.055	0.004	25.690	-0.097	-0.097	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.913	-0.950	26.992	-9.333	-9.333	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.786	-0.879	20.998	-12.299	-12.299	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.031	-0.016	25.655	-0.098	-0.098	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.032	0.007	27.638	0.089	0.089	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.036	0.034	26.419	0.073	0.073	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.024	0.001	23.789	-0.114	-0.114	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.016	-0.002	27.509	0.012	0.012	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.878	-0.926	31.121	-8.458	-8.458	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.092	-0.039	27.908	0.093	0.093	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.081	-0.065	27.682	0.047	0.047	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.002	0.017	30.690	0.111	0.111	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.849	-0.909	31.531	-9.062	-9.062	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.012	-0.022	32.821	-0.139	-0.139	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.045	-0.017	34.737	0.054	0.054	0.000	0.000	0.000	0.000
42	A	43	TRP	0	0.075	0.008	35.358	-0.183	-0.183	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.032	-0.012	33.191	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	45	HIS	1	0.805	0.921	30.532	9.380	9.380	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.034	0.000	32.134	-0.149	-0.149	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.822	-0.865	34.454	-7.175	-7.175	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.044	0.019	35.759	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.869	-0.931	37.487	-7.265	-7.265	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.843	0.895	40.431	7.005	7.005	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.049	-0.030	35.756	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.041	-0.005	37.904	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.035	-0.011	39.053	0.062	0.062	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.026	-0.006	39.665	0.107	0.107	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.045	-0.049	37.539	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	56	PHE	0	-0.032	-0.027	33.379	-0.131	-0.131	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.017	0.032	34.752	-0.169	-0.169	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.007	0.002	31.931	0.143	0.143	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.009	0.006	31.875	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.047	-0.022	29.180	-0.264	-0.264	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.042	0.003	24.960	0.148	0.148	0.000	0.000	0.000	0.000
61	A	62	HIS	0	-0.046	-0.013	26.681	-0.165	-0.165	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.039	0.015	25.164	-0.399	-0.399	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.005	-0.019	23.782	-0.595	-0.595	0.000	0.000	0.000	0.000
64	A	65	MET	0	0.016	0.030	22.216	-0.314	-0.314	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.001	-0.020	20.005	-0.470	-0.470	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.019	-0.005	18.883	-0.754	-0.754	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.002	0.002	18.316	-0.875	-0.875	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.005	0.006	16.197	-0.282	-0.282	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.023	-0.014	13.987	-0.820	-0.820	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.015	0.007	12.246	-1.475	-1.475	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.919	0.966	11.285	13.585	13.585	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.013	-0.001	10.574	-0.826	-0.826	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.012	-0.024	8.150	-1.557	-1.557	0.000	0.000	0.000	0.000
74	A	75	HIS	0	-0.003	0.015	6.532	-3.440	-3.440	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.076	-0.057	6.313	-0.675	-0.675	0.000	0.000	0.000	0.000
76	A	77	MET	0	-0.147	-0.031	4.150	-1.098	-0.563	0.000	-0.237	-0.297	-0.001
77	A	78	TYR	0	0.011	-0.007	1.975	-16.152	-14.916	7.880	-4.376	-4.741	-0.039
78	A	79	THR	0	-0.006	0.004	3.293	7.090	7.594	0.036	0.012	-0.552	0.000
79	A	80	VAL	0	0.006	-0.002	5.164	-4.798	-4.821	-0.001	-0.009	0.034	0.000
80	A	81	LYS	1	0.812	0.900	7.650	29.810	29.810	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.005	-0.006	10.100	-0.192	-0.192	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.033	-0.010	11.653	0.895	0.895	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.906	0.949	14.449	13.831	13.831	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.004	0.006	16.488	0.445	0.445	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.018	0.013	13.575	-0.727	-0.727	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.025	-0.013	15.682	0.786	0.786	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.002	-0.005	17.651	-0.978	-0.978	0.000	0.000	0.000	0.000
88	A	89	TYR	0	0.013	0.002	18.372	0.985	0.985	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.026	0.016	19.306	0.841	0.841	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.036	-0.028	18.630	-0.938	-0.938	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.006	-0.002	18.719	1.188	1.188	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.921	0.955	20.651	14.156	14.156	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.055	0.028	20.414	-0.745	-0.745	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.836	0.919	22.085	12.666	12.666	0.000	0.000	0.000	0.000
95	A	96	PHE	0	0.065	0.015	22.663	-0.536	-0.536	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.076	-0.033	23.275	0.517	0.517	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.005	0.015	25.502	0.511	0.511	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.026	0.009	25.874	-0.355	-0.355	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.021	0.011	22.674	-0.225	-0.225	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.013	0.014	25.751	0.179	0.179	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.023	0.017	26.442	-0.451	-0.451	0.000	0.000	0.000	0.000
102	A	103	GLY	0	-0.027	-0.013	26.211	0.250	0.250	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.058	-0.032	24.060	-0.070	-0.070	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.810	0.864	19.234	12.693	12.693	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.008	-0.013	17.093	0.135	0.135	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.836	0.907	12.861	17.629	17.629	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.029	0.018	11.993	0.481	0.481	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.007	-0.002	9.723	-1.332	-1.332	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.039	0.011	8.127	3.034	3.034	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.023	-0.015	6.697	-4.841	-4.841	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.004	0.016	6.111	3.945	3.945	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.031	-0.014	7.920	-0.231	-0.231	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.021	0.004	11.117	0.594	0.594	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.030	-0.011	9.187	-0.421	-0.421	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.890	-0.930	12.313	-16.014	-16.014	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.870	-0.948	15.546	-18.340	-18.340	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.053	-0.027	16.696	0.955	0.955	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.031	0.032	19.220	1.054	1.054	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.046	-0.052	20.594	0.057	0.057	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.004	0.015	16.875	0.044	0.044	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.066	-0.038	15.973	-0.870	-0.870	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.030	0.025	11.997	0.169	0.169	0.000	0.000	0.000	0.000
123	A	124	GLN	0	-0.005	-0.005	15.223	0.496	0.496	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.032	0.023	10.356	-0.519	-0.519	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.021	0.008	12.445	1.341	1.341	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.011	0.012	9.377	-2.209	-2.209	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.010	0.015	11.043	2.215	2.215	0.000	0.000	0.000	0.000
128	A	129	THR	0	0.023	-0.013	11.262	-1.945	-1.945	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.043	-0.018	13.421	1.947	1.947	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.004	-0.004	14.968	-0.935	-0.935	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.841	-0.886	16.042	-16.187	-16.187	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.037	-0.009	18.775	-0.137	-0.137	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.807	-0.869	21.112	-12.332	-12.332	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.010	0.017	22.361	0.189	0.189	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.052	-0.021	24.955	0.591	0.591	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.023	0.011	24.643	-0.388	-0.388	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.908	0.964	23.594	10.152	10.152	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.041	0.016	19.818	0.042	0.042	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.040	0.018	20.725	0.561	0.561	0.000	0.000	0.000	0.000
140	A	141	CYS	0	-0.060	-0.038	19.455	0.265	0.265	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.014	0.012	17.646	-0.698	-0.698	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.010	-0.008	16.997	0.967	0.967	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.864	-0.910	15.302	-19.469	-19.469	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.020	-0.018	14.314	1.032	1.032	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.035	0.020	14.948	-1.126	-1.126	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.001	0.008	12.538	1.241	1.241	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.870	0.941	14.200	14.421	14.421	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.028	0.010	9.783	-0.246	-0.246	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.064	0.030	14.665	0.292	0.292	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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