FMO DATABASE

FMODB ID: YY2M2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1230871.615353
FMO2-HF: Nuclear repulsion	1175808.17281
FMO2-HF: Total energy	-55063.442543
FMO2-MP2: Total energy	-55225.65537

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.
-201.648	-189.689	24.965	-16.068	-20.852	-0.16

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 : 0.847 / q_NPA : 0.911

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	-0.020	-0.001	2.661	-11.193	-6.172	2.957	-2.254	-5.723	-0.006
4	A	5	GLU	-1	-0.836	-0.939	4.698	-23.257	-23.143	-0.001	-0.006	-0.106	0.000
5	A	6	SER	0	-0.009	0.004	8.096	3.616	3.616	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.054	0.012	8.784	-3.231	-3.231	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.013	0.010	10.461	-0.699	-0.699	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.892	-0.950	5.862	-34.738	-34.738	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.054	-0.027	5.581	-5.733	-5.733	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.011	-0.020	6.886	-2.244	-2.244	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.026	-0.008	6.460	0.769	0.769	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.006	0.022	2.858	-2.309	-1.672	0.333	-0.289	-0.680	0.000
13	A	14	ALA	0	-0.029	-0.023	4.390	-1.867	-1.777	-0.001	-0.007	-0.082	0.000
14	A	15	GLY	0	-0.003	0.001	7.427	0.476	0.476	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.853	-0.900	1.702	-119.872	-119.193	14.308	-8.579	-6.408	-0.116
16	A	17	LYS	1	0.904	0.953	4.624	35.480	35.624	-0.001	-0.018	-0.124	0.000
17	A	18	VAL	0	-0.012	-0.021	2.387	-18.687	-16.133	0.985	-1.295	-2.243	-0.005
18	A	19	GLY	0	0.020	0.007	3.460	-0.472	-0.055	0.005	-0.028	-0.394	0.000
19	A	20	GLN	0	-0.060	-0.059	6.154	3.050	3.050	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.023	0.003	7.760	-0.648	-0.648	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.862	-0.933	9.528	-19.439	-19.439	0.000	0.000	0.000	0.000
22	A	23	TRP	0	-0.035	-0.023	11.882	-0.111	-0.111	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.033	-0.010	14.389	0.231	0.231	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.010	-0.021	17.028	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.006	0.026	19.344	-0.048	-0.048	0.000	0.000	0.000	0.000
26	A	27	THR	0	0.021	0.010	22.631	0.564	0.564	0.000	0.000	0.000	0.000
27	A	28	GLN	0	0.046	0.005	25.695	-0.076	-0.076	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.918	-0.959	26.748	-9.428	-9.428	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.861	-0.936	21.356	-12.144	-12.144	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.050	-0.023	25.606	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.042	0.013	27.617	0.048	0.048	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.051	0.043	25.855	0.078	0.078	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.025	0.004	23.763	-0.122	-0.122	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.014	-0.003	27.443	0.017	0.017	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.893	-0.946	31.066	-8.457	-8.457	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.092	-0.041	27.832	0.095	0.095	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.086	-0.062	27.568	0.062	0.062	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.002	0.013	30.608	0.110	0.110	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.892	-0.937	31.519	-8.977	-8.977	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.019	-0.005	32.790	-0.126	-0.126	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.047	-0.012	34.898	0.008	0.008	0.000	0.000	0.000	0.000
42	A	43	TRP	0	0.077	0.009	35.369	-0.181	-0.181	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.033	-0.013	33.397	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	45	HIS	1	0.811	0.910	30.367	9.412	9.412	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.047	0.008	32.150	-0.144	-0.144	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.841	-0.893	34.455	-7.179	-7.179	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.038	0.011	35.725	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.870	-0.929	37.522	-7.206	-7.206	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.865	0.921	40.459	6.979	6.979	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.045	-0.029	35.820	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.043	-0.007	37.969	-0.041	-0.041	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.032	-0.010	39.133	0.057	0.057	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.028	-0.007	39.752	0.106	0.106	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.042	-0.045	37.629	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	56	PHE	0	-0.028	-0.029	33.172	-0.142	-0.142	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.018	0.033	34.873	-0.174	-0.174	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.007	0.004	31.996	0.151	0.151	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.004	-0.007	32.014	-0.067	-0.067	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.027	-0.013	29.239	-0.271	-0.271	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.064	0.029	24.989	0.177	0.177	0.000	0.000	0.000	0.000
61	A	62	HIS	0	-0.058	-0.015	26.616	-0.178	-0.178	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.040	0.012	25.224	-0.394	-0.394	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.002	-0.015	23.821	-0.603	-0.603	0.000	0.000	0.000	0.000
64	A	65	MET	0	0.010	0.026	22.167	-0.315	-0.315	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.001	-0.020	20.159	-0.473	-0.473	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.010	-0.002	18.922	-0.757	-0.757	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.003	0.004	18.325	-0.872	-0.872	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.005	0.002	16.264	-0.300	-0.300	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.029	-0.015	14.014	-0.832	-0.832	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.028	0.015	12.227	-1.494	-1.494	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.988	0.999	11.184	14.074	14.074	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.011	-0.021	10.504	-0.786	-0.786	0.000	0.000	0.000	0.000
73	A	74	GLN	0	0.001	-0.015	8.174	-1.378	-1.378	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.000	0.015	6.479	-3.581	-3.581	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.006	0.005	6.140	-0.877	-0.877	0.000	0.000	0.000	0.000
76	A	77	MET	0	-0.142	-0.036	4.295	-1.177	-0.771	-0.001	-0.157	-0.249	0.000
77	A	78	TYR	0	-0.008	-0.014	2.127	-15.610	-14.019	6.344	-3.622	-4.313	-0.032
78	A	79	THR	0	-0.009	0.006	3.143	7.523	7.829	0.037	0.187	-0.530	-0.001
79	A	80	VAL	0	0.017	0.003	5.252	-4.818	-4.818	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.907	0.965	7.733	27.692	27.692	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.001	-0.006	10.120	-0.246	-0.246	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.034	-0.007	11.807	0.808	0.808	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.907	0.946	14.519	13.641	13.641	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.002	0.009	16.288	0.438	0.438	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.022	0.010	13.585	-0.717	-0.717	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.022	-0.009	15.652	0.751	0.751	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.013	-0.011	17.742	-0.893	-0.893	0.000	0.000	0.000	0.000
88	A	89	TYR	0	0.005	0.000	18.487	0.934	0.934	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.036	0.020	19.453	0.815	0.815	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.034	-0.027	18.769	-0.943	-0.943	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.007	-0.007	18.292	1.238	1.238	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.910	0.950	20.484	13.922	13.922	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.060	0.035	20.313	-0.757	-0.757	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.838	0.916	21.943	12.707	12.707	0.000	0.000	0.000	0.000
95	A	96	PHE	0	0.059	0.016	22.672	-0.541	-0.541	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.080	-0.034	23.093	0.540	0.540	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.005	0.015	25.384	0.527	0.527	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.019	0.006	26.013	-0.346	-0.346	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.018	0.010	22.858	-0.235	-0.235	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.010	0.011	25.860	0.192	0.192	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.031	0.010	26.532	-0.446	-0.446	0.000	0.000	0.000	0.000
102	A	103	GLY	0	-0.031	-0.015	26.253	0.248	0.248	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.051	-0.017	24.108	-0.101	-0.101	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.814	0.868	18.907	12.943	12.943	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.004	-0.010	17.115	0.122	0.122	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.890	0.956	12.862	18.109	18.109	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.008	0.011	12.103	0.515	0.515	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.007	0.002	9.658	-1.392	-1.392	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.026	0.012	8.304	3.108	3.108	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.026	-0.016	6.636	-5.006	-5.006	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.001	0.013	5.861	4.047	4.047	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.021	-0.010	7.588	-0.204	-0.204	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.023	0.005	10.841	0.566	0.566	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.033	-0.013	9.466	-0.375	-0.375	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.947	-0.962	12.492	-15.772	-15.772	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.897	-0.956	16.044	-17.812	-17.812	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.040	-0.025	17.295	0.899	0.899	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.044	0.043	19.922	1.005	1.005	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.023	-0.047	20.988	-0.158	-0.158	0.000	0.000	0.000	0.000
120	A	121	GLY	0	-0.012	0.008	17.166	0.043	0.043	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.061	-0.034	16.044	-0.860	-0.860	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.027	0.023	12.459	0.161	0.161	0.000	0.000	0.000	0.000
123	A	124	GLN	0	0.045	0.025	15.197	0.465	0.465	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.029	0.016	10.451	-0.508	-0.508	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.007	0.004	12.476	1.794	1.794	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.013	0.010	9.453	-2.203	-2.203	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.012	0.018	10.903	2.165	2.165	0.000	0.000	0.000	0.000
128	A	129	THR	0	0.017	-0.020	11.127	-1.924	-1.924	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.039	-0.016	13.272	1.980	1.980	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.000	-0.005	14.849	-0.994	-0.994	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.865	-0.930	16.469	-16.087	-16.087	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.021	-0.014	18.941	-0.122	-0.122	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.816	-0.873	21.102	-12.538	-12.538	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.014	0.021	22.456	0.191	0.191	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.066	-0.031	25.102	0.543	0.543	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.039	0.016	24.677	-0.377	-0.377	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.906	0.962	23.573	10.264	10.264	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.059	0.028	19.694	0.017	0.017	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.039	0.015	20.934	0.577	0.577	0.000	0.000	0.000	0.000
140	A	141	CYS	0	-0.061	-0.037	19.528	0.280	0.280	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.012	0.013	17.507	-0.713	-0.713	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.005	-0.008	16.941	0.983	0.983	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.862	-0.904	15.218	-19.287	-19.287	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.022	-0.019	14.367	1.097	1.097	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.028	0.017	15.083	-1.127	-1.127	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.008	0.011	12.623	1.255	1.255	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.891	0.949	14.249	14.238	14.238	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.019	0.006	9.654	-0.210	-0.210	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.065	0.027	14.795	0.311	0.311	0.000	0.000	0.000	0.000

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