FMO DATABASE

FMODB ID: 49RMN

Calculation Name: 5CN2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CN2

Chain ID: A

ChEMBL ID:

UniProt ID: Q06336

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	115
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-904902.50799
FMO2-HF: Nuclear repulsion	860319.68686
FMO2-HF: Total energy	-44582.82113
FMO2-MP2: Total energy	-44713.222562

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:443:GLN)

Summations of interaction energy for fragment #1(A:443:GLN)

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.
5.333	8.969	0.241	-1.523	-2.353	-0.001

Interaction energy analysis for fragmet #1(A:443:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.013

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	445	HIS	0	-0.014	0.004	3.528	-1.630	0.453	0.012	-0.976	-1.118	0.000
4	A	446	ILE	0	0.024	0.000	5.738	0.389	0.389	0.000	0.000	0.000	0.000
5	A	447	LEU	0	-0.070	-0.027	9.357	-0.099	-0.099	0.000	0.000	0.000	0.000
6	A	448	ASN	0	-0.004	-0.023	12.170	-0.080	-0.080	0.000	0.000	0.000	0.000
7	A	449	GLN	0	0.004	-0.003	13.330	0.097	0.097	0.000	0.000	0.000	0.000
8	A	450	SER	0	-0.003	0.001	16.171	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	451	ASP	-1	-0.860	-0.945	19.495	0.180	0.180	0.000	0.000	0.000	0.000
10	A	452	HIS	0	-0.033	-0.025	21.874	0.007	0.007	0.000	0.000	0.000	0.000
11	A	453	LEU	0	-0.005	-0.002	17.235	0.032	0.032	0.000	0.000	0.000	0.000
12	A	454	ARG	1	0.858	0.937	10.558	-0.754	-0.754	0.000	0.000	0.000	0.000
13	A	455	ILE	0	-0.011	0.007	12.794	0.075	0.075	0.000	0.000	0.000	0.000
14	A	456	ASP	-1	-0.817	-0.912	7.952	1.095	1.095	0.000	0.000	0.000	0.000
15	A	457	TYR	0	-0.030	-0.025	7.433	0.088	0.088	0.000	0.000	0.000	0.000
16	A	458	GLU	-1	-0.891	-0.926	2.728	9.063	10.486	0.230	-0.537	-1.116	-0.001
17	A	459	LEU	0	-0.015	-0.027	4.315	-0.295	-0.165	-0.001	-0.010	-0.119	0.000
18	A	460	THR	0	0.010	0.012	5.608	-0.299	-0.299	0.000	0.000	0.000	0.000
19	A	461	ARG	1	0.824	0.912	7.741	-0.359	-0.359	0.000	0.000	0.000	0.000
20	A	462	GLU	-1	-0.910	-0.960	11.094	1.030	1.030	0.000	0.000	0.000	0.000
21	A	463	SER	0	0.019	0.008	13.348	-0.110	-0.110	0.000	0.000	0.000	0.000
22	A	464	MET	0	0.018	-0.001	15.817	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	465	THR	0	0.020	-0.002	18.270	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	466	LYS	1	0.943	0.984	15.655	-0.585	-0.585	0.000	0.000	0.000	0.000
25	A	467	LEU	0	-0.005	-0.007	11.202	0.000	0.000	0.000	0.000	0.000	0.000
26	A	468	ARG	1	0.955	0.984	9.285	-1.932	-1.932	0.000	0.000	0.000	0.000
27	A	469	LEU	0	0.013	-0.004	9.348	0.190	0.190	0.000	0.000	0.000	0.000
28	A	470	VAL	0	-0.049	-0.016	7.676	-0.263	-0.263	0.000	0.000	0.000	0.000
29	A	471	ILE	0	0.008	0.007	8.302	0.183	0.183	0.000	0.000	0.000	0.000
30	A	472	PHE	0	-0.001	-0.009	6.821	0.051	0.051	0.000	0.000	0.000	0.000
31	A	473	TYR	0	0.008	-0.020	11.166	-0.116	-0.116	0.000	0.000	0.000	0.000
32	A	474	SER	0	-0.009	-0.012	12.502	0.037	0.037	0.000	0.000	0.000	0.000
33	A	475	ASN	0	-0.011	0.020	15.130	-0.053	-0.053	0.000	0.000	0.000	0.000
34	A	476	ILE	0	-0.050	-0.033	16.409	0.015	0.015	0.000	0.000	0.000	0.000
35	A	477	SER	0	0.026	0.018	19.240	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	478	SER	0	0.019	-0.009	22.997	0.017	0.017	0.000	0.000	0.000	0.000
37	A	479	ASP	-1	-0.922	-0.940	25.407	0.155	0.155	0.000	0.000	0.000	0.000
38	A	480	PRO	0	-0.028	-0.022	24.812	0.019	0.019	0.000	0.000	0.000	0.000
39	A	481	ILE	0	0.015	0.024	20.997	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	482	THR	0	-0.057	-0.037	24.170	0.013	0.013	0.000	0.000	0.000	0.000
41	A	483	ASN	0	0.018	-0.010	26.092	0.001	0.001	0.000	0.000	0.000	0.000
42	A	484	PHE	0	0.018	0.019	18.341	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	485	ALA	0	0.010	0.005	22.003	0.016	0.016	0.000	0.000	0.000	0.000
44	A	486	LEU	0	0.009	0.023	16.620	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	487	LEU	0	-0.028	-0.013	20.610	0.004	0.004	0.000	0.000	0.000	0.000
46	A	488	VAL	0	0.000	-0.009	18.006	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	489	ALA	0	-0.016	0.006	21.149	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	490	SER	0	0.023	-0.013	20.790	0.030	0.030	0.000	0.000	0.000	0.000
49	A	491	PRO	0	-0.011	-0.002	17.926	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	492	LYS	1	0.972	0.961	21.007	-0.084	-0.084	0.000	0.000	0.000	0.000
51	A	493	GLY	0	-0.011	0.014	22.197	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	494	THR	0	-0.037	-0.024	18.690	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	495	THR	0	0.031	0.030	21.223	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	496	LEU	0	-0.008	-0.011	16.775	0.027	0.027	0.000	0.000	0.000	0.000
55	A	497	SER	0	0.002	0.012	18.804	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	498	LEU	0	-0.011	-0.012	17.553	0.083	0.083	0.000	0.000	0.000	0.000
57	A	499	GLN	0	-0.017	-0.005	17.103	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	500	PRO	0	0.029	0.014	19.076	0.018	0.018	0.000	0.000	0.000	0.000
59	A	501	GLN	0	-0.038	-0.031	17.992	0.103	0.103	0.000	0.000	0.000	0.000
60	A	502	SER	0	0.004	-0.003	17.072	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	503	GLY	0	0.021	0.008	19.068	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	504	ASN	0	-0.011	-0.010	20.720	0.029	0.029	0.000	0.000	0.000	0.000
63	A	505	MET	0	-0.016	0.000	22.301	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	506	LEU	0	-0.001	0.006	17.196	0.039	0.039	0.000	0.000	0.000	0.000
65	A	507	GLN	0	0.037	0.019	21.219	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	508	SER	0	0.011	-0.015	21.410	0.027	0.027	0.000	0.000	0.000	0.000
67	A	509	ASN	0	-0.043	-0.015	19.921	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	510	SER	0	-0.003	0.028	18.079	0.018	0.018	0.000	0.000	0.000	0.000
69	A	511	ARG	1	0.981	0.962	9.330	-0.761	-0.761	0.000	0.000	0.000	0.000
70	A	512	ASP	-1	-0.853	-0.900	9.589	1.561	1.561	0.000	0.000	0.000	0.000
71	A	513	GLY	0	0.025	0.018	12.781	0.015	0.015	0.000	0.000	0.000	0.000
72	A	514	ILE	0	-0.055	-0.010	15.279	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	515	LYS	1	0.983	0.996	10.337	-1.525	-1.525	0.000	0.000	0.000	0.000
74	A	516	GLN	0	0.004	-0.012	13.032	-0.142	-0.142	0.000	0.000	0.000	0.000
75	A	517	ILE	0	-0.033	-0.002	11.624	0.129	0.129	0.000	0.000	0.000	0.000
76	A	518	ALA	0	0.052	0.019	13.477	-0.183	-0.183	0.000	0.000	0.000	0.000
77	A	519	SER	0	-0.044	-0.011	13.771	0.132	0.132	0.000	0.000	0.000	0.000
78	A	520	VAL	0	0.023	0.013	13.803	-0.086	-0.086	0.000	0.000	0.000	0.000
79	A	521	GLU	-1	-0.860	-0.938	16.258	0.388	0.388	0.000	0.000	0.000	0.000
80	A	522	GLY	0	0.032	0.032	19.007	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	523	ILE	0	0.043	0.015	20.556	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	524	SER	0	-0.021	-0.028	19.489	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	525	VAL	0	-0.007	0.024	15.259	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	526	ASN	0	0.032	0.014	17.149	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	527	LEU	0	-0.057	-0.042	19.777	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	528	GLY	0	0.006	0.011	16.593	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	529	LYS	1	0.941	0.984	17.491	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	530	PRO	0	0.031	0.011	15.778	0.012	0.012	0.000	0.000	0.000	0.000
89	A	531	ILE	0	0.003	0.013	14.984	0.025	0.025	0.000	0.000	0.000	0.000
90	A	532	LYS	1	0.922	0.957	15.497	-0.075	-0.075	0.000	0.000	0.000	0.000
91	A	533	LEU	0	0.055	0.013	14.381	0.013	0.013	0.000	0.000	0.000	0.000
92	A	534	LYS	1	0.925	0.980	17.512	-0.168	-0.168	0.000	0.000	0.000	0.000
93	A	535	TRP	0	0.013	-0.002	16.758	0.039	0.039	0.000	0.000	0.000	0.000
94	A	536	LYS	1	0.840	0.895	20.229	-0.218	-0.218	0.000	0.000	0.000	0.000
95	A	537	ALA	0	-0.005	0.008	20.191	0.029	0.029	0.000	0.000	0.000	0.000
96	A	538	ASN	0	0.010	0.002	22.303	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	539	TYR	0	-0.051	-0.087	22.182	0.026	0.026	0.000	0.000	0.000	0.000
98	A	540	CYS	0	-0.025	0.010	25.481	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	541	THR	0	0.075	0.036	26.261	0.020	0.020	0.000	0.000	0.000	0.000
100	A	542	LYS	1	0.934	0.965	27.921	-0.207	-0.207	0.000	0.000	0.000	0.000
101	A	543	GLY	0	0.012	0.010	31.188	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	544	ASP	-1	-0.807	-0.893	30.003	0.146	0.146	0.000	0.000	0.000	0.000
103	A	545	SER	0	-0.043	-0.024	29.945	0.017	0.017	0.000	0.000	0.000	0.000
104	A	546	LYS	1	0.849	0.919	25.726	-0.187	-0.187	0.000	0.000	0.000	0.000
105	A	547	GLU	-1	-0.831	-0.910	25.721	0.180	0.180	0.000	0.000	0.000	0.000
106	A	548	GLU	-1	-0.791	-0.818	20.092	0.283	0.283	0.000	0.000	0.000	0.000
107	A	549	SER	0	-0.047	-0.029	21.729	0.010	0.010	0.000	0.000	0.000	0.000
108	A	550	GLY	0	0.081	0.044	19.493	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	551	THR	0	-0.082	-0.055	19.179	0.010	0.010	0.000	0.000	0.000	0.000
110	A	552	THR	0	0.052	0.038	12.857	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	553	SER	0	-0.026	-0.021	14.196	0.041	0.041	0.000	0.000	0.000	0.000
112	A	554	LEU	0	-0.016	-0.001	10.927	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	555	PRO	0	0.001	0.007	6.868	0.042	0.042	0.000	0.000	0.000	0.000
114	A	556	THR	0	-0.002	-0.009	9.887	0.109	0.109	0.000	0.000	0.000	0.000
115	A	557	ILE	0	0.049	0.049	9.854	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:443:GLN)