FMO DATABASE

FMODB ID: YZ6K2

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	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	115
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-907291.889754
FMO2-HF: Nuclear repulsion	862708.147997
FMO2-HF: Total energy	-44583.741757
FMO2-MP2: Total energy	-44714.177799

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.
-0.672	1.984	0.121	-1.081	-1.695	0

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 : 0.024 / q_NPA : -0.011

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].
3	A	445	HIS	0	-0.022	-0.006	3.040	-1.448	0.543	0.075	-0.916	-1.149
4	A	446	ILE	0	0.023	0.003	6.039	0.408	0.408	0.000	0.000	0.000
5	A	447	LEU	0	-0.063	-0.029	9.536	-0.068	-0.068	0.000	0.000	0.000
6	A	448	ASN	0	-0.012	-0.040	12.546	-0.027	-0.027	0.000	0.000	0.000
7	A	449	GLN	0	-0.012	-0.018	14.209	0.050	0.050	0.000	0.000	0.000
8	A	450	SER	0	0.006	0.012	16.138	-0.019	-0.019	0.000	0.000	0.000
9	A	451	ASP	-1	-0.858	-0.941	19.348	-0.019	-0.019	0.000	0.000	0.000
10	A	452	HIS	0	-0.045	-0.027	21.526	0.016	0.016	0.000	0.000	0.000
11	A	453	LEU	0	-0.014	-0.006	17.367	0.027	0.027	0.000	0.000	0.000
12	A	454	ARG	1	0.814	0.904	9.888	-0.277	-0.277	0.000	0.000	0.000
13	A	455	ILE	0	0.007	-0.002	13.153	0.064	0.064	0.000	0.000	0.000
14	A	456	ASP	-1	-0.773	-0.856	8.048	0.347	0.347	0.000	0.000	0.000
15	A	457	TYR	0	0.027	0.002	7.657	0.128	0.128	0.000	0.000	0.000
16	A	458	GLU	-1	-0.793	-0.877	3.101	1.950	2.476	0.047	-0.156	-0.417
17	A	459	LEU	0	-0.019	-0.024	4.564	0.011	0.150	-0.001	-0.009	-0.129
18	A	460	THR	0	-0.022	-0.005	5.467	0.262	0.262	0.000	0.000	0.000
19	A	461	ARG	1	0.881	0.921	8.124	-0.519	-0.519	0.000	0.000	0.000
20	A	462	GLU	-1	-0.829	-0.906	11.512	0.998	0.998	0.000	0.000	0.000
21	A	463	SER	0	0.026	0.004	13.963	-0.073	-0.073	0.000	0.000	0.000
22	A	464	MET	0	0.028	0.022	16.112	-0.022	-0.022	0.000	0.000	0.000
23	A	465	THR	0	0.003	-0.009	18.326	-0.056	-0.056	0.000	0.000	0.000
24	A	466	LYS	1	0.838	0.930	15.749	-0.630	-0.630	0.000	0.000	0.000
25	A	467	LEU	0	-0.004	-0.005	11.501	0.052	0.052	0.000	0.000	0.000
26	A	468	ARG	1	0.939	0.971	9.743	-1.669	-1.669	0.000	0.000	0.000
27	A	469	LEU	0	-0.011	0.000	9.019	0.141	0.141	0.000	0.000	0.000
28	A	470	VAL	0	-0.037	-0.018	7.606	-0.001	-0.001	0.000	0.000	0.000
29	A	471	ILE	0	0.025	0.010	8.218	0.002	0.002	0.000	0.000	0.000
30	A	472	PHE	0	-0.025	-0.020	7.159	0.124	0.124	0.000	0.000	0.000
31	A	473	TYR	0	0.005	-0.021	11.609	-0.121	-0.121	0.000	0.000	0.000
32	A	474	SER	0	-0.003	-0.003	13.042	0.054	0.054	0.000	0.000	0.000
33	A	475	ASN	0	0.005	0.015	15.509	-0.052	-0.052	0.000	0.000	0.000
34	A	476	ILE	0	-0.061	-0.033	16.563	0.011	0.011	0.000	0.000	0.000
35	A	477	SER	0	0.015	0.008	19.492	-0.019	-0.019	0.000	0.000	0.000
36	A	478	SER	0	0.028	-0.012	23.126	0.011	0.011	0.000	0.000	0.000
37	A	479	ASP	-1	-0.872	-0.893	25.494	0.046	0.046	0.000	0.000	0.000
38	A	480	PRO	0	-0.020	-0.005	24.888	0.007	0.007	0.000	0.000	0.000
39	A	481	ILE	0	0.027	0.041	21.196	-0.008	-0.008	0.000	0.000	0.000
40	A	482	THR	0	-0.047	-0.048	24.592	0.015	0.015	0.000	0.000	0.000
41	A	483	ASN	0	0.000	-0.018	26.470	-0.002	-0.002	0.000	0.000	0.000
42	A	484	PHE	0	0.006	0.013	18.673	-0.008	-0.008	0.000	0.000	0.000
43	A	485	ALA	0	0.017	0.016	22.396	0.020	0.020	0.000	0.000	0.000
44	A	486	LEU	0	-0.005	0.009	16.404	-0.027	-0.027	0.000	0.000	0.000
45	A	487	LEU	0	-0.014	-0.004	20.651	0.014	0.014	0.000	0.000	0.000
46	A	488	VAL	0	0.007	-0.015	18.321	-0.018	-0.018	0.000	0.000	0.000
47	A	489	ALA	0	-0.013	0.005	21.507	0.004	0.004	0.000	0.000	0.000
48	A	490	SER	0	0.017	-0.024	21.200	0.006	0.006	0.000	0.000	0.000
49	A	491	PRO	0	-0.012	-0.003	18.067	-0.018	-0.018	0.000	0.000	0.000
50	A	492	LYS	1	0.960	0.954	21.248	0.013	0.013	0.000	0.000	0.000
51	A	493	GLY	0	0.004	0.022	22.329	-0.004	-0.004	0.000	0.000	0.000
52	A	494	THR	0	-0.091	-0.051	18.178	0.000	0.000	0.000	0.000	0.000
53	A	495	THR	0	0.082	0.069	21.343	-0.021	-0.021	0.000	0.000	0.000
54	A	496	LEU	0	-0.020	-0.016	17.051	0.017	0.017	0.000	0.000	0.000
55	A	497	SER	0	0.010	0.001	18.680	-0.027	-0.027	0.000	0.000	0.000
56	A	498	LEU	0	-0.042	-0.022	17.258	0.065	0.065	0.000	0.000	0.000
57	A	499	GLN	0	0.005	0.008	16.752	0.046	0.046	0.000	0.000	0.000
58	A	500	PRO	0	0.031	0.009	18.837	-0.013	-0.013	0.000	0.000	0.000
59	A	501	GLN	0	-0.056	-0.052	17.880	0.049	0.049	0.000	0.000	0.000
60	A	502	SER	0	0.010	-0.005	17.429	-0.013	-0.013	0.000	0.000	0.000
61	A	503	GLY	0	0.029	0.019	19.315	-0.015	-0.015	0.000	0.000	0.000
62	A	504	ASN	0	0.004	0.007	21.433	0.010	0.010	0.000	0.000	0.000
63	A	505	MET	0	-0.026	-0.008	22.718	-0.025	-0.025	0.000	0.000	0.000
64	A	506	LEU	0	-0.015	0.005	17.472	0.027	0.027	0.000	0.000	0.000
65	A	507	GLN	0	0.081	0.026	21.356	-0.034	-0.034	0.000	0.000	0.000
66	A	508	SER	0	-0.007	-0.028	21.745	0.010	0.010	0.000	0.000	0.000
67	A	509	ASN	0	-0.052	-0.018	20.000	0.003	0.003	0.000	0.000	0.000
68	A	510	SER	0	-0.020	0.007	18.498	0.020	0.020	0.000	0.000	0.000
69	A	511	ARG	1	0.951	0.949	9.119	-0.350	-0.350	0.000	0.000	0.000
70	A	512	ASP	-1	-0.853	-0.927	9.454	0.765	0.765	0.000	0.000	0.000
71	A	513	GLY	0	0.032	0.032	13.036	0.063	0.063	0.000	0.000	0.000
72	A	514	ILE	0	-0.059	-0.019	15.603	-0.014	-0.014	0.000	0.000	0.000
73	A	515	LYS	1	0.948	0.986	10.185	-1.485	-1.485	0.000	0.000	0.000
74	A	516	GLN	0	0.026	0.006	13.195	-0.096	-0.096	0.000	0.000	0.000
75	A	517	ILE	0	-0.033	0.004	12.222	0.091	0.091	0.000	0.000	0.000
76	A	518	ALA	0	0.040	0.020	13.047	-0.129	-0.129	0.000	0.000	0.000
77	A	519	SER	0	-0.016	-0.007	13.381	0.126	0.126	0.000	0.000	0.000
78	A	520	VAL	0	0.002	0.007	14.448	-0.074	-0.074	0.000	0.000	0.000
79	A	521	GLU	-1	-0.810	-0.903	16.485	0.381	0.381	0.000	0.000	0.000
80	A	522	GLY	0	0.045	0.023	19.326	-0.028	-0.028	0.000	0.000	0.000
81	A	523	ILE	0	0.058	0.023	20.629	-0.004	-0.004	0.000	0.000	0.000
82	A	524	SER	0	-0.013	-0.018	19.648	-0.012	-0.012	0.000	0.000	0.000
83	A	525	VAL	0	0.006	0.025	15.381	-0.038	-0.038	0.000	0.000	0.000
84	A	526	ASN	0	0.008	0.003	17.273	0.020	0.020	0.000	0.000	0.000
85	A	527	LEU	0	-0.058	-0.031	19.977	-0.015	-0.015	0.000	0.000	0.000
86	A	528	GLY	0	0.009	0.009	16.507	-0.023	-0.023	0.000	0.000	0.000
87	A	529	LYS	1	0.925	0.973	16.928	-0.016	-0.016	0.000	0.000	0.000
88	A	530	PRO	0	0.046	0.007	15.672	0.006	0.006	0.000	0.000	0.000
89	A	531	ILE	0	0.001	0.018	14.866	0.033	0.033	0.000	0.000	0.000
90	A	532	LYS	1	0.929	0.968	15.485	0.074	0.074	0.000	0.000	0.000
91	A	533	LEU	0	0.050	0.021	14.005	0.037	0.037	0.000	0.000	0.000
92	A	534	LYS	1	0.912	0.963	17.411	-0.020	-0.020	0.000	0.000	0.000
93	A	535	TRP	0	-0.014	-0.012	16.899	0.043	0.043	0.000	0.000	0.000
94	A	536	LYS	1	0.831	0.889	20.534	-0.063	-0.063	0.000	0.000	0.000
95	A	537	ALA	0	-0.006	0.009	20.259	0.023	0.023	0.000	0.000	0.000
96	A	538	ASN	0	-0.013	-0.014	22.413	-0.018	-0.018	0.000	0.000	0.000
97	A	539	TYR	0	-0.023	-0.039	22.301	0.022	0.022	0.000	0.000	0.000
98	A	540	CYS	0	-0.007	0.020	25.980	-0.012	-0.012	0.000	0.000	0.000
99	A	541	THR	0	0.056	0.026	26.529	0.013	0.013	0.000	0.000	0.000
100	A	542	LYS	1	0.880	0.928	28.354	-0.088	-0.088	0.000	0.000	0.000
101	A	543	GLY	0	0.022	0.007	31.289	-0.006	-0.006	0.000	0.000	0.000
102	A	544	ASP	-1	-0.853	-0.902	30.053	0.019	0.019	0.000	0.000	0.000
103	A	545	SER	0	-0.027	-0.023	30.167	0.013	0.013	0.000	0.000	0.000
104	A	546	LYS	1	0.880	0.957	25.579	-0.023	-0.023	0.000	0.000	0.000
105	A	547	GLU	-1	-0.817	-0.911	25.658	0.039	0.039	0.000	0.000	0.000
106	A	548	GLU	-1	-0.786	-0.833	19.672	0.015	0.015	0.000	0.000	0.000
107	A	549	SER	0	-0.033	-0.024	21.764	0.013	0.013	0.000	0.000	0.000
108	A	550	GLY	0	0.081	0.047	19.488	-0.019	-0.019	0.000	0.000	0.000
109	A	551	THR	0	-0.109	-0.086	19.424	0.027	0.027	0.000	0.000	0.000
110	A	552	THR	0	0.043	0.052	13.062	0.005	0.005	0.000	0.000	0.000
111	A	553	SER	0	-0.024	-0.021	14.682	0.054	0.054	0.000	0.000	0.000
112	A	554	LEU	0	0.013	0.017	10.662	-0.060	-0.060	0.000	0.000	0.000
113	A	555	PRO	0	-0.006	0.004	7.403	0.091	0.091	0.000	0.000	0.000
114	A	556	THR	0	0.027	0.009	10.359	0.104	0.104	0.000	0.000	0.000
115	A	557	ILE	0	-0.031	-0.002	9.789	0.069	0.069	0.000	0.000	0.000

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