FMO DATABASE

FMODB ID: 52ZLZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-905722.195406
FMO2-HF: Nuclear repulsion	861138.694247
FMO2-HF: Total energy	-44583.501159
FMO2-MP2: Total energy	-44713.855668

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.
0.041	3.195	0.161	-1.326	-1.989	-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 : 0.002 / q_NPA : -0.016

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	-0.021	0.001	3.266	-1.220	1.087	0.051	-1.074	-1.284	-0.001
4	A	446	ILE	0	0.031	0.003	5.762	0.349	0.349	0.000	0.000	0.000	0.000
5	A	447	LEU	0	-0.079	-0.030	9.384	-0.069	-0.069	0.000	0.000	0.000	0.000
6	A	448	ASN	0	-0.010	-0.032	12.193	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	449	GLN	0	-0.012	-0.009	14.344	0.069	0.069	0.000	0.000	0.000	0.000
8	A	450	SER	0	-0.002	0.002	16.200	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	451	ASP	-1	-0.832	-0.936	19.525	0.052	0.052	0.000	0.000	0.000	0.000
10	A	452	HIS	0	-0.071	-0.040	21.852	0.011	0.011	0.000	0.000	0.000	0.000
11	A	453	LEU	0	-0.018	-0.002	17.304	0.026	0.026	0.000	0.000	0.000	0.000
12	A	454	ARG	1	0.792	0.889	10.163	-0.388	-0.388	0.000	0.000	0.000	0.000
13	A	455	ILE	0	0.008	0.011	12.963	0.060	0.060	0.000	0.000	0.000	0.000
14	A	456	ASP	-1	-0.762	-0.863	8.069	0.510	0.510	0.000	0.000	0.000	0.000
15	A	457	TYR	0	0.001	-0.014	7.411	0.104	0.104	0.000	0.000	0.000	0.000
16	A	458	GLU	-1	-0.811	-0.883	2.810	2.679	3.396	0.111	-0.243	-0.585	0.000
17	A	459	LEU	0	-0.015	-0.025	4.335	0.094	0.224	-0.001	-0.009	-0.120	0.000
18	A	460	THR	0	0.006	0.007	5.615	-0.136	-0.136	0.000	0.000	0.000	0.000
19	A	461	ARG	1	0.887	0.942	7.752	-0.344	-0.344	0.000	0.000	0.000	0.000
20	A	462	GLU	-1	-0.865	-0.930	11.099	0.964	0.964	0.000	0.000	0.000	0.000
21	A	463	SER	0	0.023	0.002	13.595	-0.074	-0.074	0.000	0.000	0.000	0.000
22	A	464	MET	0	0.012	0.011	15.820	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	465	THR	0	0.007	-0.010	18.271	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	466	LYS	1	0.874	0.950	15.660	-0.585	-0.585	0.000	0.000	0.000	0.000
25	A	467	LEU	0	-0.012	-0.008	11.191	0.020	0.020	0.000	0.000	0.000	0.000
26	A	468	ARG	1	0.948	0.980	9.693	-1.631	-1.631	0.000	0.000	0.000	0.000
27	A	469	LEU	0	-0.003	-0.007	9.367	0.095	0.095	0.000	0.000	0.000	0.000
28	A	470	VAL	0	-0.040	-0.008	7.709	-0.103	-0.103	0.000	0.000	0.000	0.000
29	A	471	ILE	0	0.014	0.007	8.326	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	472	PHE	0	0.001	-0.010	6.869	0.080	0.080	0.000	0.000	0.000	0.000
31	A	473	TYR	0	-0.001	-0.022	11.270	-0.113	-0.113	0.000	0.000	0.000	0.000
32	A	474	SER	0	-0.004	-0.006	12.728	0.043	0.043	0.000	0.000	0.000	0.000
33	A	475	ASN	0	-0.002	0.020	15.290	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	476	ILE	0	-0.050	-0.033	16.141	0.011	0.011	0.000	0.000	0.000	0.000
35	A	477	SER	0	0.020	0.012	19.103	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	478	SER	0	0.016	-0.003	22.917	0.012	0.012	0.000	0.000	0.000	0.000
37	A	479	ASP	-1	-0.904	-0.941	25.413	0.080	0.080	0.000	0.000	0.000	0.000
38	A	480	PRO	0	-0.020	-0.012	24.952	0.011	0.011	0.000	0.000	0.000	0.000
39	A	481	ILE	0	0.005	0.016	21.427	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	482	THR	0	-0.035	-0.033	24.304	0.014	0.014	0.000	0.000	0.000	0.000
41	A	483	ASN	0	0.005	-0.013	26.214	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	484	PHE	0	0.013	0.019	18.476	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	485	ALA	0	0.027	0.018	22.082	0.017	0.017	0.000	0.000	0.000	0.000
44	A	486	LEU	0	0.000	0.012	16.450	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	487	LEU	0	-0.026	-0.008	20.677	0.011	0.011	0.000	0.000	0.000	0.000
46	A	488	VAL	0	0.015	-0.011	17.894	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	489	ALA	0	-0.022	0.006	21.169	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	490	SER	0	0.032	-0.010	20.806	0.014	0.014	0.000	0.000	0.000	0.000
49	A	491	PRO	0	-0.027	-0.011	17.794	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	492	LYS	1	0.970	0.963	21.018	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	493	GLY	0	-0.005	0.016	22.205	0.001	0.001	0.000	0.000	0.000	0.000
52	A	494	THR	0	-0.039	-0.031	18.453	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	495	THR	0	0.028	0.032	21.254	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	496	LEU	0	-0.018	-0.014	16.768	0.018	0.018	0.000	0.000	0.000	0.000
55	A	497	SER	0	0.012	0.015	18.841	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	498	LEU	0	-0.010	-0.011	17.618	0.060	0.060	0.000	0.000	0.000	0.000
57	A	499	GLN	0	-0.016	-0.005	17.181	0.021	0.021	0.000	0.000	0.000	0.000
58	A	500	PRO	0	0.036	0.013	19.075	0.002	0.002	0.000	0.000	0.000	0.000
59	A	501	GLN	0	-0.041	-0.031	18.024	0.061	0.061	0.000	0.000	0.000	0.000
60	A	502	SER	0	0.016	0.004	17.291	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	503	GLY	0	0.020	0.007	19.176	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	504	ASN	0	-0.003	-0.006	20.798	0.015	0.015	0.000	0.000	0.000	0.000
63	A	505	MET	0	-0.030	-0.008	22.417	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	506	LEU	0	-0.005	0.004	17.452	0.029	0.029	0.000	0.000	0.000	0.000
65	A	507	GLN	0	0.050	0.023	21.357	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	508	SER	0	0.006	-0.012	21.570	0.014	0.014	0.000	0.000	0.000	0.000
67	A	509	ASN	0	-0.040	-0.016	19.773	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	510	SER	0	-0.003	0.031	18.410	0.017	0.017	0.000	0.000	0.000	0.000
69	A	511	ARG	1	0.982	0.967	9.116	-0.444	-0.444	0.000	0.000	0.000	0.000
70	A	512	ASP	-1	-0.899	-0.947	9.460	0.987	0.987	0.000	0.000	0.000	0.000
71	A	513	GLY	0	0.035	0.026	12.918	0.032	0.032	0.000	0.000	0.000	0.000
72	A	514	ILE	0	-0.056	-0.014	15.414	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	515	LYS	1	0.961	0.991	10.597	-1.345	-1.345	0.000	0.000	0.000	0.000
74	A	516	GLN	0	0.001	-0.013	13.068	-0.097	-0.097	0.000	0.000	0.000	0.000
75	A	517	ILE	0	-0.029	0.000	12.258	0.072	0.072	0.000	0.000	0.000	0.000
76	A	518	ALA	0	0.054	0.021	13.469	-0.130	-0.130	0.000	0.000	0.000	0.000
77	A	519	SER	0	-0.033	-0.011	13.795	0.112	0.112	0.000	0.000	0.000	0.000
78	A	520	VAL	0	0.006	0.013	14.210	-0.074	-0.074	0.000	0.000	0.000	0.000
79	A	521	GLU	-1	-0.837	-0.931	16.270	0.351	0.351	0.000	0.000	0.000	0.000
80	A	522	GLY	0	0.050	0.035	19.019	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	523	ILE	0	0.046	0.017	20.562	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	524	SER	0	-0.026	-0.028	19.597	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	525	VAL	0	0.009	0.028	15.211	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	526	ASN	0	0.009	-0.003	17.148	0.002	0.002	0.000	0.000	0.000	0.000
85	A	527	LEU	0	-0.051	-0.035	19.777	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	528	GLY	0	0.017	0.016	16.569	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	529	LYS	1	0.927	0.979	17.478	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	530	PRO	0	0.036	0.011	15.772	0.002	0.002	0.000	0.000	0.000	0.000
89	A	531	ILE	0	0.008	0.015	15.020	0.035	0.035	0.000	0.000	0.000	0.000
90	A	532	LYS	1	0.916	0.957	15.501	0.022	0.022	0.000	0.000	0.000	0.000
91	A	533	LEU	0	0.064	0.017	13.983	0.027	0.027	0.000	0.000	0.000	0.000
92	A	534	LYS	1	0.911	0.973	17.523	-0.065	-0.065	0.000	0.000	0.000	0.000
93	A	535	TRP	0	0.003	-0.011	16.615	0.037	0.037	0.000	0.000	0.000	0.000
94	A	536	LYS	1	0.822	0.885	20.247	-0.102	-0.102	0.000	0.000	0.000	0.000
95	A	537	ALA	0	-0.006	0.009	20.248	0.022	0.022	0.000	0.000	0.000	0.000
96	A	538	ASN	0	-0.013	-0.007	22.397	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	539	TYR	0	-0.017	-0.033	22.365	0.021	0.021	0.000	0.000	0.000	0.000
98	A	540	CYS	0	-0.019	0.010	25.601	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	541	THR	0	0.079	0.040	26.395	0.013	0.013	0.000	0.000	0.000	0.000
100	A	542	LYS	1	0.911	0.953	28.072	-0.125	-0.125	0.000	0.000	0.000	0.000
101	A	543	GLY	0	0.014	0.013	31.346	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	544	ASP	-1	-0.837	-0.906	30.221	0.063	0.063	0.000	0.000	0.000	0.000
103	A	545	SER	0	-0.040	-0.027	30.064	0.013	0.013	0.000	0.000	0.000	0.000
104	A	546	LYS	1	0.880	0.941	25.824	-0.081	-0.081	0.000	0.000	0.000	0.000
105	A	547	GLU	-1	-0.806	-0.904	25.686	0.080	0.080	0.000	0.000	0.000	0.000
106	A	548	GLU	-1	-0.802	-0.848	19.909	0.102	0.102	0.000	0.000	0.000	0.000
107	A	549	SER	0	-0.033	-0.027	21.700	0.010	0.010	0.000	0.000	0.000	0.000
108	A	550	GLY	0	0.073	0.043	19.513	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	551	THR	0	-0.088	-0.059	19.168	0.016	0.016	0.000	0.000	0.000	0.000
110	A	552	THR	0	0.057	0.043	12.888	0.001	0.001	0.000	0.000	0.000	0.000
111	A	553	SER	0	-0.037	-0.020	14.364	0.045	0.045	0.000	0.000	0.000	0.000
112	A	554	LEU	0	0.004	0.007	10.830	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	555	PRO	0	0.003	0.007	6.942	0.079	0.079	0.000	0.000	0.000	0.000
114	A	556	THR	0	0.013	0.004	9.883	0.096	0.096	0.000	0.000	0.000	0.000
115	A	557	ILE	0	-0.008	0.012	9.844	0.024	0.024	0.000	0.000	0.000	0.000

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