FMO DATABASE

FMODB ID: YY322

Calculation Name: 3ENC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ENC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TZI1

Base Structure: X-ray

Registration Date: 2023-06-20

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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-509227.337952
FMO2-HF: Nuclear repulsion	478124.063326
FMO2-HF: Total energy	-31103.274626
FMO2-MP2: Total energy	-31196.052097

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:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
72.242	74.371	0.259	-0.969	-1.42	0.005

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.997 / q_NPA : 0.985

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

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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	LYS	1	0.908	0.931	2.470	44.319	46.448	0.259	-0.969	-1.420	0.005
4	A	5	ARG	1	0.979	1.008	6.380	22.075	22.075	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.001	-0.003	9.013	-0.627	-0.627	0.000	0.000	0.000	0.000
6	A	7	GLN	0	0.014	0.005	11.796	0.994	0.994	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.004	0.012	15.584	-0.404	-0.404	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.872	0.923	17.943	12.225	12.225	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.049	-0.028	20.430	-0.147	-0.147	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.809	-0.882	24.202	-10.330	-10.330	0.000	0.000	0.000	0.000
11	A	12	MET	0	-0.044	-0.022	27.811	-0.215	-0.215	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.817	-0.912	30.314	-8.664	-8.664	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.003	-0.003	31.927	-0.051	-0.051	0.000	0.000	0.000	0.000
14	A	15	PRO	0	-0.009	-0.010	36.794	0.084	0.084	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.058	0.028	40.590	0.050	0.050	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.733	-0.870	40.164	-7.669	-7.669	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.932	-0.954	40.430	-6.965	-6.965	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.092	-0.071	38.794	0.068	0.068	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.055	0.012	36.112	-0.190	-0.190	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.913	0.941	36.313	7.388	7.388	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.014	0.021	37.616	-0.126	-0.126	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.010	0.010	32.659	-0.122	-0.122	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.014	-0.016	31.014	-0.325	-0.325	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.927	-0.988	33.219	-7.780	-7.780	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.007	0.013	35.164	0.052	0.052	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.021	-0.018	28.702	-0.140	-0.140	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.024	0.004	29.931	-0.331	-0.331	0.000	0.000	0.000	0.000
28	A	29	TYR	0	0.067	0.024	31.395	-0.080	-0.080	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.921	-0.951	29.714	-9.081	-9.081	0.000	0.000	0.000	0.000
30	A	31	HIS	0	-0.018	-0.008	25.472	-0.712	-0.712	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.034	-0.021	27.905	-0.213	-0.213	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.063	-0.030	30.600	0.115	0.115	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.037	-0.012	25.532	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.001	0.007	25.656	-0.421	-0.421	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.040	-0.015	22.019	-0.222	-0.222	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.923	0.965	21.229	11.205	11.205	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.943	0.993	15.887	13.672	13.672	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.074	0.017	14.538	-0.432	-0.432	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.885	-0.934	16.954	-14.999	-14.999	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.029	-0.020	19.012	-0.293	-0.293	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.837	-0.895	22.216	-10.404	-10.404	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.008	-0.016	25.334	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.864	0.916	27.232	10.322	10.322	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.017	0.044	30.606	-0.174	-0.174	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.952	-0.974	33.592	-8.711	-8.711	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.017	0.011	36.067	0.223	0.223	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.915	0.914	37.369	8.180	8.180	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.831	0.912	31.101	9.562	9.562	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.025	-0.001	29.302	0.073	0.073	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.040	-0.026	26.936	-0.309	-0.309	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.004	0.005	22.743	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.766	-0.843	21.983	-12.690	-12.690	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.042	-0.040	17.066	0.065	0.065	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.832	0.874	14.727	15.622	15.622	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.037	-0.009	11.749	0.574	0.574	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.019	0.004	9.447	-0.598	-0.598	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.794	-0.914	6.020	-25.202	-25.202	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.004	-0.015	6.151	1.096	1.096	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.004	-0.021	8.070	1.730	1.730	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.093	0.001	9.853	1.277	1.277	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.065	0.024	11.776	0.909	0.909	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.969	0.991	11.487	19.484	19.484	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.008	0.005	14.438	0.814	0.814	0.000	0.000	0.000	0.000
64	A	65	THR	0	0.001	-0.016	16.334	0.992	0.992	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.033	0.011	17.443	0.604	0.604	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.090	-0.046	17.900	0.984	0.984	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.015	-0.002	20.232	0.536	0.536	0.000	0.000	0.000	0.000
68	A	69	TYR	0	0.046	0.002	21.891	0.449	0.449	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.051	0.028	21.833	0.365	0.365	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.875	0.941	23.434	11.623	11.623	0.000	0.000	0.000	0.000
71	A	72	TRP	0	0.060	0.037	25.266	0.161	0.161	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.043	0.015	26.635	0.243	0.243	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.893	0.953	27.585	10.184	10.184	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.013	-0.013	30.384	0.225	0.225	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.006	0.013	32.121	0.245	0.245	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.039	-0.027	32.787	0.191	0.191	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.921	-0.973	33.793	-8.356	-8.356	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.071	-0.015	36.736	0.233	0.233	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.036	-0.007	37.607	0.112	0.112	0.000	0.000	0.000	0.000

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