FMO DATABASE

FMODB ID: N1VYQ

Calculation Name: 3ENC-A-Xray320

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	81
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-512303.893708
FMO2-HF: Nuclear repulsion	481030.900284
FMO2-HF: Total energy	-31272.993424
FMO2-MP2: Total energy	-31366.374568

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:1:ACE )

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

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.
1.933	2.897	-0.005	-0.451	-0.507	0

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.079 / q_NPA : 0.036

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	3	ALA	0	-0.007	0.010	3.764	0.802	1.766	-0.005	-0.451	-0.507
4	A	4	LYS	1	0.936	0.968	5.688	1.513	1.513	0.000	0.000	0.000
5	A	5	ARG	1	0.996	1.016	8.789	0.196	0.196	0.000	0.000	0.000
6	A	6	VAL	0	-0.039	-0.010	9.459	0.005	0.005	0.000	0.000	0.000
7	A	7	GLN	0	-0.006	-0.017	12.495	0.003	0.003	0.000	0.000	0.000
8	A	8	ALA	0	0.004	0.017	16.024	0.006	0.006	0.000	0.000	0.000
9	A	9	LYS	1	0.984	0.991	18.025	-0.020	-0.020	0.000	0.000	0.000
10	A	10	ILE	0	-0.047	-0.022	20.335	0.006	0.006	0.000	0.000	0.000
11	A	11	GLU	-1	-0.821	-0.881	24.110	0.022	0.022	0.000	0.000	0.000
12	A	12	MET	0	-0.065	-0.028	27.562	0.007	0.007	0.000	0.000	0.000
13	A	13	GLU	-1	-0.808	-0.923	30.089	0.028	0.028	0.000	0.000	0.000
14	A	14	PHE	0	-0.037	-0.025	30.964	0.004	0.004	0.000	0.000	0.000
15	A	15	PRO	0	-0.010	-0.007	36.413	-0.002	-0.002	0.000	0.000	0.000
16	A	16	SER	0	0.050	0.022	40.191	-0.002	-0.002	0.000	0.000	0.000
17	A	17	GLU	-1	-0.767	-0.899	39.675	0.021	0.021	0.000	0.000	0.000
18	A	18	ASP	-1	-0.934	-0.953	39.776	0.023	0.023	0.000	0.000	0.000
19	A	19	VAL	0	-0.089	-0.066	37.868	0.001	0.001	0.000	0.000	0.000
20	A	20	ALA	0	-0.044	0.011	35.551	0.003	0.003	0.000	0.000	0.000
21	A	21	LYS	1	0.954	0.966	35.520	-0.019	-0.019	0.000	0.000	0.000
22	A	22	VAL	0	0.014	0.025	36.644	0.001	0.001	0.000	0.000	0.000
23	A	23	VAL	0	-0.005	0.005	31.724	0.002	0.002	0.000	0.000	0.000
24	A	24	TYR	0	-0.019	-0.020	30.816	0.003	0.003	0.000	0.000	0.000
25	A	25	GLU	-1	-0.927	-0.985	32.147	0.027	0.027	0.000	0.000	0.000
26	A	26	ALA	0	-0.005	0.013	33.820	0.000	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.016	-0.012	27.412	0.003	0.003	0.000	0.000	0.000
28	A	28	LEU	0	-0.001	0.007	28.587	0.003	0.003	0.000	0.000	0.000
29	A	29	TYR	0	0.061	0.023	30.083	-0.001	-0.001	0.000	0.000	0.000
30	A	30	GLU	-1	-0.918	-0.956	27.940	0.072	0.072	0.000	0.000	0.000
31	A	31	HIS	0	-0.042	-0.021	24.295	0.007	0.007	0.000	0.000	0.000
32	A	32	LEU	0	-0.043	-0.028	26.519	-0.001	-0.001	0.000	0.000	0.000
33	A	33	SER	0	-0.058	-0.025	29.226	-0.003	-0.003	0.000	0.000	0.000
34	A	34	VAL	0	-0.040	-0.013	23.404	0.005	0.005	0.000	0.000	0.000
35	A	35	PRO	0	-0.011	0.000	24.065	0.001	0.001	0.000	0.000	0.000
36	A	36	TYR	0	-0.039	-0.016	20.294	0.005	0.005	0.000	0.000	0.000
37	A	37	ARG	1	0.978	1.006	19.683	-0.021	-0.021	0.000	0.000	0.000
38	A	38	ARG	1	0.928	0.977	13.862	-0.147	-0.147	0.000	0.000	0.000
39	A	39	SER	0	0.071	0.001	13.494	0.024	0.024	0.000	0.000	0.000
40	A	40	GLU	-1	-0.988	-0.994	15.906	-0.032	-0.032	0.000	0.000	0.000
41	A	41	ILE	0	-0.041	-0.035	18.548	0.010	0.010	0.000	0.000	0.000
42	A	42	ASP	-1	-0.890	-0.935	21.617	0.006	0.006	0.000	0.000	0.000
43	A	43	PHE	0	-0.012	-0.025	25.021	0.001	0.001	0.000	0.000	0.000
44	A	44	LYS	1	0.942	0.968	26.613	-0.016	-0.016	0.000	0.000	0.000
45	A	45	LEU	0	0.021	0.044	30.115	0.003	0.003	0.000	0.000	0.000
46	A	46	GLU	-1	-0.943	-0.970	33.085	0.013	0.013	0.000	0.000	0.000
47	A	47	GLY	0	-0.010	0.004	35.830	-0.001	-0.001	0.000	0.000	0.000
48	A	48	LYS	1	0.987	0.959	37.057	-0.020	-0.020	0.000	0.000	0.000
49	A	49	LYS	1	0.823	0.906	31.685	-0.024	-0.024	0.000	0.000	0.000
50	A	50	ILE	0	-0.027	0.000	28.478	-0.001	-0.001	0.000	0.000	0.000
51	A	51	ILE	0	-0.049	-0.027	26.675	0.004	0.004	0.000	0.000	0.000
52	A	52	LEU	0	-0.040	-0.008	21.881	0.002	0.002	0.000	0.000	0.000
53	A	53	ASP	-1	-0.786	-0.880	21.832	0.027	0.027	0.000	0.000	0.000
54	A	54	ILE	0	-0.040	-0.041	16.537	0.004	0.004	0.000	0.000	0.000
55	A	55	LYS	1	0.906	0.945	13.795	0.047	0.047	0.000	0.000	0.000
56	A	56	ALA	0	-0.026	-0.012	10.665	0.021	0.021	0.000	0.000	0.000
57	A	57	THR	0	0.010	-0.005	8.193	-0.017	-0.017	0.000	0.000	0.000
58	A	58	ASP	-1	-0.820	-0.926	5.287	0.442	0.442	0.000	0.000	0.000
59	A	59	SER	0	0.036	-0.011	5.035	-0.014	-0.014	0.000	0.000	0.000
60	A	60	SER	0	-0.044	-0.032	7.117	-0.061	-0.061	0.000	0.000	0.000
61	A	61	ALA	0	-0.088	0.002	8.393	-0.072	-0.072	0.000	0.000	0.000
62	A	62	LEU	0	0.046	0.017	10.349	-0.054	-0.054	0.000	0.000	0.000
63	A	63	ARG	1	1.019	1.017	10.529	-0.555	-0.555	0.000	0.000	0.000
64	A	64	GLY	0	-0.009	-0.008	12.935	-0.031	-0.031	0.000	0.000	0.000
65	A	65	THR	0	0.017	-0.004	14.835	-0.032	-0.032	0.000	0.000	0.000
66	A	66	VAL	0	0.047	0.019	16.276	-0.020	-0.020	0.000	0.000	0.000
67	A	67	ASN	0	-0.098	-0.047	17.350	-0.013	-0.013	0.000	0.000	0.000
68	A	68	SER	0	-0.012	-0.006	18.667	-0.015	-0.015	0.000	0.000	0.000
69	A	69	TYR	0	0.041	0.007	20.328	-0.015	-0.015	0.000	0.000	0.000
70	A	70	LEU	0	0.053	0.029	21.342	-0.009	-0.009	0.000	0.000	0.000
71	A	71	ARG	1	0.862	0.936	21.888	-0.155	-0.155	0.000	0.000	0.000
72	A	72	TRP	0	0.056	0.044	23.978	-0.006	-0.006	0.000	0.000	0.000
73	A	73	ILE	0	0.052	0.018	26.346	-0.006	-0.006	0.000	0.000	0.000
74	A	74	LYS	1	0.900	0.951	26.302	-0.101	-0.101	0.000	0.000	0.000
75	A	75	ALA	0	-0.037	-0.024	29.013	-0.004	-0.004	0.000	0.000	0.000
76	A	76	ALA	0	0.015	0.017	30.785	-0.004	-0.004	0.000	0.000	0.000
77	A	77	ILE	0	-0.056	-0.031	31.763	-0.004	-0.004	0.000	0.000	0.000
78	A	78	ASP	-1	-0.913	-0.964	32.778	0.065	0.065	0.000	0.000	0.000
79	A	79	VAL	0	-0.087	-0.022	35.437	-0.003	-0.003	0.000	0.000	0.000
80	A	80	ILE	0	0.013	0.002	37.506	-0.003	-0.003	0.000	0.000	0.000
81	A	81	NME	0	-0.052	-0.012	39.497	-0.001	-0.001	0.000	0.000	0.000

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