FMO DATABASE

FMODB ID: P4N5N

Calculation Name: 1Y6X-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y6X

Chain ID: A

ChEMBL ID:

UniProt ID: P9WMM9

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	88
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-548998.666608
FMO2-HF: Nuclear repulsion	515520.157478
FMO2-HF: Total energy	-33478.50913
FMO2-MP2: Total energy	-33577.734091

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:6:ACE)

Summations of interaction energy for fragment #1(A:6: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.
-0.086	0.546	-0.009	-0.261	-0.361	0

Interaction energy analysis for fragmet #1(A:6:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / 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

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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].
3	A	8	LYS	1	0.811	0.896	3.866	2.339	2.971	-0.009	-0.261	-0.361
4	A	9	THR	0	0.015	0.008	6.662	0.296	0.296	0.000	0.000	0.000
5	A	10	PHE	0	0.063	0.021	8.782	-0.252	-0.252	0.000	0.000	0.000
6	A	11	GLU	-1	-0.895	-0.970	11.055	-0.498	-0.498	0.000	0.000	0.000
7	A	12	ASP	-1	-0.808	-0.870	6.540	-1.465	-1.465	0.000	0.000	0.000
8	A	13	LEU	0	0.041	0.026	7.666	-0.049	-0.049	0.000	0.000	0.000
9	A	14	PHE	0	0.021	0.016	8.712	0.201	0.201	0.000	0.000	0.000
10	A	15	ALA	0	-0.032	-0.023	10.932	0.111	0.111	0.000	0.000	0.000
11	A	16	GLU	-1	-0.961	-0.971	6.231	-1.493	-1.493	0.000	0.000	0.000
12	A	17	LEU	0	-0.001	-0.008	10.149	0.189	0.189	0.000	0.000	0.000
13	A	18	GLY	0	0.024	0.010	12.760	0.094	0.094	0.000	0.000	0.000
14	A	19	ASP	-1	-0.961	-0.990	12.382	-0.272	-0.272	0.000	0.000	0.000
15	A	20	ARG	1	0.916	0.962	8.595	0.586	0.586	0.000	0.000	0.000
16	A	21	ALA	0	-0.004	0.003	14.656	0.052	0.052	0.000	0.000	0.000
17	A	22	ARG	1	0.885	0.947	16.025	0.316	0.316	0.000	0.000	0.000
18	A	23	THR	0	-0.034	-0.023	15.479	0.032	0.032	0.000	0.000	0.000
19	A	24	ARG	1	0.771	0.887	17.988	0.156	0.156	0.000	0.000	0.000
20	A	25	PRO	0	0.006	0.013	14.320	0.024	0.024	0.000	0.000	0.000
21	A	26	ALA	0	-0.010	-0.036	17.358	-0.007	-0.007	0.000	0.000	0.000
22	A	27	ASP	-1	-0.936	-0.967	12.865	-0.081	-0.081	0.000	0.000	0.000
23	A	28	SER	0	-0.009	0.016	14.057	-0.032	-0.032	0.000	0.000	0.000
24	A	29	THR	0	0.070	0.027	14.581	0.029	0.029	0.000	0.000	0.000
25	A	30	THR	0	0.036	0.009	14.182	0.016	0.016	0.000	0.000	0.000
26	A	31	VAL	0	-0.024	0.003	16.589	0.013	0.013	0.000	0.000	0.000
27	A	32	ALA	0	0.038	0.022	19.153	0.012	0.012	0.000	0.000	0.000
28	A	33	ALA	0	-0.005	-0.001	19.382	0.012	0.012	0.000	0.000	0.000
29	A	34	LEU	0	-0.063	-0.034	18.501	0.007	0.007	0.000	0.000	0.000
30	A	35	ASP	-1	-0.834	-0.902	22.058	-0.117	-0.117	0.000	0.000	0.000
31	A	36	GLY	0	-0.035	-0.005	24.251	0.012	0.012	0.000	0.000	0.000
32	A	37	GLY	0	-0.017	0.001	25.783	0.009	0.009	0.000	0.000	0.000
33	A	38	VAL	0	0.035	-0.003	26.010	-0.003	-0.003	0.000	0.000	0.000
34	A	39	HIS	0	-0.040	-0.023	26.730	0.000	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.024	0.005	25.882	0.002	0.002	0.000	0.000	0.000
36	A	41	LEU	0	0.045	0.028	20.983	-0.001	-0.001	0.000	0.000	0.000
37	A	42	GLY	0	-0.002	0.003	23.177	-0.006	-0.006	0.000	0.000	0.000
38	A	43	LYS	1	0.922	0.956	25.529	0.074	0.074	0.000	0.000	0.000
39	A	44	LYS	1	0.930	0.977	19.673	0.117	0.117	0.000	0.000	0.000
40	A	45	LEU	0	0.014	0.018	19.902	0.000	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.055	-0.027	22.042	0.003	0.003	0.000	0.000	0.000
42	A	47	GLU	-1	-0.899	-0.958	22.591	-0.082	-0.082	0.000	0.000	0.000
43	A	48	GLU	-1	-0.836	-0.930	17.983	-0.118	-0.118	0.000	0.000	0.000
44	A	49	ALA	0	-0.052	-0.014	20.987	0.003	0.003	0.000	0.000	0.000
45	A	50	GLY	0	-0.052	-0.025	22.766	0.008	0.008	0.000	0.000	0.000
46	A	51	GLU	-1	-0.872	-0.935	20.791	-0.042	-0.042	0.000	0.000	0.000
47	A	52	VAL	0	-0.017	-0.014	18.457	0.007	0.007	0.000	0.000	0.000
48	A	53	TRP	0	-0.165	-0.075	21.085	0.007	0.007	0.000	0.000	0.000
49	A	54	LEU	0	0.024	-0.002	24.481	0.008	0.008	0.000	0.000	0.000
50	A	55	ALA	0	0.048	0.019	20.371	0.008	0.008	0.000	0.000	0.000
51	A	56	ALA	0	-0.072	-0.038	22.414	0.008	0.008	0.000	0.000	0.000
52	A	57	GLU	-1	-0.960	-0.970	23.298	-0.026	-0.026	0.000	0.000	0.000
53	A	58	HIS	0	-0.079	-0.043	25.590	0.004	0.004	0.000	0.000	0.000
54	A	59	GLU	-1	-0.943	-0.945	21.823	0.013	0.013	0.000	0.000	0.000
55	A	60	SER	0	-0.040	-0.015	19.404	-0.003	-0.003	0.000	0.000	0.000
56	A	61	ASN	0	0.025	-0.015	17.499	-0.012	-0.012	0.000	0.000	0.000
57	A	62	ASP	-1	-0.984	-0.987	13.646	0.107	0.107	0.000	0.000	0.000
58	A	63	ALA	0	0.070	0.041	14.923	-0.012	-0.012	0.000	0.000	0.000
59	A	64	LEU	0	0.030	0.017	16.943	-0.020	-0.020	0.000	0.000	0.000
60	A	65	ALA	0	-0.063	-0.039	12.418	-0.030	-0.030	0.000	0.000	0.000
61	A	66	GLU	-1	-0.919	-0.951	11.955	-0.116	-0.116	0.000	0.000	0.000
62	A	67	GLU	-1	-0.801	-0.894	13.470	-0.122	-0.122	0.000	0.000	0.000
63	A	68	ILE	0	-0.041	-0.025	14.024	-0.037	-0.037	0.000	0.000	0.000
64	A	69	SER	0	-0.106	-0.063	9.843	-0.065	-0.065	0.000	0.000	0.000
65	A	70	GLN	0	0.066	0.028	11.918	-0.073	-0.073	0.000	0.000	0.000
66	A	71	LEU	0	0.032	0.020	14.109	-0.019	-0.019	0.000	0.000	0.000
67	A	72	LEU	0	-0.065	-0.034	12.159	-0.019	-0.019	0.000	0.000	0.000
68	A	73	TYR	0	0.020	0.001	11.521	-0.014	-0.014	0.000	0.000	0.000
69	A	74	TRP	0	0.041	0.002	13.373	0.004	0.004	0.000	0.000	0.000
70	A	75	THR	0	-0.045	-0.026	16.931	0.030	0.030	0.000	0.000	0.000
71	A	76	GLN	0	-0.008	-0.013	11.691	-0.009	-0.009	0.000	0.000	0.000
72	A	77	VAL	0	0.011	0.012	15.627	0.021	0.021	0.000	0.000	0.000
73	A	78	LEU	0	-0.015	-0.003	17.786	0.030	0.030	0.000	0.000	0.000
74	A	79	MET	0	-0.066	-0.026	18.706	0.012	0.012	0.000	0.000	0.000
75	A	80	ILE	0	0.013	0.013	15.648	0.023	0.023	0.000	0.000	0.000
76	A	81	SER	0	-0.058	-0.017	20.175	0.027	0.027	0.000	0.000	0.000
77	A	82	ARG	1	0.883	0.926	23.026	0.146	0.146	0.000	0.000	0.000
78	A	83	GLY	0	-0.019	0.006	23.581	0.013	0.013	0.000	0.000	0.000
79	A	84	LEU	0	-0.058	-0.018	22.267	0.009	0.009	0.000	0.000	0.000
80	A	85	SER	0	-0.007	-0.006	20.418	-0.025	-0.025	0.000	0.000	0.000
81	A	86	LEU	0	0.046	0.007	14.592	0.006	0.006	0.000	0.000	0.000
82	A	87	ASP	-1	-0.877	-0.934	19.012	-0.202	-0.202	0.000	0.000	0.000
83	A	88	ASP	-1	-0.922	-0.969	22.137	-0.154	-0.154	0.000	0.000	0.000
84	A	89	VAL	0	-0.034	-0.024	20.562	0.018	0.018	0.000	0.000	0.000
85	A	90	TYR	0	0.035	-0.005	15.439	-0.003	-0.003	0.000	0.000	0.000
86	A	91	ARG	1	0.882	0.953	22.054	0.168	0.168	0.000	0.000	0.000
87	A	92	LYS	1	0.833	0.917	25.122	0.139	0.139	0.000	0.000	0.000
88	A	93	LEU	-1	-0.928	-0.931	20.801	-0.128	-0.128	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE)