FMO DATABASE

FMODB ID: XNN6Q

Calculation Name: 1JY2-O-Xray18

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JY2

Chain ID: O

ChEMBL ID:

UniProt ID: P02672

Base Structure: X-ray

Registration Date: 2018-06-04

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	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	91
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-239493.587655
FMO2-HF: Nuclear repulsion	216127.040584
FMO2-HF: Total energy	-23366.547072
FMO2-MP2: Total energy	-23431.767671

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(O:63:ACE)

Summations of interaction energy for fragment #1(O:63: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.
1.282	2.077	-0.011	-0.378	-0.407	0

Interaction energy analysis for fragmet #1(O:63:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.007

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	O	65	LYS	1	0.996	1.006	3.851	1.656	2.451	-0.011	-0.378	-0.407
4	O	66	PRO	0	0.025	-0.005	7.089	-0.105	-0.105	0.000	0.000	0.000
5	O	67	PRO	0	-0.034	-0.003	8.354	-0.014	-0.014	0.000	0.000	0.000
6	O	68	ASP	-1	-0.778	-0.864	11.113	-0.148	-0.148	0.000	0.000	0.000
7	O	69	ALA	0	-0.051	-0.039	14.831	-0.035	-0.035	0.000	0.000	0.000
8	O	70	ASP	-1	-0.890	-0.952	17.582	-0.115	-0.115	0.000	0.000	0.000
9	O	71	GLY	0	0.045	0.049	20.973	0.015	0.015	0.000	0.000	0.000
10	O	72	CYS	0	-0.054	-0.027	22.604	-0.005	-0.005	0.000	0.000	0.000
11	O	73	LEU	0	0.016	0.015	25.935	0.003	0.003	0.000	0.000	0.000
12	O	74	HIS	0	0.056	0.053	27.931	0.001	0.001	0.000	0.000	0.000
13	O	75	ALA	0	0.041	0.028	31.186	-0.002	-0.002	0.000	0.000	0.000
14	O	76	ASP	-1	-0.750	-0.835	34.446	-0.037	-0.037	0.000	0.000	0.000
15	O	77	PRO	0	-0.001	-0.010	32.681	-0.003	-0.003	0.000	0.000	0.000
16	O	78	ASP	-1	-0.785	-0.831	31.947	-0.037	-0.037	0.000	0.000	0.000
17	O	79	LEU	0	-0.080	-0.030	31.589	0.001	0.001	0.000	0.000	0.000
18	O	80	GLY	0	0.034	0.038	28.157	-0.002	-0.002	0.000	0.000	0.000
19	O	81	VAL	0	-0.004	-0.015	22.448	-0.002	-0.002	0.000	0.000	0.000
20	O	82	LEU	0	0.002	0.017	25.660	0.008	0.008	0.000	0.000	0.000
21	O	83	CYS	0	0.033	0.001	21.909	-0.016	-0.016	0.000	0.000	0.000
22	O	84	PRO	0	-0.008	0.001	21.603	0.012	0.012	0.000	0.000	0.000
23	O	85	THR	0	0.058	0.022	23.903	0.004	0.004	0.000	0.000	0.000
24	O	86	GLY	0	0.058	0.013	24.782	-0.002	-0.002	0.000	0.000	0.000
25	O	87	CYS	0	-0.009	-0.002	25.851	0.003	0.003	0.000	0.000	0.000
26	O	88	LYS	1	1.000	1.015	24.811	0.063	0.063	0.000	0.000	0.000
27	O	89	LEU	0	0.029	0.014	20.104	-0.003	-0.003	0.000	0.000	0.000
28	O	90	GLN	0	0.007	0.003	23.133	0.000	0.000	0.000	0.000	0.000
29	O	91	ASP	-1	-0.885	-0.944	25.417	-0.032	-0.032	0.000	0.000	0.000
30	O	92	THR	0	-0.015	-0.003	21.131	-0.004	-0.004	0.000	0.000	0.000
31	O	93	LEU	0	0.013	0.003	18.919	-0.001	-0.001	0.000	0.000	0.000
32	O	94	VAL	0	-0.016	0.004	22.808	0.004	0.004	0.000	0.000	0.000
33	O	95	ARG	1	0.880	0.942	26.144	0.038	0.038	0.000	0.000	0.000
34	O	96	GLN	0	0.045	0.032	19.396	0.007	0.007	0.000	0.000	0.000
35	O	97	GLU	-1	-0.748	-0.843	23.049	0.019	0.019	0.000	0.000	0.000
36	O	98	ARG	1	0.950	0.977	23.943	0.013	0.013	0.000	0.000	0.000
37	O	99	PRO	0	0.041	0.032	24.957	0.004	0.004	0.000	0.000	0.000
38	O	100	ILE	0	0.028	0.037	20.235	0.001	0.001	0.000	0.000	0.000
39	O	101	ARG	1	0.857	0.910	23.098	-0.031	-0.031	0.000	0.000	0.000
40	O	102	LYS	1	0.924	0.980	25.749	0.006	0.006	0.000	0.000	0.000
41	O	103	SER	0	0.025	-0.009	24.895	0.001	0.001	0.000	0.000	0.000
42	O	104	ILE	0	-0.032	-0.007	21.660	0.003	0.003	0.000	0.000	0.000
43	O	105	GLU	-1	-0.979	-0.983	25.981	0.015	0.015	0.000	0.000	0.000
44	O	106	ASP	-1	-0.824	-0.919	29.626	-0.003	-0.003	0.000	0.000	0.000
45	O	107	LEU	0	0.000	-0.012	24.501	0.000	0.000	0.000	0.000	0.000
46	O	108	ARG	1	0.897	0.948	25.864	-0.033	-0.033	0.000	0.000	0.000
47	O	109	ASN	0	0.054	0.028	30.075	0.003	0.003	0.000	0.000	0.000
48	O	110	THR	0	-0.020	0.009	30.794	-0.002	-0.002	0.000	0.000	0.000
49	O	111	VAL	0	0.004	-0.002	28.344	-0.001	-0.001	0.000	0.000	0.000
50	O	112	ASP	-1	-0.864	-0.936	31.595	0.025	0.025	0.000	0.000	0.000
51	O	113	SER	0	-0.131	-0.047	34.776	-0.001	-0.001	0.000	0.000	0.000
52	O	114	VAL	0	-0.069	-0.020	32.346	-0.002	-0.002	0.000	0.000	0.000
53	O	115	NME	0	-0.024	-0.005	35.152	-0.001	-0.001	0.000	0.000	0.000
54	N	84	HOH	0	-0.019	-0.013	21.496	-0.002	-0.002	0.000	0.000	0.000
55	O	117	HOH	0	0.038	0.020	27.294	-0.001	-0.001	0.000	0.000	0.000
56	O	118	HOH	0	-0.065	-0.046	26.566	0.001	0.001	0.000	0.000	0.000
57	O	120	HOH	0	-0.046	-0.030	31.736	0.001	0.001	0.000	0.000	0.000
58	O	121	HOH	0	-0.027	-0.015	29.158	0.000	0.000	0.000	0.000	0.000
59	O	122	HOH	0	-0.027	-0.019	17.536	0.001	0.001	0.000	0.000	0.000
60	O	123	HOH	0	-0.037	-0.022	22.916	0.005	0.005	0.000	0.000	0.000
61	O	124	HOH	0	-0.041	-0.031	36.526	-0.001	-0.001	0.000	0.000	0.000
62	O	125	HOH	0	-0.010	-0.003	27.817	0.001	0.001	0.000	0.000	0.000
63	O	127	HOH	0	0.006	0.016	26.968	0.003	0.003	0.000	0.000	0.000
64	O	128	HOH	0	-0.049	-0.036	16.207	0.012	0.012	0.000	0.000	0.000
65	O	129	HOH	0	0.010	0.008	31.317	0.002	0.002	0.000	0.000	0.000
66	O	131	HOH	0	0.030	0.024	23.445	0.003	0.003	0.000	0.000	0.000
67	O	132	HOH	0	-0.013	-0.004	32.092	0.001	0.001	0.000	0.000	0.000
68	O	137	HOH	0	0.024	0.024	37.585	0.001	0.001	0.000	0.000	0.000
69	O	138	HOH	0	0.001	-0.006	32.392	-0.001	-0.001	0.000	0.000	0.000
70	O	139	HOH	0	-0.041	-0.030	23.783	0.003	0.003	0.000	0.000	0.000
71	O	140	HOH	0	-0.010	-0.018	29.928	0.002	0.002	0.000	0.000	0.000
72	O	141	HOH	0	-0.048	-0.036	37.603	-0.001	-0.001	0.000	0.000	0.000
73	O	142	HOH	0	-0.039	-0.027	23.305	0.004	0.004	0.000	0.000	0.000
74	O	145	HOH	0	-0.039	-0.025	27.341	-0.001	-0.001	0.000	0.000	0.000
75	O	147	HOH	0	-0.028	-0.028	23.776	0.002	0.002	0.000	0.000	0.000
76	O	148	HOH	0	-0.029	-0.028	36.109	-0.001	-0.001	0.000	0.000	0.000
77	O	151	HOH	0	-0.026	-0.020	22.813	-0.006	-0.006	0.000	0.000	0.000
78	O	153	HOH	0	-0.055	-0.026	34.955	0.000	0.000	0.000	0.000	0.000
79	O	154	HOH	0	0.025	0.012	34.809	0.001	0.001	0.000	0.000	0.000
80	O	159	HOH	0	-0.008	-0.007	24.310	-0.001	-0.001	0.000	0.000	0.000
81	O	161	HOH	0	-0.016	-0.023	33.383	-0.001	-0.001	0.000	0.000	0.000
82	O	162	HOH	0	-0.107	-0.131	37.814	0.001	0.001	0.000	0.000	0.000
83	O	165	HOH	0	-0.142	-0.090	37.503	0.001	0.001	0.000	0.000	0.000
84	O	166	HOH	0	-0.049	-0.042	31.102	-0.001	-0.001	0.000	0.000	0.000
85	O	168	HOH	0	-0.063	-0.034	11.913	-0.012	-0.012	0.000	0.000	0.000
86	O	169	HOH	0	-0.024	-0.013	32.809	0.001	0.001	0.000	0.000	0.000
87	O	171	HOH	0	-0.033	-0.032	28.808	0.000	0.000	0.000	0.000	0.000
88	O	172	HOH	0	-0.046	-0.047	26.839	0.000	0.000	0.000	0.000	0.000
89	O	174	HOH	0	-0.039	-0.033	16.208	-0.004	-0.004	0.000	0.000	0.000
90	P	61	HOH	0	-0.012	-0.018	24.205	0.002	0.002	0.000	0.000	0.000
91	Q	83	HOH	0	0.034	0.028	30.726	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(O:63:ACE)