FMO DATABASE

FMODB ID: PJQK9

Calculation Name: 1JY2-N-Xray18

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JY2

Chain ID: N

ChEMBL ID:

UniProt ID: P02672

Base Structure: X-ray

Registration Date: 2018-06-04

Reference:

DOI:

Apendix: None

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	86
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-210556.79248
FMO2-HF: Nuclear repulsion	188837.183616
FMO2-HF: Total energy	-21719.608864
FMO2-MP2: Total energy	-21778.777525

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(N:34:ACE)

Summations of interaction energy for fragment #1(N:34: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.
-0.178	1.208	-0.014	-0.644	-0.729	-0.002

Interaction energy analysis for fragmet #1(N:34:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.017

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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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	N	36	TRP	0	-0.034	-0.003	3.833	0.284	1.670	-0.014	-0.644	-0.729	-0.002
4	N	37	PRO	0	0.013	0.020	6.202	-0.147	-0.147	0.000	0.000	0.000	0.000
5	N	38	PHE	0	0.028	0.005	9.772	0.030	0.030	0.000	0.000	0.000	0.000
6	N	39	CYS	0	-0.021	-0.006	11.680	0.041	0.041	0.000	0.000	0.000	0.000
7	N	40	SER	0	0.049	0.041	13.851	-0.012	-0.012	0.000	0.000	0.000	0.000
8	N	41	ASP	-1	-0.881	-0.958	17.529	-0.098	-0.098	0.000	0.000	0.000	0.000
9	N	42	GLU	-1	-0.945	-0.977	20.449	-0.060	-0.060	0.000	0.000	0.000	0.000
10	N	43	ASP	-1	-0.847	-0.911	15.451	-0.106	-0.106	0.000	0.000	0.000	0.000
11	N	44	TRP	0	0.008	0.013	16.908	0.024	0.024	0.000	0.000	0.000	0.000
12	N	45	ASN	0	0.005	-0.013	19.453	0.007	0.007	0.000	0.000	0.000	0.000
13	N	46	THR	0	-0.047	-0.008	18.364	0.012	0.012	0.000	0.000	0.000	0.000
14	N	47	LYS	1	0.826	0.901	12.668	0.048	0.048	0.000	0.000	0.000	0.000
15	N	48	CYS	0	-0.003	-0.004	15.637	-0.024	-0.024	0.000	0.000	0.000	0.000
16	N	49	PRO	0	0.032	0.015	13.826	0.031	0.031	0.000	0.000	0.000	0.000
17	N	50	SER	0	-0.001	0.008	12.636	-0.002	-0.002	0.000	0.000	0.000	0.000
18	N	51	GLY	0	0.094	0.028	14.498	-0.026	-0.026	0.000	0.000	0.000	0.000
19	N	52	CYS	0	-0.016	-0.010	15.408	-0.011	-0.011	0.000	0.000	0.000	0.000
20	N	53	ARG	1	0.882	0.943	11.654	-0.134	-0.134	0.000	0.000	0.000	0.000
21	N	54	MET	0	0.050	0.018	16.310	-0.021	-0.021	0.000	0.000	0.000	0.000
22	N	55	LYS	1	0.881	0.945	19.382	-0.093	-0.093	0.000	0.000	0.000	0.000
23	N	56	GLY	0	0.046	0.031	19.611	-0.008	-0.008	0.000	0.000	0.000	0.000
24	N	57	LEU	0	0.022	0.002	17.964	-0.010	-0.010	0.000	0.000	0.000	0.000
25	N	58	ILE	0	0.008	0.002	21.519	-0.008	-0.008	0.000	0.000	0.000	0.000
26	N	59	ASP	-1	-0.777	-0.879	23.986	0.070	0.070	0.000	0.000	0.000	0.000
27	N	60	GLU	-1	-0.900	-0.943	22.545	0.018	0.018	0.000	0.000	0.000	0.000
28	N	61	VAL	0	0.018	0.021	25.304	-0.005	-0.005	0.000	0.000	0.000	0.000
29	N	62	ASP	-1	-0.772	-0.859	27.517	0.029	0.029	0.000	0.000	0.000	0.000
30	N	63	GLN	0	-0.005	0.026	28.658	-0.005	-0.005	0.000	0.000	0.000	0.000
31	N	64	ASP	-1	-0.838	-0.912	29.181	0.002	0.002	0.000	0.000	0.000	0.000
32	N	65	PHE	0	-0.011	-0.025	31.047	-0.003	-0.003	0.000	0.000	0.000	0.000
33	N	66	THR	0	0.034	0.044	33.370	-0.002	-0.002	0.000	0.000	0.000	0.000
34	N	67	SER	0	-0.025	0.000	33.957	-0.002	-0.002	0.000	0.000	0.000	0.000
35	N	68	ARG	1	0.884	0.937	32.589	-0.002	-0.002	0.000	0.000	0.000	0.000
36	N	69	ILE	0	0.038	0.018	37.054	-0.002	-0.002	0.000	0.000	0.000	0.000
37	N	70	ASN	0	-0.001	0.032	38.111	-0.001	-0.001	0.000	0.000	0.000	0.000
38	N	71	LYS	1	0.925	0.968	36.260	-0.008	-0.008	0.000	0.000	0.000	0.000
39	N	72	LEU	0	-0.012	0.000	40.509	-0.001	-0.001	0.000	0.000	0.000	0.000
40	N	73	ARG	1	0.886	0.930	42.105	-0.015	-0.015	0.000	0.000	0.000	0.000
41	N	74	ASP	-1	-0.740	-0.825	43.955	0.011	0.011	0.000	0.000	0.000	0.000
42	N	75	SER	0	-0.118	-0.043	45.561	-0.001	-0.001	0.000	0.000	0.000	0.000
43	N	76	LEU	0	-0.040	-0.024	46.860	-0.001	-0.001	0.000	0.000	0.000	0.000
44	N	77	PHE	0	-0.051	-0.022	47.567	0.000	0.000	0.000	0.000	0.000	0.000
45	N	78	NME	0	-0.039	0.018	48.294	0.001	0.001	0.000	0.000	0.000	0.000
46	N	82	HOH	0	0.024	0.018	15.703	-0.001	-0.001	0.000	0.000	0.000	0.000
47	N	83	HOH	0	0.036	0.026	44.496	0.001	0.001	0.000	0.000	0.000	0.000
48	N	84	HOH	0	-0.047	-0.029	33.787	-0.001	-0.001	0.000	0.000	0.000	0.000
49	N	85	HOH	0	0.037	0.030	40.124	-0.001	-0.001	0.000	0.000	0.000	0.000
50	N	86	HOH	0	-0.030	-0.025	29.120	-0.001	-0.001	0.000	0.000	0.000	0.000
51	N	87	HOH	0	0.035	0.023	36.728	-0.001	-0.001	0.000	0.000	0.000	0.000
52	N	88	HOH	0	-0.056	-0.036	33.276	0.001	0.001	0.000	0.000	0.000	0.000
53	N	89	HOH	0	-0.006	-0.016	46.821	0.000	0.000	0.000	0.000	0.000	0.000
54	N	90	HOH	0	-0.034	-0.027	24.087	-0.002	-0.002	0.000	0.000	0.000	0.000
55	N	91	HOH	0	-0.054	-0.050	43.069	0.001	0.001	0.000	0.000	0.000	0.000
56	N	93	HOH	0	-0.038	-0.024	43.817	-0.001	-0.001	0.000	0.000	0.000	0.000
57	N	94	HOH	0	-0.054	-0.029	45.713	0.000	0.000	0.000	0.000	0.000	0.000
58	N	96	HOH	0	-0.021	-0.016	22.694	0.003	0.003	0.000	0.000	0.000	0.000
59	N	97	HOH	0	-0.071	-0.093	38.344	0.000	0.000	0.000	0.000	0.000	0.000
60	N	99	HOH	0	-0.040	-0.039	27.686	0.000	0.000	0.000	0.000	0.000	0.000
61	N	100	HOH	0	-0.060	-0.039	22.978	-0.002	-0.002	0.000	0.000	0.000	0.000
62	N	101	HOH	0	-0.034	-0.022	13.747	-0.020	-0.020	0.000	0.000	0.000	0.000
63	N	102	HOH	0	0.043	0.034	14.544	0.003	0.003	0.000	0.000	0.000	0.000
64	N	104	HOH	0	0.031	0.011	46.472	0.000	0.000	0.000	0.000	0.000	0.000
65	N	106	HOH	0	0.006	0.013	24.229	0.003	0.003	0.000	0.000	0.000	0.000
66	N	107	HOH	0	-0.069	-0.053	28.382	0.002	0.002	0.000	0.000	0.000	0.000
67	N	110	HOH	0	-0.063	-0.032	23.487	0.003	0.003	0.000	0.000	0.000	0.000
68	N	112	HOH	0	0.013	0.019	22.247	0.004	0.004	0.000	0.000	0.000	0.000
69	N	115	HOH	0	-0.034	-0.030	16.227	-0.008	-0.008	0.000	0.000	0.000	0.000
70	N	116	HOH	0	-0.009	-0.001	31.415	0.000	0.000	0.000	0.000	0.000	0.000
71	N	119	HOH	0	0.017	0.012	25.359	-0.002	-0.002	0.000	0.000	0.000	0.000
72	N	121	HOH	0	-0.034	-0.024	22.084	0.002	0.002	0.000	0.000	0.000	0.000
73	N	122	HOH	0	-0.023	-0.032	35.690	0.000	0.000	0.000	0.000	0.000	0.000
74	N	123	HOH	0	-0.027	-0.024	14.228	0.014	0.014	0.000	0.000	0.000	0.000
75	N	125	HOH	0	0.048	0.033	9.502	0.007	0.007	0.000	0.000	0.000	0.000
76	N	126	HOH	0	0.042	0.031	35.192	0.001	0.001	0.000	0.000	0.000	0.000
77	N	130	HOH	0	-0.022	-0.014	17.407	0.002	0.002	0.000	0.000	0.000	0.000
78	N	132	HOH	0	-0.050	-0.061	42.752	0.000	0.000	0.000	0.000	0.000	0.000
79	N	134	HOH	0	0.008	0.009	13.358	0.013	0.013	0.000	0.000	0.000	0.000
80	N	136	HOH	0	-0.023	-0.020	17.791	0.007	0.007	0.000	0.000	0.000	0.000
81	O	122	HOH	0	0.006	0.005	28.111	0.000	0.000	0.000	0.000	0.000	0.000
82	P	50	HOH	0	-0.038	-0.034	30.561	-0.002	-0.002	0.000	0.000	0.000	0.000
83	P	56	HOH	0	-0.018	-0.014	39.058	0.000	0.000	0.000	0.000	0.000	0.000
84	R	118	HOH	0	-0.028	-0.023	22.207	0.004	0.004	0.000	0.000	0.000	0.000
85	R	119	HOH	0	0.032	0.021	11.238	0.002	0.002	0.000	0.000	0.000	0.000
86	R	159	HOH	0	0.003	0.003	16.628	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(N:34:ACE)