FMO DATABASE

FMODB ID: P89ZY

Calculation Name: 1X2I-A-Xray26

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X2I

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TZH8

Base Structure: X-ray

Registration Date: 2018-07-26

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	113
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-465545.327594
FMO2-HF: Nuclear repulsion	436085.438349
FMO2-HF: Total energy	-29459.889245
FMO2-MP2: Total energy	-29546.351075

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.
1.723	2.48	-0.011	-0.348	-0.399	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 : 0.026 / q_NPA : 0.003

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	3	LEU	0	0.008	0.026	3.850	1.088	1.821	-0.010	-0.346	-0.378
4	A	4	THR	0	0.008	0.007	6.944	0.113	0.113	0.000	0.000	0.000
5	A	5	LEU	0	0.013	0.001	8.554	-0.020	-0.020	0.000	0.000	0.000
6	A	6	ALA	0	0.048	0.005	12.223	0.005	0.005	0.000	0.000	0.000
7	A	7	GLU	-1	-0.853	-0.911	7.535	-0.458	-0.458	0.000	0.000	0.000
8	A	8	ARG	1	0.952	0.971	10.045	0.717	0.717	0.000	0.000	0.000
9	A	9	GLN	0	0.028	0.004	12.945	0.040	0.040	0.000	0.000	0.000
10	A	10	ARG	1	0.898	0.952	12.178	0.179	0.179	0.000	0.000	0.000
11	A	11	LEU	0	0.020	0.017	11.830	0.013	0.013	0.000	0.000	0.000
12	A	12	ILE	0	-0.020	0.008	15.985	0.014	0.014	0.000	0.000	0.000
13	A	13	VAL	0	-0.007	-0.009	18.565	0.020	0.020	0.000	0.000	0.000
14	A	14	GLU	-1	-0.810	-0.911	17.413	-0.160	-0.160	0.000	0.000	0.000
15	A	15	GLY	0	0.024	0.073	20.568	0.008	0.008	0.000	0.000	0.000
16	A	16	LEU	0	-0.037	-0.007	21.927	0.013	0.013	0.000	0.000	0.000
17	A	17	PRO	0	0.048	0.058	25.200	0.000	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.015	-0.038	27.815	0.005	0.005	0.000	0.000	0.000
19	A	19	VAL	0	-0.017	0.007	22.888	0.009	0.009	0.000	0.000	0.000
20	A	20	SER	0	0.061	0.030	22.658	-0.009	-0.009	0.000	0.000	0.000
21	A	21	ALA	0	0.079	0.028	18.331	-0.002	-0.002	0.000	0.000	0.000
22	A	22	THR	0	-0.040	-0.037	19.971	0.001	0.001	0.000	0.000	0.000
23	A	23	LEU	0	0.023	0.023	22.612	0.004	0.004	0.000	0.000	0.000
24	A	24	ALA	0	0.069	0.041	20.150	0.001	0.001	0.000	0.000	0.000
25	A	25	ARG	1	0.900	0.947	18.020	0.053	0.053	0.000	0.000	0.000
26	A	26	ARG	1	0.853	0.935	21.072	0.042	0.042	0.000	0.000	0.000
27	A	27	LEU	0	0.067	0.027	24.236	0.004	0.004	0.000	0.000	0.000
28	A	28	LEU	0	-0.006	-0.006	18.719	0.001	0.001	0.000	0.000	0.000
29	A	29	LYS	1	0.888	0.948	21.094	0.032	0.032	0.000	0.000	0.000
30	A	30	HIS	0	-0.039	0.003	24.183	0.008	0.008	0.000	0.000	0.000
31	A	31	PHE	0	0.001	-0.006	26.602	0.003	0.003	0.000	0.000	0.000
32	A	32	GLY	0	0.043	0.035	24.505	0.002	0.002	0.000	0.000	0.000
33	A	33	SER	0	-0.045	-0.036	22.080	-0.003	-0.003	0.000	0.000	0.000
34	A	34	VAL	0	0.050	0.006	19.221	0.004	0.004	0.000	0.000	0.000
35	A	35	GLU	-1	-0.848	-0.910	22.403	-0.092	-0.092	0.000	0.000	0.000
36	A	36	ARG	1	0.880	0.930	25.191	0.080	0.080	0.000	0.000	0.000
37	A	37	VAL	0	-0.028	0.004	23.785	0.006	0.006	0.000	0.000	0.000
38	A	38	PHE	0	0.001	-0.027	22.725	0.004	0.004	0.000	0.000	0.000
39	A	39	THR	0	-0.015	0.005	27.644	0.004	0.004	0.000	0.000	0.000
40	A	40	ALA	0	0.005	0.037	30.312	0.006	0.006	0.000	0.000	0.000
41	A	41	SER	0	0.017	0.008	32.163	-0.001	-0.001	0.000	0.000	0.000
42	A	42	VAL	0	0.057	0.007	34.759	0.000	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.016	0.011	36.401	0.001	0.001	0.000	0.000	0.000
44	A	44	GLU	-1	-0.807	-0.894	34.072	-0.049	-0.049	0.000	0.000	0.000
45	A	45	LEU	0	0.016	0.010	29.882	0.001	0.001	0.000	0.000	0.000
46	A	46	MET	0	-0.047	-0.011	32.984	0.001	0.001	0.000	0.000	0.000
47	A	47	LYS	1	0.928	1.012	34.658	0.034	0.034	0.000	0.000	0.000
48	A	48	VAL	0	-0.019	0.001	28.783	0.003	0.003	0.000	0.000	0.000
49	A	49	GLU	-1	-0.787	-0.882	31.214	-0.023	-0.023	0.000	0.000	0.000
50	A	50	GLY	0	-0.005	-0.003	30.499	-0.003	-0.003	0.000	0.000	0.000
51	A	51	ILE	0	-0.008	0.015	29.027	-0.004	-0.004	0.000	0.000	0.000
52	A	52	GLY	0	0.083	0.065	33.130	0.003	0.003	0.000	0.000	0.000
53	A	53	GLU	-1	-0.920	-1.001	36.093	-0.040	-0.040	0.000	0.000	0.000
54	A	54	LYS	1	0.954	0.966	37.473	0.037	0.037	0.000	0.000	0.000
55	A	55	ILE	0	0.072	0.044	31.093	-0.002	-0.002	0.000	0.000	0.000
56	A	56	ALA	0	0.022	0.021	32.898	-0.005	-0.005	0.000	0.000	0.000
57	A	57	LYS	1	0.940	0.961	33.918	0.038	0.038	0.000	0.000	0.000
58	A	58	GLU	-1	-0.895	-0.913	33.000	-0.063	-0.063	0.000	0.000	0.000
59	A	59	ILE	0	0.037	0.017	28.628	-0.005	-0.005	0.000	0.000	0.000
60	A	60	ARG	1	0.881	0.921	30.764	0.069	0.069	0.000	0.000	0.000
61	A	61	ARG	1	0.907	0.979	33.101	0.067	0.067	0.000	0.000	0.000
62	A	62	VAL	0	0.008	-0.008	27.828	-0.001	-0.001	0.000	0.000	0.000
63	A	63	ILE	0	-0.044	-0.012	27.925	-0.005	-0.005	0.000	0.000	0.000
64	A	64	THR	0	-0.079	-0.051	30.186	0.000	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.048	-0.005	33.226	0.004	0.004	0.000	0.000	0.000
66	A	66	PRO	0	0.022	0.034	33.246	-0.005	-0.005	0.000	0.000	0.000
67	A	67	TYR	0	-0.047	-0.052	29.034	-0.001	-0.001	0.000	0.000	0.000
68	A	68	ILE	0	-0.026	-0.029	32.731	0.004	0.004	0.000	0.000	0.000
69	A	69	GLU	-1	-0.849	-0.891	30.376	-0.114	-0.114	0.000	0.000	0.000
70	A	70	NME	0	-0.021	-0.004	34.090	0.002	0.002	0.000	0.000	0.000
71	A	73	HOH	0	-0.097	-0.114	22.776	0.003	0.003	0.000	0.000	0.000
72	A	74	HOH	0	-0.068	-0.047	30.731	-0.003	-0.003	0.000	0.000	0.000
73	A	75	HOH	0	-0.039	-0.055	35.158	0.001	0.001	0.000	0.000	0.000
74	A	76	HOH	0	-0.045	-0.032	26.976	0.001	0.001	0.000	0.000	0.000
75	A	77	HOH	0	-0.017	-0.016	29.725	-0.001	-0.001	0.000	0.000	0.000
76	A	78	HOH	0	0.018	0.012	31.126	-0.002	-0.002	0.000	0.000	0.000
77	A	79	HOH	0	0.009	0.002	30.006	-0.001	-0.001	0.000	0.000	0.000
78	A	80	HOH	0	-0.034	-0.034	28.819	0.002	0.002	0.000	0.000	0.000
79	A	81	HOH	0	0.036	0.028	35.700	0.000	0.000	0.000	0.000	0.000
80	A	82	HOH	0	-0.033	-0.030	35.245	0.000	0.000	0.000	0.000	0.000
81	A	85	HOH	0	-0.017	-0.013	33.731	0.001	0.001	0.000	0.000	0.000
82	A	86	HOH	0	-0.046	-0.037	30.601	0.000	0.000	0.000	0.000	0.000
83	A	88	HOH	0	0.019	0.008	24.359	-0.001	-0.001	0.000	0.000	0.000
84	A	89	HOH	0	-0.065	-0.046	17.607	0.002	0.002	0.000	0.000	0.000
85	A	90	HOH	0	0.035	0.024	27.562	0.001	0.001	0.000	0.000	0.000
86	A	91	HOH	0	-0.023	-0.017	32.836	0.000	0.000	0.000	0.000	0.000
87	A	92	HOH	0	-0.043	-0.024	32.302	-0.001	-0.001	0.000	0.000	0.000
88	A	94	HOH	0	0.035	0.019	12.160	-0.027	-0.027	0.000	0.000	0.000
89	A	95	HOH	0	-0.020	-0.013	31.507	0.000	0.000	0.000	0.000	0.000
90	A	96	HOH	0	0.008	0.013	17.372	-0.012	-0.012	0.000	0.000	0.000
91	A	98	HOH	0	0.009	0.004	25.621	0.001	0.001	0.000	0.000	0.000
92	A	99	HOH	0	0.037	0.023	36.722	-0.001	-0.001	0.000	0.000	0.000
93	A	100	HOH	0	-0.043	-0.034	16.366	0.003	0.003	0.000	0.000	0.000
94	A	101	HOH	0	-0.011	-0.016	30.939	-0.002	-0.002	0.000	0.000	0.000
95	A	102	HOH	0	-0.059	-0.042	30.151	0.001	0.001	0.000	0.000	0.000
96	A	103	HOH	0	-0.069	-0.058	17.876	-0.002	-0.002	0.000	0.000	0.000
97	A	104	HOH	0	-0.012	-0.021	38.578	0.001	0.001	0.000	0.000	0.000
98	A	105	HOH	0	0.039	0.035	26.937	-0.001	-0.001	0.000	0.000	0.000
99	A	106	HOH	0	-0.033	-0.025	38.814	0.001	0.001	0.000	0.000	0.000
100	A	107	HOH	0	-0.043	-0.029	34.015	0.001	0.001	0.000	0.000	0.000
101	A	108	HOH	0	-0.033	-0.018	35.722	0.001	0.001	0.000	0.000	0.000
102	A	116	HOH	0	0.036	0.021	40.304	-0.001	-0.001	0.000	0.000	0.000
103	A	117	HOH	0	-0.014	-0.012	29.296	0.000	0.000	0.000	0.000	0.000
104	A	118	HOH	0	0.004	0.006	34.129	0.000	0.000	0.000	0.000	0.000
105	A	119	HOH	0	-0.043	-0.031	29.886	0.002	0.002	0.000	0.000	0.000
106	A	120	HOH	0	0.021	0.025	10.398	-0.005	-0.005	0.000	0.000	0.000
107	A	122	HOH	0	0.032	0.021	13.354	-0.029	-0.029	0.000	0.000	0.000
108	A	123	HOH	0	-0.066	-0.066	4.768	0.141	0.165	-0.001	-0.002	-0.021
109	A	124	HOH	0	-0.012	-0.004	33.129	-0.002	-0.002	0.000	0.000	0.000
110	B	75	HOH	0	0.062	0.043	19.881	0.003	0.003	0.000	0.000	0.000
111	B	76	HOH	0	-0.004	-0.002	32.834	0.000	0.000	0.000	0.000	0.000
112	B	88	HOH	0	-0.006	-0.012	14.542	-0.028	-0.028	0.000	0.000	0.000
113	B	89	HOH	0	0.029	0.021	24.858	-0.002	-0.002	0.000	0.000	0.000

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