FMO DATABASE

FMODB ID: XRYL8

Calculation Name: 1Y5H-A-Xray31

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y5H

Chain ID: A

ChEMBL ID:

UniProt ID: P9WJA3

Base Structure: X-ray

Registration Date: 2018-09-06

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	174
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1109726.959261
FMO2-HF: Nuclear repulsion	1057594.255595
FMO2-HF: Total energy	-52132.703667
FMO2-MP2: Total energy	-52279.663208

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.
-1.007	-0.0039999999999996	-0.012	-0.426	-0.565	-0.001

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 : 0.001 / 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

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	THR	0	-0.007	0.023	3.860	0.979	1.903	-0.012	-0.414	-0.498	-0.001
4	A	4	ALA	0	0.077	0.021	6.874	-0.059	-0.059	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.948	0.952	10.380	0.351	0.351	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.885	-0.938	6.332	-1.799	-1.799	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.011	0.010	8.851	0.065	0.065	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.087	-0.011	11.518	0.119	0.119	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.037	0.011	14.613	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.040	0.004	17.176	0.026	0.026	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.019	0.023	18.990	0.011	0.011	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.002	0.030	21.732	0.015	0.015	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.048	0.012	24.075	0.004	0.004	0.000	0.000	0.000	0.000
14	A	39	CYS	0	-0.055	-0.017	26.429	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.013	0.028	27.872	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.028	0.015	31.293	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.796	-0.923	33.317	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.028	-0.020	34.590	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.776	-0.806	34.864	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.015	-0.010	38.184	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.024	0.015	37.223	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.026	-0.025	38.543	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.002	0.013	38.532	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.061	0.022	34.353	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.001	-0.003	34.712	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.063	-0.023	36.388	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.032	0.006	32.274	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.047	-0.013	31.044	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.870	0.938	32.511	0.059	0.059	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.995	-1.002	32.988	-0.089	-0.089	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.014	0.010	28.427	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.963	-0.966	29.054	-0.110	-0.110	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.060	-0.018	26.003	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.057	0.019	27.842	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.040	-0.031	25.659	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.026	0.001	26.787	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.039	0.018	24.343	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.001	0.000	26.482	0.003	0.003	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.035	0.032	29.631	0.004	0.004	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.961	-0.987	31.456	-0.050	-0.050	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.921	-0.978	29.057	-0.060	-0.060	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.937	-0.963	25.375	-0.104	-0.104	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.897	0.950	24.362	0.054	0.054	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.017	-0.018	22.621	0.002	0.002	0.000	0.000	0.000	0.000
45	A	46	HIS	0	-0.055	-0.037	26.192	0.008	0.008	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.029	0.026	27.024	0.006	0.006	0.000	0.000	0.000	0.000
47	A	48	MET	0	-0.052	0.008	23.007	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.032	0.031	27.354	0.008	0.008	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.017	0.014	28.112	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.762	-0.890	30.671	-0.072	-0.072	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.897	0.924	32.798	0.053	0.053	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.715	-0.812	31.623	-0.056	-0.056	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.027	0.022	34.674	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.034	-0.011	37.274	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.051	-0.037	37.057	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.908	0.966	32.839	0.049	0.049	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.064	0.043	38.850	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.041	-0.015	40.781	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.025	-0.007	42.184	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.038	-0.013	42.258	0.002	0.002	0.000	0.000	0.000	0.000
61	A	62	GLY	0	-0.032	-0.005	44.272	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.020	0.009	41.358	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.786	-0.876	45.331	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.011	-0.003	42.679	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.029	-0.028	42.734	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.035	-0.017	45.191	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.055	0.053	41.420	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	THR	0	0.015	-0.006	38.542	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.033	0.002	33.829	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.028	0.005	33.863	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.996	-0.993	34.914	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.011	0.000	35.077	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.015	0.014	30.381	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.851	0.922	30.456	0.040	0.040	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.891	-0.915	31.966	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.084	-0.042	27.655	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.006	-0.002	25.106	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.048	-0.018	21.168	0.006	0.006	0.000	0.000	0.000	0.000
79	A	80	TYR	0	0.010	-0.025	18.622	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.017	0.024	14.000	0.014	0.014	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.780	-0.910	13.235	-0.123	-0.123	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.002	-0.009	12.797	-0.047	-0.047	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.031	-0.016	9.196	-0.204	-0.204	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.038	-0.001	8.553	0.071	0.071	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.016	-0.013	6.425	-0.218	-0.218	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.058	0.002	6.377	0.037	0.037	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.026	0.011	6.956	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.855	-0.918	10.170	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	90	MET	0	-0.032	-0.005	9.377	0.010	0.010	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.008	-0.006	12.064	0.017	0.017	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.004	0.002	14.130	0.019	0.019	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.012	0.015	16.092	0.008	0.008	0.000	0.000	0.000	0.000
93	A	94	MET	0	-0.062	-0.038	15.748	0.003	0.003	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.947	-0.964	18.573	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.946	-0.972	20.373	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	97	HIS	0	-0.003	-0.004	21.445	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.091	-0.023	23.144	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.056	-0.006	20.993	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.857	0.882	19.909	0.110	0.110	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.923	0.946	19.138	0.136	0.136	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.012	0.022	17.145	0.028	0.028	0.000	0.000	0.000	0.000
102	A	103	PRO	0	0.026	0.005	18.334	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.005	0.008	14.331	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.012	-0.003	17.104	0.013	0.013	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.026	-0.017	16.672	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.935	-0.961	18.180	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	108	HIS	0	-0.021	-0.029	21.115	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.950	0.997	21.962	0.085	0.085	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.013	-0.001	20.847	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.051	-0.022	16.454	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.089	0.033	18.000	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.019	0.014	18.766	0.020	0.020	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.011	0.019	13.092	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.034	-0.023	16.338	0.045	0.045	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.762	-0.880	15.789	-0.193	-0.193	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.035	-0.024	15.880	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.719	-0.835	14.190	-0.356	-0.356	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.021	0.013	10.641	-0.083	-0.083	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.045	-0.023	11.702	-0.046	-0.046	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.834	0.923	13.986	0.308	0.308	0.000	0.000	0.000	0.000
121	A	122	HIS	0	-0.023	-0.011	9.718	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.010	0.019	8.546	-0.225	-0.225	0.000	0.000	0.000	0.000
123	A	124	PRO	0	-0.075	-0.031	7.539	-0.112	-0.112	0.000	0.000	0.000	0.000
124	A	125	NME	0	0.010	0.011	5.599	0.161	0.161	0.000	0.000	0.000	0.000
125	A	128	HOH	0	-0.044	-0.029	43.271	0.001	0.001	0.000	0.000	0.000	0.000
126	A	129	HOH	0	0.038	0.021	35.656	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	HOH	0	-0.011	-0.013	26.265	0.003	0.003	0.000	0.000	0.000	0.000
128	A	131	HOH	0	-0.053	-0.039	46.171	0.001	0.001	0.000	0.000	0.000	0.000
129	A	132	HOH	0	-0.050	-0.061	38.069	0.001	0.001	0.000	0.000	0.000	0.000
130	A	133	HOH	0	0.028	0.026	23.093	0.002	0.002	0.000	0.000	0.000	0.000
131	A	134	HOH	0	0.018	0.014	4.432	0.436	0.472	0.000	-0.006	-0.030	0.000
132	A	135	HOH	0	0.022	0.027	44.016	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	136	HOH	0	-0.020	-0.022	37.506	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	HOH	0	0.033	0.033	7.880	-0.069	-0.069	0.000	0.000	0.000	0.000
135	A	139	HOH	0	-0.029	-0.013	18.797	0.004	0.004	0.000	0.000	0.000	0.000
136	A	141	HOH	0	-0.023	-0.014	15.370	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	142	HOH	0	0.009	0.008	24.276	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	143	HOH	0	-0.012	-0.015	31.950	0.001	0.001	0.000	0.000	0.000	0.000
139	A	144	HOH	0	0.023	0.005	23.778	0.001	0.001	0.000	0.000	0.000	0.000
140	A	145	HOH	0	-0.021	-0.022	30.151	0.001	0.001	0.000	0.000	0.000	0.000
141	A	146	HOH	0	0.026	0.020	37.944	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	147	HOH	0	-0.002	0.007	44.473	0.001	0.001	0.000	0.000	0.000	0.000
143	A	148	HOH	0	-0.026	-0.019	22.143	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	150	HOH	0	-0.036	-0.035	28.479	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	151	HOH	0	-0.016	-0.026	33.543	0.002	0.002	0.000	0.000	0.000	0.000
146	A	152	HOH	0	-0.074	-0.069	18.237	0.013	0.013	0.000	0.000	0.000	0.000
147	A	155	HOH	0	-0.051	-0.042	31.151	0.001	0.001	0.000	0.000	0.000	0.000
148	A	157	HOH	0	-0.043	-0.047	29.152	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	158	HOH	0	-0.002	0.004	14.929	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	159	HOH	0	-0.035	-0.028	15.771	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	160	HOH	0	-0.038	-0.043	26.384	0.001	0.001	0.000	0.000	0.000	0.000
152	A	161	HOH	0	-0.030	-0.022	40.301	0.001	0.001	0.000	0.000	0.000	0.000
153	A	162	HOH	0	-0.051	-0.033	30.848	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	163	HOH	0	-0.011	-0.016	46.833	0.000	0.000	0.000	0.000	0.000	0.000
155	A	164	HOH	0	0.025	0.013	20.262	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	166	HOH	0	0.040	0.031	33.933	0.000	0.000	0.000	0.000	0.000	0.000
157	A	167	HOH	0	-0.060	-0.037	13.100	0.002	0.002	0.000	0.000	0.000	0.000
158	A	168	HOH	0	-0.017	-0.018	37.153	0.002	0.002	0.000	0.000	0.000	0.000
159	A	169	HOH	0	-0.061	-0.042	49.703	0.000	0.000	0.000	0.000	0.000	0.000
160	A	170	HOH	0	-0.031	-0.026	30.791	0.003	0.003	0.000	0.000	0.000	0.000
161	A	171	HOH	0	-0.033	-0.019	33.280	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	174	HOH	0	-0.041	-0.042	19.219	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	178	HOH	0	-0.041	-0.030	25.133	0.005	0.005	0.000	0.000	0.000	0.000
164	A	179	HOH	0	-0.036	-0.027	46.813	0.001	0.001	0.000	0.000	0.000	0.000
165	A	180	HOH	0	-0.034	-0.024	35.846	0.001	0.001	0.000	0.000	0.000	0.000
166	A	181	HOH	0	-0.036	-0.019	21.663	0.007	0.007	0.000	0.000	0.000	0.000
167	A	183	HOH	0	-0.008	-0.013	18.055	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	185	HOH	0	-0.030	-0.017	8.859	0.047	0.047	0.000	0.000	0.000	0.000
169	A	186	HOH	0	-0.048	-0.036	30.172	0.002	0.002	0.000	0.000	0.000	0.000
170	A	188	HOH	0	-0.071	-0.061	4.307	0.247	0.290	0.000	-0.006	-0.037	0.000
171	A	190	HOH	0	-0.025	-0.025	40.541	0.000	0.000	0.000	0.000	0.000	0.000
172	A	191	HOH	0	-0.028	-0.019	15.202	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	192	HOH	0	-0.034	-0.027	26.340	0.001	0.001	0.000	0.000	0.000	0.000
174	B	165	HOH	0	0.026	0.019	41.418	-0.001	-0.001	0.000	0.000	0.000	0.000

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